From alexande at cab.cnea.gov.ar  Thu Feb  1 00:02:17 2007
From: alexande at cab.cnea.gov.ar (Alexander Hernandez)
Date: Wed, 31 Jan 2007 20:02:17 -0300
Subject: [Pw_forum] lambda calculation from the a2F(w) files
Message-ID: <45C11FF9.3010403@cab.cnea.gov.ar>

Dear pw_users,
        does someone know which is the normalization of the a2F function
generated by the espresso 3.2 during an electron-phonon calculation?

We tried to reproduce the lambda values generated by matdyn.f90 using
the a2F(w) files. At first, we used the formula that appears in the
majority of the papers, including the McMillan and the Allen-Dynes
papers that is  (lambda=2*\int a2F/w dw), and we could not obtain the
same results. A quick inspection of the source code suggests that in
order to used the above formula, the a2F values should first be divided
by  2*pi. Or what is the same, one should instead use the formula
(lambda=(1/\pi)*\int a2F/w dw) that seems to be implemented in matdyn.
Is this correct?

Thanks in advance,
Alexander







From naromero at gmail.com  Thu Feb  1 03:30:14 2007
From: naromero at gmail.com (Nichols A. Romero)
Date: Wed, 31 Jan 2007 21:30:14 -0500
Subject: [Pw_forum] a question about a calculation on a relatively large system
In-Reply-To: <dac27ff50701311349r61c0842ew5a749ccd75ba727c@mail.gmail.com>
References: <dac27ff50701151127k638aede7qd7e2e50663159c7b@mail.gmail.com>
	 <421493EA-D152-4912-8B08-705AB755EEEC@nest.sns.it>
	 <dac27ff50701160819j9987059j9eaeb8db16f372e8@mail.gmail.com>
	 <484321DC-4E72-449C-953A-0D74635C06C1@nest.sns.it>
	 <dac27ff50701311349r61c0842ew5a749ccd75ba727c@mail.gmail.com>
Message-ID: <6ac064b60701311830p32335063yc19a31e4a03d976c@mail.gmail.com>

Peter,

Are you using the most recent version of pw.x (PWSCF)?

pw.x has special routines for the gamma point calculatiosn, so with enough
processors you should be OK going up to the 1000 atoms range with ecutwfc=30
Ry.

I don't have the most recent version of pw.x compiled. All I have the last
2.x.x. series and a CVS version from a couple of months ago. I can try
running your input file on my SGI Altix. How many processors did you use?

I presume those are pseudopotentials from the PWSCF website.

I can try running that input file tomorrow morning.


On 1/31/07, Peter Winey <peterwiney at gmail.com> wrote:
>
> Dear all,
>
> Thanks a lot for all the expert advice! I tried cpv on my system and it
> worked fine!
>
> Well, I am still curious why pw.x did not work. It would be useful
> to identify whether
> or not it is due to the system size.
>
> A couple of things that I have tested:
> 1. Using "restart_mode='restart' ", the run stopped at the same point.
> 2. Using smaller ecutwfc did not help either.
> 3. Runing the job on an SGI and a PC cluster, no difference found
>
> In this case, I am not sure what to try next. The pw.x input file is as
> follows (sorry about
> its length). If someone can have a quick test run on it, I would really
> appreciate it.
>
> ---------------pw.x input file-------------------------------
> relax
> CxHy
> &control
>     calculation='relax'
>     restart_mode='from_scratch',
>     wf_collect=.true.,
>     prefix='pwscf',
>     pseudo_dir = '/usr/local/src/espresso-3.0/pseudo',
>     outdir='.',
>     forc_conv_thr = 0.001
>    tprnfor=.true.
>    nstep =5000
>  /
>  &system
>                        ibrav = 8
>                    celldm(1) = 16.1666058323
>                    celldm(2) = 3.06639392168
>                    celldm(3) = 1.29421390999
>     nat=248, ntyp=2,
>     ecutwfc = 30.0,
>     occupations='fixed',
>  /
>  &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
>  /
>  &ions
>    upscale=10
>  /
> ATOMIC_SPECIES
> C   12.0107 C.pbe-van_ak.UPF
> H   1.00794 H.pbe-van_ak.UPF
> K_POINTS {gamma}
> ATOMIC_POSITIONS {crystal}
> C 0.9217 0.25 0.3256
> C 0.5783 0.75 0.8256
> C 0.0783 0.75 0.6744
> C 0.4217 0.25 0.1744
> C 0.0044 0.25 0.4345
> C 0.4956 0.75 0.9345
> C 0.9956 0.75 0.5655
> C 0.5044 0.25 0.0655
> C 0.0674 0.20162 0.4754
> C 0.4326 0.79838 0.9754
> C 0.9326 0.70162 0.5246
> C 0.5674 0.29838 0.0246
> C 0.9326 0.79838 0.5246
> C 0.5674 0.20162 0.0246
> C 0.0674 0.29838 0.4754
> C 0.4326 0.70162 0.9754
> C 0.068 0.15944 0.39951
> C 0.432 0.84056 0.89951
> C 0.932 0.65944 0.60049
> C 0.568 0.34056 0.10049
> C 0.932 0.84056 0.60049
> C 0.568 0.15944 0.10049
> C 0.068 0.34056 0.39951
> C 0.432 0.65944 0.89951
> C 0.0046 0.16377 0.2802
> C 0.4954 0.83623 0.7802
> C 0.9954 0.66377 0.7198
> C 0.5046 0.33623 0.2198
> C 0.9954 0.83623 0.7198
> C 0.5046 0.16377 0.2198
> C 0.0046 0.33623 0.2802
> C 0.4954 0.66377 0.7802
> C 0.9221 0.20631 0.2476
> C 0.5779 0.79369 0.7476
> C 0.0779 0.70631 0.7524
> C 0.4221 0.29369 0.2524
> C 0.0779 0.79369 0.7524
> C 0.4221 0.20631 0.2524
> C 0.9221 0.29369 0.2476
> C 0.5779 0.70631 0.7476
> C 0.0866 0.13154 0.1954
> C 0.4134 0.86846 0.6954
> C 0.9134 0.63154 0.8046
> C 0.5866 0.36846 0.3046
> C 0.9134 0.86846 0.8046
> C 0.5866 0.13154 0.3046
> C 0.0866 0.36846 0.1954
> C 0.4134 0.63154 0.6954
> C 0.0975 0.14886 0.0763
> C 0.4025 0.85114 0.5763
> C 0.9025 0.64886 0.9237
> C 0.5975 0.35114 0.4237
> C 0.9025 0.85114 0.9237
> C 0.5975 0.14886 0.4237
> C 0.0975 0.35114 0.0763
> C 0.4025 0.64886 0.5763
> C 0.0252 0.19708 0.0455
> C 0.4748 0.80292 0.5455
> C 0.9748 0.69708 0.9545
> C 0.5252 0.30292 0.4545
> C 0.9748 0.80292 0.9545
> C 0.5252 0.19708 0.4545
> C 0.0252 0.30292 0.0455
> C 0.4748 0.69708 0.5455
> C 0.93 0.22297 0.12521
> C 0.57 0.77703 0.62521
> C 0.07 0.72297 0.87479
> C 0.43 0.27703 0.37479
> C 0.07 0.77703 0.87479
> C 0.43 0.22297 0.37479
> C 0.93 0.27703 0.12521
> C 0.57 0.72297 0.62521
> C 0.1108 0.22313 0.95068
> C 0.3892 0.77687 0.45068
> C 0.8892 0.72313 0.04932
> C 0.6108 0.27687 0.54932
> C 0.8892 0.77687 0.04932
> C 0.6108 0.22313 0.54932
> C 0.1108 0.27687 0.95068
> C 0.3892 0.72313 0.45068
> C 0.1646 0.11297 0.39613
> C 0.3354 0.88703 0.89613
> C 0.8354 0.61297 0.60387
> C 0.6646 0.38703 0.10387
> C 0.8354 0.88703 0.60387
> C 0.6646 0.11297 0.10387
> C 0.1646 0.38703 0.39613
> C 0.3354 0.61297 0.89613
> C 0.2393 0.08719 0.4884
> C 0.2607 0.91281 0.9884
> C 0.7607 0.58719 0.5116
> C 0.7393 0.41281 0.0116
> C 0.7607 0.91281 0.5116
> C 0.7393 0.08719 0.0116
> C 0.2393 0.41281 0.4884
> C 0.2607 0.58719 0.9884
> C 0.3266 0.04374 0.4613
> C 0.1734 0.95626 0.9613
> C 0.6734 0.54374 0.5387
> C 0.8266 0.45626 0.0387
> C 0.6734 0.95626 0.5387
> C 0.8266 0.04374 0.0387
> C 0.3266 0.45626 0.4613
> C 0.1734 0.54374 0.9613
> C 0.3386 0.0266 0.3431
> C 0.1614 0.9734 0.8431
> C 0.6614 0.5266 0.6569
> C 0.8386 0.4734 0.1569
> C 0.6614 0.9734 0.6569
> C 0.8386 0.0266 0.1569
> C 0.3386 0.4734 0.3431
> C 0.1614 0.5266 0.8431
> C 0.2643 0.05242 0.2492
> C 0.2357 0.94758 0.7492
> C 0.7357 0.55242 0.7508
> C 0.7643 0.44758 0.2508
> C 0.7357 0.94758 0.7508
> C 0.7643 0.05242 0.2508
> C 0.2643 0.44758 0.2492
> C 0.2357 0.55242 0.7492
> C 0.177 0.09588 0.2738
> C 0.323 0.90412 0.7738
> C 0.823 0.59588 0.7262
> C 0.677 0.40412 0.2262
> C 0.823 0.90412 0.7262
> C 0.677 0.09588 0.2262
> C 0.177 0.40412 0.2738
> C 0.323 0.59588 0.7738
> C 0.2052 0.1385 0.9741
> C 0.2948 0.8615 0.4741
> C 0.7948 0.6385 0.0259
> C 0.7052 0.3615 0.5259
> C 0.7948 0.8615 0.0259
> C 0.7052 0.1385 0.5259
> C 0.2052 0.3615 0.9741
> C 0.2948 0.6385 0.4741
> C 0.2871 0.09507 0.9432
> C 0.2129 0.90493 0.4432
> C 0.7129 0.59507 0.0568
> C 0.7871 0.40493 0.5568
> C 0.7129 0.90493 0.0568
> C 0.7871 0.09507 0.5568
> C 0.2871 0.40493 0.9432
> C 0.2129 0.59507 0.4432
> C 0.3808 0.09512 0.8396
> C 0.1192 0.90488 0.3396
> C 0.6192 0.59512 0.1604
> C 0.8808 0.40488 0.6604
> C 0.6192 0.90488 0.1604
> C 0.8808 0.09512 0.6604
> C 0.3808 0.40488 0.8396
> C 0.1192 0.59512 0.3396
> C 0.3916 0.13816 0.7686
> C 0.1084 0.86184 0.2686
> C 0.6084 0.63816 0.2314
> C 0.8916 0.36184 0.7314
> C 0.6084 0.86184 0.2314
> C 0.8916 0.13816 0.7314
> C 0.3916 0.36184 0.7686
> C 0.1084 0.63816 0.2686
> C 0.3093 0.18228 0.7974
> C 0.1907 0.81772 0.2974
> C 0.6907 0.68228 0.2026
> C 0.8093 0.31772 0.7026
> C 0.6907 0.81772 0.2026
> C 0.8093 0.18228 0.7026
> C 0.3093 0.31772 0.7974
> C 0.1907 0.68228 0.2974
> C 0.2145 0.18316 0.89954
> C 0.2855 0.81684 0.39954
> C 0.7855 0.68316 0.10046
> C 0.7145 0.31684 0.60046
> C 0.7855 0.81684 0.10046
> C 0.7145 0.18316 0.60046
> C 0.2145 0.31684 0.89954
> C 0.2855 0.68316 0.39954
> H 0.1087 0.1988 0.5547
> H 0.3913 0.8012 0.0547
> H 0.8913 0.6988 0.4453
> H 0.6087 0.3012 0.9453
> H 0.8913 0.8012 0.4453
> H 0.6087 0.1988 0.9453
> H 0.1087 0.3012 0.5547
> H 0.3913 0.6988 0.0547
> H 0.2312 0.0989 0.5694
> H 0.2688 0.9011 0.0694
> H 0.7688 0.5989 0.4306
> H 0.7312 0.4011 0.9306
> H 0.7688 0.9011 0.4306
> H 0.7312 0.0989 0.9306
> H 0.2312 0.4011 0.5694
> H 0.2688 0.5989 0.0694
> H 0.3783 0.0258 0.5242
> H 0.1217 0.9742 0.0242
> H 0.6217 0.5258 0.4758
> H 0.8783 0.4742 0.9758
> H 0.6217 0.9742 0.4758
> H 0.8783 0.0258 0.9758
> H 0.3783 0.4742 0.5242
> H 0.1217 0.5258 0.0242
> H 0.3981 0.9969 0.3259
> H 0.1019 0.0031 0.8259
> H 0.6019 0.4969 0.6741
> H 0.8981 0.5031 0.1741
> H 0.6019 0.0031 0.6741
> H 0.8981 0.9969 0.1741
> H 0.3981 0.5031 0.3259
> H 0.1019 0.4969 0.8259
> H 0.2733 0.0403 0.1686
> H 0.2267 0.9597 0.6686
> H 0.7267 0.5403 0.8314
> H 0.7733 0.4597 0.3314
> H 0.7267 0.9597 0.8314
> H 0.7733 0.0403 0.3314
> H 0.2733 0.4597 0.1686
> H 0.2267 0.5403 0.6686
> H 0.28 0.0654 0.9919
> H 0.22 0.9346 0.4919
> H 0.72 0.5654 0.0081
> H 0.78 0.4346 0.5081
> H 0.72 0.9346 0.0081
> H 0.78 0.0654 0.5081
> H 0.28 0.4346 0.9919
> H 0.22 0.5654 0.4919
> H 0.4373 0.0653 0.8181
> H 0.0627 0.9347 0.3181
> H 0.5627 0.5653 0.1819
> H 0.9373 0.4347 0.6819
> H 0.5627 0.9347 0.1819
> H 0.9373 0.0653 0.6819
> H 0.4373 0.4347 0.8181
> H 0.0627 0.5653 0.3181
> H 0.4562 0.1377 0.6988
> H 0.0438 0.8623 0.1988
> H 0.5438 0.6377 0.3012
> H 0.9562 0.3623 0.8012
> H 0.5438 0.8623 0.3012
> H 0.9562 0.1377 0.8012
> H 0.4562 0.3623 0.6988
> H 0.0438 0.6377 0.1988
> H 0.3178 0.2116 0.7476
> H 0.1822 0.7884 0.2476
> H 0.6822 0.7116 0.2524
> H 0.8178 0.2884 0.7524
> H 0.6822 0.7884 0.2524
> H 0.8178 0.2116 0.7524
> H 0.3178 0.2884 0.7476
> H 0.1822 0.7116 0.2476
>
>



-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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From asen at gate.sinica.edu.tw  Thu Feb  1 03:55:03 2007
From: asen at gate.sinica.edu.tw (A Sen)
Date: Thu, 1 Feb 2007 10:55:03 +0800
Subject: [Pw_forum] About (7,3) nanowire coordinates
In-Reply-To: <20070131145202.32338.26577.Mailman@democritos.sissa.it>
References: <20070131145202.32338.26577.Mailman@democritos.sissa.it>
Message-ID: <20070201024517.M31718@gate.sinica.edu.tw>

> The coordinates for the (7,3) Au nanowire are available on the Science 
> website. ?Check under the supplemental data for the paper. ?This provides 
> the positions in a_0 units as well as the forces on each atom. ?If you are 
> unable to access this, let me know and I'll send them your way.

Dear Derek,
???????????????? Thank you so much for your reply. I have got those 85coordinates from the site (as referred in the paper) for the triangular lattice of (7,3) Au chiral nanowire.
However, I want to reproduce those set of coordinates. I would greatlyappreciate if you could please help me out in? generating those 85 coordinates.
Looking forward to your? reply,
With best regards,
Arijit 
 
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From umari at democritos.it  Thu Feb  1 11:55:24 2007
From: umari at democritos.it (umari at democritos.it)
Date: Thu, 01 Feb 2007 11:55:24 +0100
Subject: [Pw_forum] Re: a question about a calculation on a relatively large system
Message-ID: <20070201115524.ta6frpcjdrk04kog@mail.democritos.it>

Dear Peter,

I would suggest for checking pw.x the option
diagonalization='cg', in this way a conjugate-gradient
algorithm is used for finding  the ground-state of the
KS-Hamiltonian, instead of the 'davidson' algorithm.
It will be slower but maybe more stable.

The main difference between the cp.x and pw.x (at gamma-point)
codes is that cp.x minimizes directly the total energy avoiding
charge-mixing. This could turn into more stability in case of
large systems.


Paolo

----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.



From wierzbom at ts.infn.it  Thu Feb  1 16:20:11 2007
From: wierzbom at ts.infn.it (Malgorzata Wierzbowska)
Date: Thu, 1 Feb 2007 16:20:11 +0100 (CET)
Subject: [Pw_forum] lambda calculation from the a2F(w) files
In-Reply-To: <45C11FF9.3010403@cab.cnea.gov.ar>
References: <45C11FF9.3010403@cab.cnea.gov.ar>
Message-ID: <Pine.LNX.4.61.0702011617080.10289@dawn.ts.infn.it>

On Wed, 31 Jan 2007, Alexander Hernandez wrote:

>
> Dear pw_users,
>        does someone know which is the normalization of the a2F function
> generated by the espresso 3.2 during an electron-phonon calculation?
>
> We tried to reproduce the lambda values generated by matdyn.f90 using
> the a2F(w) files. At first, we used the formula that appears in the
> majority of the papers, including the McMillan and the Allen-Dynes
> papers that is  (lambda=2*\int a2F/w dw), and we could not obtain the
> same results. A quick inspection of the source code suggests that in
> order to used the above formula, the a2F values should first be divided
> by  2*pi. Or what is the same, one should instead use the formula
> (lambda=(1/\pi)*\int a2F/w dw) that seems to be implemented in matdyn.
> Is this correct?
>

    Dear Alexander,
    You need to divide it by 2*pi*DOS(both spins) before
    using it in McMillan's formula.
    I attach here the latex files with the equations --
    because the postscript was too big for the forum.
    The most relevant for your question are Eqs. 2, 3, 5 and 6.

    Gosia
PS. I hope you know how to generate ps-file and the latex
     source is not too big.
PSS. Now I have a question: how to make some files public
      from my account?


> Thanks in advance,
> Alexander
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From chen_shao_hua197 at yahoo.com.tw  Thu Feb  1 18:57:47 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Fri, 2 Feb 2007 01:57:47 +0800 (CST)
Subject: [Pw_forum] How to choose the suitable lambdas from el-ph output ?
Message-ID: <589462.58046.qm@web73009.mail.tp2.yahoo.com>

Dear members,
When I calculated the el-ph interaction ,the output
file shows ten different lambda datas from Gaussian
Broadening  0.010 to 0.1 Ry as below :

electron-phonon interaction  ...

     Gaussian Broadening:   0.010 Ry, ngauss=   1
     DOS =  1.571120 states/spin/Ry/Unit Cell at Ef= 
8.320255 eV
     double delta at Ef = 21.385257
     lambda( 1)=  0.051882   gamma=  0.731974 GHz
     lambda( 2)= -0.071021   gamma= -1.275961 GHz
     lambda( 3)=  1.701719   gamma= 75.615803 GHz     
                            ..
                            ..
                            ..
  Gaussian Broadening:   0.100 Ry, ngauss=   1
     DOS =  2.674519 states/spin/Ry/Unit Cell at Ef= 
8.288962 eV
     double delta at Ef = 17.639171
     lambda( 1)=  0.052070   gamma=  1.250555 GHz
     lambda( 2)=  0.181461   gamma=  5.549722 GHz
     lambda( 3)=  0.372624   gamma= 28.185890 GHz
                          
My question is how to choose the suitable one of them
?
By now I choose the one which its Ef is the most
neariest from scf calculted Ef.Does it make sense ?

Best Regards
max



___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/


From giannozz at nest.sns.it  Fri Feb  2 09:29:47 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 2 Feb 2007 09:29:47 +0100
Subject: [Pw_forum] lambda calculation from the a2F(w) files
In-Reply-To: <Pine.LNX.4.61.0702011617080.10289@dawn.ts.infn.it>
References: <45C11FF9.3010403@cab.cnea.gov.ar> <Pine.LNX.4.61.0702011617080.10289@dawn.ts.infn.it>
Message-ID: <703F9C27-2F3C-4B6B-AFF5-A70ADFCB4C30@nest.sns.it>

On Feb 1, 2007, at 16:20 , Malgorzata Wierzbowska wrote:

> PSS. Now I have a question: how to make some files public
>      from my account?

if you have access to a web server that supports private pages
(most of them do, paranoid places excepted) put them in the
"public_html/" directory in your home directory, world-readable.
The URL will be http://my.server.name/~my_user_name/file_name
This is the correct way of sending large files, by the way, not as
e-mail attachments

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From babazade at gmail.com  Fri Feb  2 10:02:10 2007
From: babazade at gmail.com (Amin Babazadeh)
Date: Fri, 2 Feb 2007 12:32:10 +0330
Subject: [Pw_forum] about hydrogenlike pseudopotential
Message-ID: <b25d3a170702020102o4ad74d7an36750fb0d6a58ecd@mail.gmail.com>

dear users
I am looking for some pseudopotential for H with nuclear charge .5(Z=.5) and
1.5(Z=1.5).
i will appreciate if some one who made this pseudopotentil  give them to me.
I know that with espresso we can make pseudo potential but i am not expert
in making pseudo potential so i will be so happy if some one give the input
files that makes the pseudo potentials which i need.
Sincerely yours



-- 
AMIN
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From baroni at sissa.it  Fri Feb  2 10:25:36 2007
From: baroni at sissa.it (Stefano Baroni)
Date: Fri, 2 Feb 2007 10:25:36 +0100
Subject: [Pw_forum] about hydrogenlike pseudopotential
In-Reply-To: <b25d3a170702020102o4ad74d7an36750fb0d6a58ecd@mail.gmail.com>
References: <b25d3a170702020102o4ad74d7an36750fb0d6a58ecd@mail.gmail.com>
Message-ID: <926006FB-2D34-440A-A80D-F6D3906BBBE0@sissa.it>

Dear Amin: starting with such a simple case, is a freat opportunity  
for you to learn how to generate a pseudo-potential. Be confident: it  
is not that hard! Good luck - Stefano

On Feb 2, 2007, at 10:02 AM, Amin Babazadeh wrote:

> dear users
> I am looking for some pseudopotential for H with nuclear charge .5 
> (Z=.5) and 1.5(Z=1.5).
> i will appreciate if some one who made this pseudopotentil  give  
> them to me.
> I know that with espresso we can make pseudo potential but i am not  
> expert in making pseudo potential so i will be so happy if some one  
> give the input files that makes the pseudo potentials which i need.
> Sincerely yours
>
>
>
> -- 
> AMIN

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



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From ezadshojaee at hotmail.com  Fri Feb  2 16:19:19 2007
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Fri, 02 Feb 2007 15:19:19 +0000
Subject: [Pw_forum] q not allowed
Message-ID: <BAY101-F16A5F148AA8B33802CE970AA9B0@phx.gbl>

hi
i have speciefied  nx,ny,nz  to define a grid for ph.in, so it has chosen 
the q's itself and it should contain sufficient digits and also there should 
not be any problem with the cartesian or ... for the q2r.x, because it has 
defined the q's itself. so what's the point now?
thanx

_________________________________________________________________
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From wierzbom at ts.infn.it  Fri Feb  2 18:51:12 2007
From: wierzbom at ts.infn.it (Malgorzata Wierzbowska)
Date: Fri, 2 Feb 2007 18:51:12 +0100 (CET)
Subject: [Pw_forum] How to choose the suitable lambdas from el-ph output
 ?
In-Reply-To: <589462.58046.qm@web73009.mail.tp2.yahoo.com>
References: <589462.58046.qm@web73009.mail.tp2.yahoo.com>
Message-ID: <Pine.LNX.4.61.0702021831540.5111@dawn.ts.infn.it>

On Fri, 2 Feb 2007, [big5] ? ?? wrote:

  Hi Max,
  as for the choice of the broadening (in two delta functions,
  in lambda definition) one should take as small region around
  the Fermi energy as possible.
  And "possible" means a compromise with the size of the k-mesh.
  It is usually about Gaussian Broadening = 0.02 or 0.03 Ry
  (if I have more time and k-points then could be 0.01).

  I observed the behaviour as follows:
  values of DOS and lambda, going from gaussian broadening = 0.05
  towards 0.01, first change continuously and then drop
  down because there is not enough k-point sampling.

  The range for the broadening 0.01 - 0.1, which is implemented now,
  is a bit too wide and the step 0.01 is too big.
  Maybe we should change it into: starting 0.006, step 0.004, last 0.04.

  The Fermi energy in scf can be calculated with tetrahedron method
  or again with gaussian broadening (as it is for lambda)
  so maybe this is not the best choice to compare....
  But thank you for an idea! I never thought this way before but...
  maybe you could look which DOS is closest to the experimental value
  in which you "trust"..... and.... then maybe your  choice will be
  between 0.02 and 0.03 ??

  More save and suitable for predictive calculations is, however,
  testing the k-mesh versus lambda(broadening) and DOS(broadening) curves.

   Gosia



> Dear members,
> When I calculated the el-ph interaction ,the output
> file shows ten different lambda datas from Gaussian
> Broadening  0.010 to 0.1 Ry as below :
>
> electron-phonon interaction  ...
>
>     Gaussian Broadening:   0.010 Ry, ngauss=   1
>     DOS =  1.571120 states/spin/Ry/Unit Cell at Ef=
> 8.320255 eV
>     double delta at Ef = 21.385257
>     lambda( 1)=  0.051882   gamma=  0.731974 GHz
>     lambda( 2)= -0.071021   gamma= -1.275961 GHz
>     lambda( 3)=  1.701719   gamma= 75.615803 GHz
>                            ..
>                            ..
>                            ..
>  Gaussian Broadening:   0.100 Ry, ngauss=   1
>     DOS =  2.674519 states/spin/Ry/Unit Cell at Ef=
> 8.288962 eV
>     double delta at Ef = 17.639171
>     lambda( 1)=  0.052070   gamma=  1.250555 GHz
>     lambda( 2)=  0.181461   gamma=  5.549722 GHz
>     lambda( 3)=  0.372624   gamma= 28.185890 GHz
>
> My question is how to choose the suitable one of them
> ?
> By now I choose the one which its Ef is the most
> neariest from scf calculted Ef.Does it make sense ?
>
> Best Regards
> max
>
>
>
> ___________________________________________________
> ??????? ? ????????????????
> http://messenger.yahoo.com.tw/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From eyvaz_isaev at yahoo.com  Sun Feb  4 12:12:45 2007
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 4 Feb 2007 03:12:45 -0800 (PST)
Subject: [Pw_forum] Plot phonon dispersion
Message-ID: <98512.34449.qm@web60314.mail.yahoo.com>

Hi Igor,

Attached are a small program and a gnuplot script to visualize the  phonon spectrum.
If you still use a version <3.0 please let me know. 
As concerns conditions I would be happy if you somehow  mention  the  author. We all are crazy 
of citation index, that is our life.

You can download gnuplot 4.1.rc4 (see www.gnuplot.info) , and compile it (it is easy). It has some nice new features compare to 4.0.

Bests,
Eyvaz.


----- Original Message ----
From: Igor R. Shein <shein at ihim.uran.ru>
To: pw_forum at pwscf.org
Sent: Wednesday, January 31, 2007 12:00:02 PM
Subject: Re: [Pw_forum] Plot phonon dispersion

Hi, Eyvas,

And as and on conditions it is possible to receive these programs?

Igor


Eyvaz Isaev ?????:
> Hi, 
>
> How it is possible (for example - plotband....) from ****.freq to
> construct the postscript plot file for a phonon  dispersion ?
>
> It is possible, as example, using my little program and script.
>
> Bests,
> Eyvaz.
>
>
> Igor Shein
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>
>  
> ____________________________________________________________________________________
> Never Miss an Email
> Stay connected with Yahoo! Mail on your mobile.  Get started!
> http://mobile.yahoo.com/services?promote=mail
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>   


-- 
PhD Igor R. Shein

Leading researcher
Insitute of the Solid State Chemistry
Ural Branch Of the Russial Academy of Sciences
Pervomaiskaya st. 91, 620041
Yekaterinburg, Russia

Tel: +7 343 362 3387
Fax: +7 343 374 4495

_______________________________________________
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http://www.democritos.it/mailman/listinfo/pw_forum






 
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From suriano at sissa.it  Sun Feb  4 15:39:15 2007
From: suriano at sissa.it (Antonio Suriano)
Date: Sun, 04 Feb 2007 15:39:15 +0100
Subject: [Pw_forum] [OT] Boinc
Message-ID: <45C5F013.6040101@sissa.it>

BOINC is a software for distributed calculations that runs on almost 
most of platforms  during idle time of cpus.

It is used for several scientific project.

http://boinc.berkeley.edu/projects.php

I have just joined PROTEINS at HOME

has anybody idea about the qualities of the various projects listed?



Chiacchiera con i tuoi amici in tempo reale! 
 http://it.yahoo.com/mail_it/foot/*http://it.messenger.yahoo.com 


From eyvaz_isaev at yahoo.com  Sun Feb  4 20:21:11 2007
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 4 Feb 2007 11:21:11 -0800 (PST)
Subject: [Pw_forum] Plot phonon dispersion
Message-ID: <975462.74524.qm@web60313.mail.yahoo.com>

I have mistaken with gnuplot version: it is 4.2.rc4

Bests,
Eyvaz

----- Original Message ----
From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
To: pw_forum at pwscf.org
Sent: Sunday, February 4, 2007 2:12:45 PM
Subject: Re: [Pw_forum] Plot phonon dispersion

Hi Igor,

Attached are a small program and a gnuplot script to visualize the  phonon spectrum.
If you still use a version <3.0 please let me know. 
As concerns conditions I would be happy if you somehow  mention  the  author. We all are crazy 
of citation index, that is our life.

You can download gnuplot 4.1.rc4 (see www.gnuplot.info) , and compile it (it is easy). It has some nice new features compare to 4.0.

Bests,
Eyvaz.


----- Original Message ----
From: Igor R. Shein <shein at ihim.uran.ru>
To: pw_forum at pwscf.org
Sent: Wednesday, January 31, 2007 12:00:02 PM
Subject: Re: [Pw_forum] Plot phonon dispersion

Hi, Eyvas,

And as and on conditions it is possible to receive these programs?

Igor


Eyvaz Isaev ?????:
> Hi, 
>
> How it is possible (for example - plotband....) from ****.freq to
> construct the postscript plot file for a phonon  dispersion ?
>
> It is possible, as example, using my little program and script.
>
> Bests,
> Eyvaz.
>
>
> Igor Shein
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>
>  
> ____________________________________________________________________________________
> Never Miss an Email
> Stay connected with Yahoo! Mail on your mobile.  Get started!
> http://mobile.yahoo.com/services?promote=mail
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>   


-- 
PhD Igor R. Shein

Leading researcher
Insitute of the Solid State Chemistry
Ural Branch Of the Russial Academy of Sciences
Pervomaiskaya st. 91, 620041
Yekaterinburg, Russia

Tel: +7 343 362 3387
Fax: +7 343 374 4495

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum






 
____________________________________________________________________________________
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From eyvaz_isaev at yahoo.com  Sun Feb  4 20:53:42 2007
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 4 Feb 2007 11:53:42 -0800 (PST)
Subject: [Pw_forum] Plot phonon dispersion
Message-ID: <692481.85169.qm@web60317.mail.yahoo.com>

One more comment: the script is for the FCC based crystals, but the program has to work irrespective of a lattice type if you generate a *.freq file using QE v. >3.0. 

Bests,
Eyvaz.

----- Original Message ----
From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
To: pw_forum at pwscf.org
Sent: Sunday, February 4, 2007 2:12:45 PM
Subject: Re: [Pw_forum] Plot phonon dispersion

Hi Igor,

Attached are a small program and a gnuplot script to visualize the  phonon spectrum.
If you still use a version <3.0 please let me know. 
As concerns conditions I would be happy if you somehow  mention  the  author. We all are crazy 
of citation index, that is our life.

You can download gnuplot 4.1.rc4 (see www.gnuplot.info) , and compile it (it is easy). It has some nice new features compare to 4.0.

Bests,
Eyvaz.


----- Original Message ----
From: Igor R. Shein <shein at ihim.uran.ru>
To: pw_forum at pwscf.org
Sent: Wednesday, January 31, 2007 12:00:02 PM
Subject: Re: [Pw_forum] Plot phonon dispersion

Hi, Eyvas,

And as and on conditions it is possible to receive these programs?

Igor


Eyvaz Isaev ?????:
> Hi, 
>
> How it is possible (for example - plotband....) from ****.freq to
> construct the postscript plot file for a phonon  dispersion ?
>
> It is possible, as example, using my little program and script.
>
> Bests,
> Eyvaz.
>
>
> Igor Shein
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>
>  
> ____________________________________________________________________________________
> Never Miss an Email
> Stay connected with Yahoo! Mail on your mobile.  Get started!
> http://mobile.yahoo.com/services?promote=mail
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>   


-- 
PhD Igor R. Shein

Leading researcher
Insitute of the Solid State Chemistry
Ural Branch Of the Russial Academy of Sciences
Pervomaiskaya st. 91, 620041
Yekaterinburg, Russia

Tel: +7 343 362 3387
Fax: +7 343 374 4495

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum






 
____________________________________________________________________________________
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From pnspeaks at sify.com  Mon Feb  5 05:52:00 2007
From: pnspeaks at sify.com (Prithwish Nandi)
Date: Mon, 05 Feb 2007 09:52:00 +0500 (IST)
Subject: [Pw_forum] spin-orbit coupling
Message-ID: <1170649320.45c6b0e80ce39@mail.sify.com>

 
 Hi, can you please tell me whether is it possible to take care of spin-orbit coupling using PWSCF?
If yes, how???


 Prithwish Nandi
 IGCAR,Kalpakkam
 Tamil Nadu, India
  
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From emenendez at macul.ciencias.uchile.cl  Mon Feb  5 14:15:27 2007
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Mon, 5 Feb 2007 10:15:27 -0300 (CLST)
Subject: [Pw_forum] question on slow rescaling of velocities
Message-ID: <Pine.LNX.4.58.0702051002180.29628@macul.ciencias.uchile.cl>

Hi,
I am changing the temperature of a sample from 3000 to 1360 K. I thought
that with the setting below the temperature would rescale in 200 steps,
but it goes much more slowly.

 &IONS
                ion_dynamics = 'verlet' ,
                     upscale = 10.D0 ,
             ion_temperature = 'rescaling' ,
                       tempw = 3000.D0 ,
                        tolp = 1.D-3 ,
                        nraise = 1,
                        delta_t = -8.2D0,

1) IS there somthing wrong in this setting?
2) Is the net temperature rescaling equal to delta_t*nstep/nraise, or this
is only an estimate?
3) It seems that I must either scale longer time or increase delta_t. Is
there any other option?

Thanks
Eduardo


From jhashemifar at gmail.com  Mon Feb  5 16:45:47 2007
From: jhashemifar at gmail.com (Javad hashemifar)
Date: Mon, 5 Feb 2007 16:45:47 +0100
Subject: [Pw_forum] strange number of kpoints
Message-ID: <2fb18d9f0702050745g28d2e9b3r2dd9c262bb2b15ca@mail.gmail.com>

Dear Espresso users

I am calculating CrAs in the hexagonal NiAs structure and in order to
study different types of antiferromagnetic arrangement, the in plane
lattice parameters (a,b) are doubled. I am using an "automatic" k-mesh
of 10x10x14 while the output number of (irreducible) k-points are:

number of k points= 2170

It is strange to me because I expect that the number of kpoints in the
irreducible wedge of the BZ should be less than the total number of
kpoints that I think should be around 10x10x14 = 1400 points.
I searched the archive but unfortunately did not find any answer and
so your comments in this regard is highly appreciated.

This system has 4 Sym.Ops. (with inversion).

Thanks in advance
Javad Hashemifar



======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------


From eyvaz_isaev at yahoo.com  Mon Feb  5 17:08:49 2007
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Mon, 5 Feb 2007 08:08:49 -0800 (PST)
Subject: [Pw_forum] strange number of kpoints
Message-ID: <306366.11123.qm@web60325.mail.yahoo.com>

Hi,

As far as I know number of k-points is doubled for magnettic calculations, so there is nothing to be surprized.

Bests,
Eyvaz.

----- Original Message ----
From: Javad hashemifar <jhashemifar at gmail.com>
To: pw_forum at pwscf.org
Sent: Monday, February 5, 2007 6:45:47 PM 

Dear Espresso users

I am calculating CrAs in the hexagonal NiAs structure and in order to
study different types of antiferromagnetic arrangement, the in plane
lattice parameters (a,b) are doubled. I am using an "automatic" k-mesh
of 10x10x14 while the output number of (irreducible) k-points are:

number of k points= 2170

It is strange to me because I expect that the number of kpoints in the
irreducible wedge of the BZ should be less than the total number of
kpoints that I think should be around 10x10x14 = 1400 points.
I searched the archive but unfortunately did not find any answer and
so your comments in this regard is highly appreciated.

This system has 4 Sym.Ops. (with inversion).

Thanks in advance
Javad Hashemifar



======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------
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Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum





 
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From jhashemifar at gmail.com  Mon Feb  5 17:48:06 2007
From: jhashemifar at gmail.com (Javad hashemifar)
Date: Mon, 5 Feb 2007 17:48:06 +0100
Subject: [Pw_forum] strange number of kpoints
In-Reply-To: <306366.11123.qm@web60325.mail.yahoo.com>
References: <306366.11123.qm@web60325.mail.yahoo.com>
Message-ID: <2fb18d9f0702050848n7ab1dce3y6171703936b4631c@mail.gmail.com>

Thank you for your answer. After your answer I checked the klist and
realized that each kpoint is repeated twice. So now I suppose that the
number of irreducible kpoints is 2170/2=1085 that is very close to the
total number of kpoints ~ 10x10x14=1400. While based on the 8 symmetry
operation that my system has (4+inversion), I would expect that the
number of irreducible kpoints should be much lower than the total
number of kpoints. Would you please let me to know your comment on
that.

Javad Hashemifar


On 2/5/07, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> Hi,
>
> As far as I know number of k-points is doubled for magnettic calculations, so there is nothing to be surprized.
>
> Bests,
> Eyvaz.
>
> ----- Original Message ----
> From: Javad hashemifar <jhashemifar at gmail.com>
> To: pw_forum at pwscf.org
> Sent: Monday, February 5, 2007 6:45:47 PM
>
> Dear Espresso users
>
> I am calculating CrAs in the hexagonal NiAs structure and in order to
> study different types of antiferromagnetic arrangement, the in plane
> lattice parameters (a,b) are doubled. I am using an "automatic" k-mesh
> of 10x10x14 while the output number of (irreducible) k-points are:
>
> number of k points= 2170
>
> It is strange to me because I expect that the number of kpoints in the
> irreducible wedge of the BZ should be less than the total number of
> kpoints that I think should be around 10x10x14 = 1400 points.
> I searched the archive but unfortunately did not find any answer and
> so your comments in this regard is highly appreciated.
>
> This system has 4 Sym.Ops. (with inversion).
>
> Thanks in advance
> Javad Hashemifar
>
>
>
> ======================================
> Seyed Javad  Hashemifar,    Ph.D.
> [current:]
> Tel:+49-203-3794743        Fax:+49-203-3794742
> Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
> 47048 Dusiburg, Germany
> [permanent:]
> Tel:  +98-311-3912375       Fax: +98-311-3912376
> Physics Department, Isfahan University of Technology
> 84156 Isfahan, Iran
> ---------------------------------------------------------------------------
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
>
>
> ____________________________________________________________________________________
> Yahoo! Music Unlimited
> Access over 1 million songs.
> http://music.yahoo.com/unlimited
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------


From degironc at sissa.it  Mon Feb  5 18:09:50 2007
From: degironc at sissa.it (degironc)
Date: Mon, 05 Feb 2007 18:09:50 +0100
Subject: [Pw_forum] strange number of kpoints
In-Reply-To: <2fb18d9f0702050848n7ab1dce3y6171703936b4631c@mail.gmail.com>
References: <306366.11123.qm@web60325.mail.yahoo.com> <2fb18d9f0702050848n7ab1dce3y6171703936b4631c@mail.gmail.com>
Message-ID: <45C764DE.5040100@sissa.it>

Dear Javad hashemifar,

    what is the k-point grid that you specified ?
    10 10 14 1 1 1 ? try instead 10 10 14 0 0 1
    In an hexagonal crystal  it is usually convenient to use unshifted 
grids in the hexagonal plane.
   
     hope it helps
     stefano

Javad hashemifar wrote:

> Thank you for your answer. After your answer I checked the klist and
> realized that each kpoint is repeated twice. So now I suppose that the
> number of irreducible kpoints is 2170/2=1085 that is very close to the
> total number of kpoints ~ 10x10x14=1400. While based on the 8 symmetry
> operation that my system has (4+inversion), I would expect that the
> number of irreducible kpoints should be much lower than the total
> number of kpoints. Would you please let me to know your comment on
> that.
>
> Javad Hashemifar
>
>
> On 2/5/07, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
>
>> Hi,
>>
>> As far as I know number of k-points is doubled for magnettic 
>> calculations, so there is nothing to be surprized.
>>
>> Bests,
>> Eyvaz.
>>
>> ----- Original Message ----
>> From: Javad hashemifar <jhashemifar at gmail.com>
>> To: pw_forum at pwscf.org
>> Sent: Monday, February 5, 2007 6:45:47 PM
>>
>> Dear Espresso users
>>
>> I am calculating CrAs in the hexagonal NiAs structure and in order to
>> study different types of antiferromagnetic arrangement, the in plane
>> lattice parameters (a,b) are doubled. I am using an "automatic" k-mesh
>> of 10x10x14 while the output number of (irreducible) k-points are:
>>
>> number of k points= 2170
>>
>> It is strange to me because I expect that the number of kpoints in the
>> irreducible wedge of the BZ should be less than the total number of
>> kpoints that I think should be around 10x10x14 = 1400 points.
>> I searched the archive but unfortunately did not find any answer and
>> so your comments in this regard is highly appreciated.
>>
>> This system has 4 Sym.Ops. (with inversion).
>>
>> Thanks in advance
>> Javad Hashemifar
>>
>>
>>
>> ======================================
>> Seyed Javad  Hashemifar,    Ph.D.
>> [current:]
>> Tel:+49-203-3794743        Fax:+49-203-3794742
>> Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
>> 47048 Dusiburg, Germany
>> [permanent:]
>> Tel:  +98-311-3912375       Fax: +98-311-3912376
>> Physics Department, Isfahan University of Technology
>> 84156 Isfahan, Iran
>> --------------------------------------------------------------------------- 
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>>
>>
>>
>>
>> ____________________________________________________________________________________ 
>>
>> Yahoo! Music Unlimited
>> Access over 1 million songs.
>> http://music.yahoo.com/unlimited
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>



From jhashemifar at gmail.com  Mon Feb  5 18:25:29 2007
From: jhashemifar at gmail.com (Javad hashemifar)
Date: Mon, 5 Feb 2007 18:25:29 +0100
Subject: [Pw_forum] strange number of kpoints
In-Reply-To: <45C764DE.5040100@sissa.it>
References: <306366.11123.qm@web60325.mail.yahoo.com>
	 <2fb18d9f0702050848n7ab1dce3y6171703936b4631c@mail.gmail.com>
	 <45C764DE.5040100@sissa.it>
Message-ID: <2fb18d9f0702050925l215e5a74o245cc6ea3a5ae6b6@mail.gmail.com>

Thanks Stefano for your answer. yes I was using 1 1 1 as shift
parameters and when I changed it to 0 0 1 the irreducible number of
kpoints substantially reduced to 770/2=385

Many thanks again to you and Eyvaz
Javad Hashemifar

On 2/5/07, degironc <degironc at sissa.it> wrote:
> Dear Javad hashemifar,
>
>     what is the k-point grid that you specified ?
>     10 10 14 1 1 1 ? try instead 10 10 14 0 0 1
>     In an hexagonal crystal  it is usually convenient to use unshifted
> grids in the hexagonal plane.
>
>      hope it helps
>      stefano
>
> Javad hashemifar wrote:
>
> > Thank you for your answer. After your answer I checked the klist and
> > realized that each kpoint is repeated twice. So now I suppose that the
> > number of irreducible kpoints is 2170/2=1085 that is very close to the
> > total number of kpoints ~ 10x10x14=1400. While based on the 8 symmetry
> > operation that my system has (4+inversion), I would expect that the
> > number of irreducible kpoints should be much lower than the total
> > number of kpoints. Would you please let me to know your comment on
> > that.
> >
> > Javad Hashemifar
> >
> >
> > On 2/5/07, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> >
> >> Hi,
> >>
> >> As far as I know number of k-points is doubled for magnettic
> >> calculations, so there is nothing to be surprized.
> >>
> >> Bests,
> >> Eyvaz.
> >>
> >> ----- Original Message ----
> >> From: Javad hashemifar <jhashemifar at gmail.com>
> >> To: pw_forum at pwscf.org
> >> Sent: Monday, February 5, 2007 6:45:47 PM
> >>
> >> Dear Espresso users
> >>
> >> I am calculating CrAs in the hexagonal NiAs structure and in order to
> >> study different types of antiferromagnetic arrangement, the in plane
> >> lattice parameters (a,b) are doubled. I am using an "automatic" k-mesh
> >> of 10x10x14 while the output number of (irreducible) k-points are:
> >>
> >> number of k points= 2170
> >>
> >> It is strange to me because I expect that the number of kpoints in the
> >> irreducible wedge of the BZ should be less than the total number of
> >> kpoints that I think should be around 10x10x14 = 1400 points.
> >> I searched the archive but unfortunately did not find any answer and
> >> so your comments in this regard is highly appreciated.
> >>
> >> This system has 4 Sym.Ops. (with inversion).
> >>
> >> Thanks in advance
> >> Javad Hashemifar
> >>
> >>
> >>
> >> ======================================
> >> Seyed Javad  Hashemifar,    Ph.D.
> >> [current:]
> >> Tel:+49-203-3794743        Fax:+49-203-3794742
> >> Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
> >> 47048 Dusiburg, Germany
> >> [permanent:]
> >> Tel:  +98-311-3912375       Fax: +98-311-3912376
> >> Physics Department, Isfahan University of Technology
> >> 84156 Isfahan, Iran
> >> ---------------------------------------------------------------------------
> >>
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >>
> >>
> >>
> >> ____________________________________________________________________________________
> >>
> >> Yahoo! Music Unlimited
> >> Access over 1 million songs.
> >> http://music.yahoo.com/unlimited
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> >
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------


From degironc at sissa.it  Mon Feb  5 22:51:29 2007
From: degironc at sissa.it (degironc)
Date: Mon, 05 Feb 2007 22:51:29 +0100
Subject: [Pw_forum] question on slow rescaling of velocities
In-Reply-To: <Pine.LNX.4.58.0702051002180.29628@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0702051002180.29628@macul.ciencias.uchile.cl>
Message-ID: <45C7A6E1.6040102@sissa.it>

Temperature rescaling is performed in PW/dynamics_module.f90.
Look for delta_t  and you'll find that

      ! ... delta_t, nraise are used to change the temperature as follows:
      !
      ! ... delta_t = 1 :                   every 'nraise' step the actual
      ! ...                                 temperature is rescaled to the
      ! ...                                 initial value.
      ! ... delta_t /= 1 and delta_t > 0 :  at each step the actual 
temperature
      ! ...                                 is multiplied by delta_t; 
this is
      ! ...                                 done rescaling all the 
velocities.
      ! ... delta_t < 0 :                   every 'nraise' step the 
temperature
      ! ...                                 reduced by -delta_t.
      !
Searching further for delta_t you'll find the actual code dealing with 
temperature rescaling
(which is rather straightforward).
 
Thus for delta_t < 0 every nraise steps the kinetic energy is rescaled 
so as to
reduce the (istantaneous) temperature by delta_t .
Temperature rescaling is a way to extract energy from your system by 
reducing
the kinetic energy, however kinetic and potential energy are roughly in 
equilibrium
(energy equipartition between all quadratic degrees of freedom if you 
are close to
equilibrium) thus the amount of energy you should extract is roughly 
twice the change
in kinetic energy (temperature) that you want at the end.

An alternative could be (I think, never actually tried) to restart the 
calculation setting the
input temperature to the desired temperaure and define delta_t=1 and 
nraise to something like
50-100. In this way every nraise steps the temperature (calculated as  
the average kinetic energy
in the last nraise steps) will be rescaled to the input temperature. 
Within a few rescaling cycles
it should stabilize at the desired temperature.

stefano
  

Eduardo Ariel Menendez P wrote:

>Hi,
>I am changing the temperature of a sample from 3000 to 1360 K. I thought
>that with the setting below the temperature would rescale in 200 steps,
>but it goes much more slowly.
>
> &IONS
>                ion_dynamics = 'verlet' ,
>                     upscale = 10.D0 ,
>             ion_temperature = 'rescaling' ,
>                       tempw = 3000.D0 ,
>                        tolp = 1.D-3 ,
>                        nraise = 1,
>                        delta_t = -8.2D0,
>
>1) IS there somthing wrong in this setting?
>2) Is the net temperature rescaling equal to delta_t*nstep/nraise, or this
>is only an estimate?
>3) It seems that I must either scale longer time or increase delta_t. Is
>there any other option?
>
>Thanks
>Eduardo
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>



From w2agz at pacbell.net  Tue Feb  6 06:00:04 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Mon, 5 Feb 2007 21:00:04 -0800
Subject: [Pw_forum] Test
Message-ID: <002d01c749ab$aaf88f00$0301a8c0@w2agz>

Testing to see if I've been enrolled on the pwscf forum.

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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From w2agz at pacbell.net  Tue Feb  6 07:07:44 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Mon, 5 Feb 2007 22:07:44 -0800
Subject: [Pw_forum] Erroneous CPU Time Report
Message-ID: <003501c749b5$1eceb540$0301a8c0@w2agz>

While running the complete set of Espresso 3.2 PWscf examples
(successfully), I noted that the elapsed CPU time reported is either zero or
some unrealistically small value such as 0.02s.  The "wall time" is fine.
My motherboard is a dual Xeon processor Supermicro, OS is SuSE 10.1, and
fortran compiler G95.  Any suggestions?  Thanks.

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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From paulatto at sissa.it  Tue Feb  6 09:23:23 2007
From: paulatto at sissa.it (Lorenzo Paulatto)
Date: Tue, 6 Feb 2007 09:23:23 +0100 (CET)
Subject: [Pw_forum] Erroneous CPU Time Report
In-Reply-To: <003501c749b5$1eceb540$0301a8c0@w2agz>
References: <003501c749b5$1eceb540$0301a8c0@w2agz>
Message-ID: <27866.82.50.169.85.1170750203.squirrel@webmail.sissa.it>

> While running the complete set of Espresso 3.2 PWscf examples
> (successfully), I noted that the elapsed CPU time reported is either zero
> or
> some unrealistically small value such as 0.02s.  The "wall time" is fine.
> My motherboard is a dual Xeon processor Supermicro, OS is SuSE 10.1, and
> fortran compiler G95.  Any suggestions?  Thanks.
>

Could you post an example of the time part of your output, like this one:
     PWSCF        :  1m45.98s CPU time

     init_run     :     5.84s CPU
     electrons    :    99.58s CPU
     forces       :     0.50s CPU

     electrons    :    99.58s CPU
     c_bands      :    84.10s CPU (       5 calls,  16.819 s avg)
     sum_band     :    15.35s CPU (       5 calls,   3.070 s avg)
     v_of_rho     :     0.08s CPU (       5 calls,   0.015 s avg)
     mix_rho      :     0.01s CPU (       5 calls,   0.002 s avg)

     c_bands      :    84.10s CPU (       5 calls,  16.819 s avg)
     init_us_2    :     0.77s CPU (     720 calls,   0.001 s avg)
     cegterg      :    83.09s CPU (     300 calls,   0.277 s avg)

     sum_band     :    15.35s CPU (       5 calls,   3.070 s avg)

     wfcrot       :     5.31s CPU (      60 calls,   0.089 s avg)
     cegterg      :    83.09s CPU (     300 calls,   0.277 s avg)
     h_psi        :    70.91s CPU (    1269 calls,   0.056 s avg)
     g_psi        :     0.30s CPU (     909 calls,   0.000 s avg)
     overlap      :     4.58s CPU (     909 calls,   0.005 s avg)
     cdiaghg      :     2.60s CPU (    1209 calls,   0.002 s avg)
     update       :     3.80s CPU (     909 calls,   0.004 s avg)
     last         :     2.45s CPU (     360 calls,   0.007 s avg)

     h_psi        :    70.91s CPU (    1269 calls,   0.056 s avg)
     init         :     0.61s CPU (    1269 calls,   0.000 s avg)
     firstfft     :    30.13s CPU (   13485 calls,   0.002 s avg)
     secondfft    :    27.76s CPU (   13485 calls,   0.002 s avg)
     add_vuspsi   :     0.94s CPU (    1269 calls,   0.001 s avg)

     General routines
     ccalbec      :     1.43s CPU (    1329 calls,   0.001 s avg)
     cft3         :     0.08s CPU (      23 calls,   0.003 s avg)
     cft3s        :    59.82s CPU (   31770 calls,   0.002 s avg)
     davcio       :     0.86s CPU (    1020 calls,   0.001 s avg)

thanks, LP


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From giannozz at nest.sns.it  Tue Feb  6 11:00:31 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 6 Feb 2007 11:00:31 +0100
Subject: [Pw_forum] Erroneous CPU Time Report
In-Reply-To: <003501c749b5$1eceb540$0301a8c0@w2agz>
References: <003501c749b5$1eceb540$0301a8c0@w2agz>
Message-ID: <20107823-73D9-41CB-9656-3F05A0CBC654@nest.sns.it>


On Feb 6, 2007, at 7:07 , Paul M. Grant wrote:

> While running the complete set of Espresso 3.2 PWscf examples  
> (successfully), I noted that the elapsed CPU time reported is  
> either zero or some unrealistically small value such as 0.02s.  The  
> ?wall time? is fine.  My motherboard is a dual Xeon processor  
> Supermicro, OS is SuSE 10.1, and fortran compiler G95.  Any  
> suggestions?

getting the correct cpu time on all machines is a never ending
endeavour. You might try the last version of clib/cptimer.c
(attached).

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy
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From ggokoglu at hacettepe.edu.tr  Tue Feb  6 12:53:56 2007
From: ggokoglu at hacettepe.edu.tr (Gokhan GOKOGLU)
Date: Tue, 06 Feb 2007 11:53:56 +0000 (GMT)
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
Message-ID: <f674a97567cb.45c86c54@hacettepe.edu.tr>

Dear all, 
How can I compile the espresso 3.2 on a ia64 itanium2 based HP-UX machine? I tried many ways 
but failed. Someone could help me ? 


From eyvaz_isaev at yahoo.com  Tue Feb  6 13:43:02 2007
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 6 Feb 2007 04:43:02 -0800 (PST)
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
Message-ID: <222073.3125.qm@web60322.mail.yahoo.com>

Hi Gokhan,

Please have a look at /install/Make.ia64 file. 

Bests,
Eyvaz.

----- Original Message ----
From: Gokhan GOKOGLU <ggokoglu at hacettepe.edu.tr>
To: pw_forum at pwscf.org
Sent: Tuesday, February 6, 2007 2:53:56 PM
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64

Dear all, 
How can I compile the espresso 3.2 on a ia64 itanium2 based HP-UX machine? I tried many ways 
but failed. Someone could help me ? 
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum





 
____________________________________________________________________________________
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From ihsanas at yahoo.com  Tue Feb  6 17:12:46 2007
From: ihsanas at yahoo.com (احسان عريقات)
Date: Tue, 6 Feb 2007 08:12:46 -0800 (PST)
Subject: [Pw_forum] sicharge
Message-ID: <786158.67747.qm@web52307.mail.yahoo.com>

Dear all 
I am trying to run example 5 ,when I run pp.x ,It make
sicharge ,but it did`t  Read data from file sicharge
and did`t Write data to be plotted to file si.rho.dat.
I don`t know what`s wrong.I`m sending input file and
output .
&inputpp
    prefix  = 'si'
    outdir = '/root/espresso-exc/tmp/'
    filplot = 'sicharge'
    plot_num= 0,
/
 &PLOT
    nfile = 1,
    filepp(1) = 'sicharge',
    weight(1) = 1.0,
    iflag = 2,
    output_format = 3,
    fileout = 'si.rho.dat',
    e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
    e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
    nx=56, ny=40
and it is output is
 Program POST-PROC v.2.1.2  starts ...
     Today is  6Feb2007 at  5:41:12 

     Reading file si.save ... 
     read complete

     Reading file si.save ... 
     read complete

     nbndx  =     4  nbnd   =     4  natomwfc =     8 
npwx   =     350
     nelec  =    8.00 nkb   =     8  ngl    =      65

     Calling punch_plot, plot_num =   0
     Writing data on file  sicharge                   
                                                    
please help me .
Ihsan



 
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From ggokoglu at hacettepe.edu.tr  Tue Feb  6 17:16:46 2007
From: ggokoglu at hacettepe.edu.tr (Gokhan GOKOGLU)
Date: Tue, 06 Feb 2007 16:16:46 +0000 (GMT)
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
In-Reply-To: <222073.3125.qm@web60322.mail.yahoo.com>
References: <222073.3125.qm@web60322.mail.yahoo.com>
Message-ID: <f676eeb43c75.45c8a9ee@hacettepe.edu.tr>

Dear Dr. Isaev,
I checked this file and also made several changes but it does not work. 

Best regards,
Gokhan

----- Orjinal Mesaj -----
Kimden: Eyvaz Isaev 
Tarih: Tuesday, February 6, 2007 2:54 pm
Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
Kime: pw_forum at pwscf.org

> Hi Gokhan,
> 
> Please have a look at /install/Make.ia64 file. 
> 
> Bests,
> Eyvaz.
> 
> ----- Original Message ----
> From: Gokhan GOKOGLU 
> To: pw_forum at pwscf.org
> Sent: Tuesday, February 6, 2007 2:53:56 PM
> Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
> 
> Dear all, 
> How can I compile the espresso 3.2 on a ia64 itanium2 based HP-
> UX machine? I tried many ways 
> but failed. Someone could help me ? 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> 
> 
> ____________________________________________________________________________________
> Do you Yahoo!?
> Everyone is raving about the all-new Yahoo! Mail beta.
> http://new.mail.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> -- 
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
> 
> 
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From eyvaz_isaev at yahoo.com  Tue Feb  6 17:29:40 2007
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 6 Feb 2007 08:29:40 -0800 (PST)
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
Message-ID: <232081.81019.qm@web60324.mail.yahoo.com>

Hi again,

Then one needs more information what happens.

Bests,
Eyvaz.

----- Original Message ----
From: Gokhan GOKOGLU <ggokoglu at hacettepe.edu.tr>
To: pw_forum at pwscf.org
Sent: Tuesday, February 6, 2007 7:16:46 PM
Subject: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64

Dear Dr. Isaev,

I checked this file and also made several changes but it does not work. 

 

Best regards,

Gokhan

----- Orjinal Mesaj -----
Kimden: Eyvaz Isaev 
Tarih: Tuesday, February 6, 2007 2:54 pm
Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
Kime: pw_forum at pwscf.org

> Hi Gokhan,
> 
> Please have a look at /install/Make.ia64 file. 
> 
> Bests,
> Eyvaz.
> 
> ----- Original Message ----
> From: Gokhan GOKOGLU 
> To: pw_forum at pwscf.org
> Sent: Tuesday, February 6, 2007 2:53:56 PM
> Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
> 
> Dear all, 
> How can I compile the espresso 3.2 on a ia64 itanium2 based HP-
> UX machine? I tried many ways 
> but failed. Someone could help me ? 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> 
> 
> 
> ____________________________________________________________________________________
> Do you Yahoo!?
> Everyone is raving about the all-new Yahoo! Mail beta.
> http://new.mail.yahoo.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> -- 
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
> 
> 







 
____________________________________________________________________________________
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From ferretti.andrea at unimore.it  Tue Feb  6 17:33:52 2007
From: ferretti.andrea at unimore.it (Andrea Ferretti)
Date: Tue, 6 Feb 2007 17:33:52 +0100 (CET)
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
In-Reply-To: <f676eeb43c75.45c8a9ee@hacettepe.edu.tr>
References: <222073.3125.qm@web60322.mail.yahoo.com> <f676eeb43c75.45c8a9ee@hacettepe.edu.tr>
Message-ID: <Pine.LNX.4.58.0702061732040.18563@bamboo.fisica.unimo.it>

please, could you post the errors given by the compiler
and the make.sys file produced during configuration ??

andrea 

> Dear Dr. Isaev,
> I checked this file and also made several changes but it does not work. 
> 
> Best regards,
> Gokhan
> 
> ----- Orjinal Mesaj -----
> Kimden: Eyvaz Isaev 
> Tarih: Tuesday, February 6, 2007 2:54 pm
> Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
> Kime: pw_forum at pwscf.org
> 
> > Hi Gokhan,
> > 
> > Please have a look at /install/Make.ia64 file. 
> > 
> > Bests,
> > Eyvaz.
> > 
> > ----- Original Message ----
> > From: Gokhan GOKOGLU 
> > To: pw_forum at pwscf.org
> > Sent: Tuesday, February 6, 2007 2:53:56 PM
> > Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
> > 
> > Dear all, 
> > How can I compile the espresso 3.2 on a ia64 itanium2 based HP-
> > UX machine? I tried many ways 
> > but failed. Someone could help me ? 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> > 
> > 
> > 
> > 
> > 
> > ____________________________________________________________________________________
> > Do you Yahoo!?
> > Everyone is raving about the all-new Yahoo! Mail beta.
> > http://new.mail.yahoo.com
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> > -- 
> > This message has been scanned for viruses and
> > dangerous content by MailScanner, and is
> > believed to be clean.
> > 
> > 
> 


From ceresoli at sissa.it  Tue Feb  6 17:41:55 2007
From: ceresoli at sissa.it (Davide Ceresoli)
Date: Tue, 06 Feb 2007 17:41:55 +0100
Subject: [Pw_forum] spin-orbit coupling
In-Reply-To: <1170649320.45c6b0e80ce39@mail.sify.com>
References: <1170649320.45c6b0e80ce39@mail.sify.com>
Message-ID: <45C8AFD3.4050805@sissa.it>

Prithwish Nandi wrote:
>  
>  Hi, can you please tell me whether is it possible to take care of
> spin-orbit coupling using PWSCF?
> If yes, how???
> 

 From Doc/INPUT_PW:

lspinorb       LOGICAL
                if .TRUE. the noncollinear code can use a pseudopotential with
                spin-orbit.

... but you must use a special kind of pseudopotentials.




From ggokoglu at hacettepe.edu.tr  Tue Feb  6 17:53:50 2007
From: ggokoglu at hacettepe.edu.tr (Gokhan GOKOGLU)
Date: Tue, 06 Feb 2007 16:53:50 +0000 (GMT)
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
In-Reply-To: <Pine.LNX.4.58.0702061732040.18563@bamboo.fisica.unimo.it>
References: <222073.3125.qm@web60322.mail.yahoo.com>
 <f676eeb43c75.45c8a9ee@hacettepe.edu.tr>
 <Pine.LNX.4.58.0702061732040.18563@bamboo.fisica.unimo.it>
Message-ID: <f6a9fb187f75.45c8b29e@hacettepe.edu.tr>

Dear Andrea,
I attached the make.sys file produced by configure. When I used this file in compilation "Make. cannot load cpp. Stop" error message appears. When I used the Make.ia64 file "cannot execute  /opt/langtools/lbin/cpp while compiling iotk_base.f90" message appers. 

Best regards,
Gokhan

 
 


----- Orjinal Mesaj -----
Kimden: Andrea Ferretti 
Tarih: Tuesday, February 6, 2007 6:46 pm
Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
Kime: pw_forum at pwscf.org

> 
> please, could you post the errors given by the compiler
> and the make.sys file produced during configuration ??
> 
> andrea 
> 
> > Dear Dr. Isaev,
> > I checked this file and also made several changes but it does 
> not work. 
> > 
> > Best regards,
> > Gokhan
> > 
> > ----- Orjinal Mesaj -----
> > Kimden: Eyvaz Isaev 
> > Tarih: Tuesday, February 6, 2007 2:54 pm
> > Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
> > Kime: pw_forum at pwscf.org
> > 
> > > Hi Gokhan,
> > > 
> > > Please have a look at /install/Make.ia64 file. 
> > > 
> > > Bests,
> > > Eyvaz.
> > > 
> > > ----- Original Message ----
> > > From: Gokhan GOKOGLU 
> > > To: pw_forum at pwscf.org
> > > Sent: Tuesday, February 6, 2007 2:53:56 PM
> > > Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
> > > 
> > > Dear all, 
> > > How can I compile the espresso 3.2 on a ia64 itanium2 based 
> HP-
> > > UX machine? I tried many ways 
> > > but failed. Someone could help me ? 
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > > 
> > > 
> > > 
> > > 
> > > 
> > > 
> ____________________________________________________________________________________> > Do you Yahoo!?
> > > Everyone is raving about the all-new Yahoo! Mail beta.
> > > http://new.mail.yahoo.com
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > > -- 
> > > This message has been scanned for viruses and
> > > dangerous content by MailScanner, and is
> > > believed to be clean.
> > > 
> > > 
> > 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> -- 
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
> 
> 
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From eyvaz_isaev at yahoo.com  Tue Feb  6 18:12:29 2007
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 6 Feb 2007 09:12:29 -0800 (PST)
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
Message-ID: <381988.87200.qm@web60322.mail.yahoo.com>


I attached the make.sys file produced by configure. When I used this file in compilation "Make. cannot load cpp. Stop" error message appears. When I used the Make.ia64 file "cannot execute  /opt/langtools/lbin/cpp while compiling iotk_base.f90" message appers. 

In both cases there is a complain about cpp compiler.  Can you check whether cpp is installed properly  just typing "cpp" in a command line. 

Bests,
Eyvaz.

----- Orjinal Mesaj -----
Kimden: Andrea Ferretti 
Tarih: Tuesday, February 6, 2007 6:46 pm
Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
Kime: pw_forum at pwscf.org

> 
> please, could you post the errors given by the compiler
> and the make.sys file produced during configuration ??
> 
> andrea 
> 
> > Dear Dr. Isaev,
> > I checked this file and also made several changes but it does 
> not work. 
> > 
> > Best regards,
> > Gokhan
> > 
> > ----- Orjinal Mesaj -----
> > Kimden: Eyvaz Isaev 
> > Tarih: Tuesday, February 6, 2007 2:54 pm
> > Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
> > Kime: pw_forum at pwscf.org
> > 
> > > Hi Gokhan,
> > > 
> > > Please have a look at /install/Make.ia64 file. 
> > > 
> > > Bests,
> > > Eyvaz.
> > > 
> > > ----- Original Message ----
> > > From: Gokhan GOKOGLU 
> > > To: pw_forum at pwscf.org
> > > Sent: Tuesday, February 6, 2007 2:53:56 PM
> > > Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
> > > 
> > > Dear all, 
> > > How can I compile the espresso 3.2 on a ia64 itanium2 based 
> HP-
> > > UX machine? I tried many ways 
> > > but failed. Someone could help me ? 
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > > 
> > > 
> > > 
> > > 
> > > 
> > > 
> ____________________________________________________________________________________> > Do you Yahoo!?
> > > Everyone is raving about the all-new Yahoo! Mail beta.
> > > http://new.mail.yahoo.com
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > > -- 
> > > This message has been scanned for viruses and
> > > dangerous content by MailScanner, and is
> > > believed to be clean.
> > > 
> > > 
> > 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> -- 
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
> 
> 

Dear Andrea,

I attached the make.sys file produced by configure. When I used this file in compilation "Make. cannot load cpp. Stop" error message appears. When I used the Make.ia64 file "cannot execute  /opt/langtools/lbin/cpp while compiling iotk_base.f90" message appers. 

 

Best regards,

Gokhan

 

 
 


----- Orjinal Mesaj -----
Kimden: Andrea Ferretti 
Tarih: Tuesday, February 6, 2007 6:46 pm
Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
Kime: pw_forum at pwscf.org

> 
> please, could you post the errors given by the compiler
> and the make.sys file produced during configuration ??
> 
> andrea 
> 
> > Dear Dr. Isaev,
> > I checked this file and also made several changes but it does 
> not work. 
> > 
> > Best regards,
> > Gokhan
> > 
> > ----- Orjinal Mesaj -----
> > Kimden: Eyvaz Isaev 
> > Tarih: Tuesday, February 6, 2007 2:54 pm
> > Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
> > Kime: pw_forum at pwscf.org
> > 
> > > Hi Gokhan,
> > > 
> > > Please have a look at /install/Make.ia64 file. 
> > > 
> > > Bests,
> > > Eyvaz.
> > > 
> > > ----- Original Message ----
> > > From: Gokhan GOKOGLU 
> > > To: pw_forum at pwscf.org
> > > Sent: Tuesday, February 6, 2007 2:53:56 PM
> > > Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
> > > 
> > > Dear all, 
> > > How can I compile the espresso 3.2 on a ia64 itanium2 based 
> HP-
> > > UX machine? I tried many ways 
> > > but failed. Someone could help me ? 
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > > 
> > > 
> > > 
> > > 
> > > 
> > > 
> ____________________________________________________________________________________> > Do you Yahoo!?
> > > Everyone is raving about the all-new Yahoo! Mail beta.
> > > http://new.mail.yahoo.com
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > > -- 
> > > This message has been scanned for viruses and
> > > dangerous content by MailScanner, and is
> > > believed to be clean.
> > > 
> > > 
> > 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> -- 
> This message has been scanned for viruses and
> dangerous content by MailScanner, and is
> believed to be clean.
> 
> 

# make.sys.  Generated from make.sys.in by configure.

# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

# most fortran compilers can directly preprocess c-like directives: use
#     $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
#     $(CPP) $(CPPFLAGS) $< -o $*.F90 
#    $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!

.f90.o:
    $(CPP) $(CPPFLAGS) $< -o $*.F90 
    $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o

# .f.o and .c.o: do not modify

.f.o:
    $(F77) $(FFLAGS) -c $<

.c.o:
    $(CC) $(CFLAGS)  -c $<


# DFLAGS  = precompilation options (possible arguments to -D and -U)
#           used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas 

DFLAGS         =  -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
FDFLAGS        = $(DFLAGS)

# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
# If loading an external FFTW library, add the location of FFTW include files

IFLAGS         = -I../include 

# MODFLAGS = flag used by f90 compiler to locate modules
# You need to search for modules in ./, in ../iotk/src, in ../Modules
# Some applications also neeed modules in ../PW, ../PH, ../CPV

MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
                 -I../PW  -I../PH  -I../CPV

# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90 
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS

MPIF90         = mpif90
#F90           = f90
CC             = cc
F77            = f90

# C preprocessor and preprocessing flags - for explicit preprocessing, 
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS

CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)

# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax

CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O

# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack

FFLAGS_NOOPT   = -O0

# Linker and linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90 - not actually used

# LD             = mpif90
LDFLAGS        = 

# External Libraries (if any) : blas, lapack, fft, MPI

# If you have nothing better, use the local copy : ../flib/blas.a

BLAS_LIBS      = ../flib/blas.a

# The following lapack libraries will be available in flib/ :
# ../flib/lapack.a : contains all needed routines
# ../flib/lapack_atlas.a: only routines not present in the Atlas library
# For IBM machines with essl: load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order

LAPACK_LIBS    =  -llapack

# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW -D__USE_INTERNAL_FFTW in DFLAGS)

FFT_LIBS       = 

# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)

MPI_LIBS       = 

# IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS

MASS_LIBS      = 

# pgplot libraries (used by some post-processing tools)

PGPLOT_LIBS    = 

# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
# ARFLAGS_DYNAMICS is used in iotk to produce a dynamical library,
# for Mac OS-X with PowerPC and xlf compiler. In all other cases
# ARFLAGS_DYNAMICS = $(ARFLAGS)

AR             = ar
ARFLAGS        = ruv
ARFLAGS_DYNAMIC= ruv

# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo

RANLIB         = ranlib

# all internal and external libraries - do not modify

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS)








 
____________________________________________________________________________________
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From amos at errno.com  Tue Feb  6 20:04:42 2007
From: amos at errno.com (Amos Leffler)
Date: Tue, 06 Feb 2007 11:04:42 -0800
Subject: [Pw_forum] Setup problems with espresso-3.2
Message-ID: <45C8D14A.3080801@errno.com>

Dear Forum,
         I have been having difficulty setting up espresso-3.2 using a 
Dell workstation equipped with dual 800 MHz Xeon processors (ia32 
arch.). The processors are being run as a single unit.  I have also 
downloaded fortran g95.
       The following configuration command was used:
    ./configure MIF=g95 FFLAGS="-O2 -assume byterecl" as suggested on p. 
11 of the users guide.  The config.log file is attached. 

Looking through the configure file I note ifort is first noted at line 
1472 for the ia32 architecture but there is no mention of g95 in the 
list of fortrans.  g95 is mentioned on line 1464  but not in the $arch 
below.  Should g95 be in the  $arch statement?   I am leery of monkeying 
with the configure file because it  can be compared to a small "nuke"
        Any thoughts would be most appreciated.         
                                                                         
      Amos Leffler
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From proffess at yandex.ru  Tue Feb  6 20:51:06 2007
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Tue, 6 Feb 2007 22:51:06 +0300 (MSK)
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
In-Reply-To: <381988.87200.qm@web60322.mail.yahoo.com>
References: <381988.87200.qm@web60322.mail.yahoo.com>
Message-ID: <45C8DC2A.000001.09937@camay.yandex.ru>

Hi,

in other case, you can avoid using 'cpp'. The HP fortran compiler has a special flag (+cpp=yes) which can be used. Be sure to replace

.f90.o:
    $(CPP) $(CPPFLAGS) $< -o $*.F90 
    $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o

by 

.f90.o:
    $(MPIF90) $(F90FLAGS) -c $<

good luck,
 sergey

>
>I attached the make.sys file produced by configure. When I used this file in compilation "Make. cannot load cpp. Stop" error message appears. When I used the Make.ia64 file "cannot execute  /opt/langtools/lbin/cpp while compiling iotk_base.f90" message appers. 
>
>In both cases there is a complain about cpp compiler.  Can you check whether cpp is installed properly  just typing "cpp" in a command line. 
>
>Bests,
>Eyvaz.
>
>----- Orjinal Mesaj -----
>Kimden: Andrea Ferretti 
>Tarih: Tuesday, February 6, 2007 6:46 pm
>Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
>Kime: pw_forum at pwscf.org
>
>> 
>> please, could you post the errors given by the compiler
>> and the make.sys file produced during configuration ??
>> 
>> andrea 
>> 
>> > Dear Dr. Isaev,
>> > I checked this file and also made several changes but it does 
>> not work. 
>> > 
>> > Best regards,
>> > Gokhan
>> > 
>> > ----- Orjinal Mesaj -----
>> > Kimden: Eyvaz Isaev 
>> > Tarih: Tuesday, February 6, 2007 2:54 pm
>> > Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
>> > Kime: pw_forum at pwscf.org
>> > 
>> > > Hi Gokhan,
>> > > 
>> > > Please have a look at /install/Make.ia64 file. 
>> > > 
>> > > Bests,
>> > > Eyvaz.
>> > > 
>> > > ----- Original Message ----
>> > > From: Gokhan GOKOGLU 
>> > > To: pw_forum at pwscf.org
>> > > Sent: Tuesday, February 6, 2007 2:53:56 PM
>> > > Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
>> > > 
>> > > Dear all, 
>> > > How can I compile the espresso 3.2 on a ia64 itanium2 based 
>> HP-
>> > > UX machine? I tried many ways 
>> > > but failed. Someone could help me ? 
>> > > _______________________________________________
>> > > Pw_forum mailing list
>> > > Pw_forum at pwscf.org
>> > > http://www.democritos.it/mailman/listinfo/pw_forum
>> > > 
>> > > 
>> > > 
>> > > 
>> > > 
>> > > 
>> > > 
>> ____________________________________________________________________________________> > Do you Yahoo!?
>> > > Everyone is raving about the all-new Yahoo! Mail beta.
>> > > http://new.mail.yahoo.com
>> > > _______________________________________________
>> > > Pw_forum mailing list
>> > > Pw_forum at pwscf.org
>> > > http://www.democritos.it/mailman/listinfo/pw_forum
>> > > 
>> > > -- 
>> > > This message has been scanned for viruses and
>> > > dangerous content by MailScanner, and is
>> > > believed to be clean.
>> > > 
>> > > 
>> > 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> -- 
>> This message has been scanned for viruses and
>> dangerous content by MailScanner, and is
>> believed to be clean.
>> 
>> 
>
>Dear Andrea,
>
>I attached the make.sys file produced by configure. When I used this file in compilation "Make. cannot load cpp. Stop" error message appears. When I used the Make.ia64 file "cannot execute  /opt/langtools/lbin/cpp while compiling iotk_base.f90" message appers. 
>
> 
>
>Best regards,
>
>Gokhan
>
> 
>
> 
> 
>
>
>----- Orjinal Mesaj -----
>Kimden: Andrea Ferretti 
>Tarih: Tuesday, February 6, 2007 6:46 pm
>Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
>Kime: pw_forum at pwscf.org
>
>> 
>> please, could you post the errors given by the compiler
>> and the make.sys file produced during configuration ??
>> 
>> andrea 
>> 
>> > Dear Dr. Isaev,
>> > I checked this file and also made several changes but it does 
>> not work. 
>> > 
>> > Best regards,
>> > Gokhan
>> > 
>> > ----- Orjinal Mesaj -----
>> > Kimden: Eyvaz Isaev 
>> > Tarih: Tuesday, February 6, 2007 2:54 pm
>> > Konu: Re: [Pw_forum] compilation on itanium2 based HP-UX ia64
>> > Kime: pw_forum at pwscf.org
>> > 
>> > > Hi Gokhan,
>> > > 
>> > > Please have a look at /install/Make.ia64 file. 
>> > > 
>> > > Bests,
>> > > Eyvaz.
>> > > 
>> > > ----- Original Message ----
>> > > From: Gokhan GOKOGLU 
>> > > To: pw_forum at pwscf.org
>> > > Sent: Tuesday, February 6, 2007 2:53:56 PM
>> > > Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
>> > > 
>> > > Dear all, 
>> > > How can I compile the espresso 3.2 on a ia64 itanium2 based 
>> HP-
>> > > UX machine? I tried many ways 
>> > > but failed. Someone could help me ? 
>> > > _______________________________________________
>> > > Pw_forum mailing list
>> > > Pw_forum at pwscf.org
>> > > http://www.democritos.it/mailman/listinfo/pw_forum
>> > > 
>> > > 
>> > > 
>> > > 
>> > > 
>> > > 
>> > > 
>> ____________________________________________________________________________________> > Do you Yahoo!?
>> > > Everyone is raving about the all-new Yahoo! Mail beta.
>> > > http://new.mail.yahoo.com
>> > > _______________________________________________
>> > > Pw_forum mailing list
>> > > Pw_forum at pwscf.org
>> > > http://www.democritos.it/mailman/listinfo/pw_forum
>> > > 
>> > > -- 
>> > > This message has been scanned for viruses and
>> > > dangerous content by MailScanner, and is
>> > > believed to be clean.
>> > > 
>> > > 
>> > 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> -- 
>> This message has been scanned for viruses and
>> dangerous content by MailScanner, and is
>> believed to be clean.
>> 
>> 
>
># make.sys.  Generated from make.sys.in by configure.
>
># compilation rules
>
>.SUFFIXES :
>.SUFFIXES : .o .c .f .f90
>
># most fortran compilers can directly preprocess c-like directives: use
>#     $(MPIF90) $(F90FLAGS) -c $<
># if explicit preprocessing by the C preprocessor is needed, use:
>#     $(CPP) $(CPPFLAGS) $< -o $*.F90 
>#    $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
># remember the tabulator in the first column !!!
>
>.f90.o:
>    $(CPP) $(CPPFLAGS) $< -o $*.F90 
>    $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
>
># .f.o and .c.o: do not modify
>
>.f.o:
>    $(F77) $(FFLAGS) -c $<
>
>.c.o:
>    $(CC) $(CFLAGS)  -c $<
>
>
># DFLAGS  = precompilation options (possible arguments to -D and -U)
>#           used by the C compiler and preprocessor
># FDFLAGS = as DFLAGS, for the f90 compiler
># See include/defs.h.README for a list of options and their meaning
># With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
># For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas 
>
>DFLAGS         =  -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
>FDFLAGS        = $(DFLAGS)
>
># IFLAGS = how to locate directories where files to be included are
># In most cases, IFLAGS = -I../include
># If loading an external FFTW library, add the location of FFTW include files
>
>IFLAGS         = -I../include 
>
># MODFLAGS = flag used by f90 compiler to locate modules
># You need to search for modules in ./, in ../iotk/src, in ../Modules
># Some applications also neeed modules in ../PW, ../PH, ../CPV
>
>MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
>                 -I../PW  -I../PH  -I../CPV
>
># Compilers: fortran-90, fortran-77, C
># If a parallel compilation is desired, MPIF90 should be a fortran-90 
># compiler that produces executables for parallel execution using MPI
># (such as for instance mpif90, mpf90, mpxlf90,...);
># otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
># If you have a parallel machine but no suitable candidate for MPIF90,
># try to specify the directory containing "mpif.h" in IFLAGS
># and to specify the location of MPI libraries in MPI_LIBS
>
>MPIF90         = mpif90
>#F90           = f90
>CC             = cc
>F77            = f90
>
># C preprocessor and preprocessing flags - for explicit preprocessing, 
># if needed (see the compilation rules above)
># preprocessing flags must include DFLAGS and IFLAGS
>
>CPP            = cpp
>CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
>
># compiler flags: C, F90, F77
># C flags must include DFLAGS and IFLAGS
># F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax
>
>CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
>F90FLAGS       = $(FFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
>FFLAGS         = -O
>
># compiler flags without optimization for fortran-77
># the latter is NEEDED to properly compile dlamch.f, used by lapack
>
>FFLAGS_NOOPT   = -O0
>
># Linker and linker-specific flags (if any)
># Typically LD coincides with F90 or MPIF90 - not actually used
>
># LD             = mpif90
>LDFLAGS        = 
>
># External Libraries (if any) : blas, lapack, fft, MPI
>
># If you have nothing better, use the local copy : ../flib/blas.a
>
>BLAS_LIBS      = ../flib/blas.a
>
># The following lapack libraries will be available in flib/ :
># ../flib/lapack.a : contains all needed routines
># ../flib/lapack_atlas.a: only routines not present in the Atlas library
># For IBM machines with essl: load essl BEFORE lapack !
># remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
>
>LAPACK_LIBS    =  -llapack
>
># nothing needed here if the the internal copy of FFTW is compiled
># (needs -D__FFTW -D__USE_INTERNAL_FFTW in DFLAGS)
>
>FFT_LIBS       = 
>
># For parallel execution, the correct path to MPI libraries must
># be specified in MPI_LIBS (except for IBM if you use mpxlf)
>
>MPI_LIBS       = 
>
># IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS
>
>MASS_LIBS      = 
>
># pgplot libraries (used by some post-processing tools)
>
>PGPLOT_LIBS    = 
>
># ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
># ARFLAGS_DYNAMICS is used in iotk to produce a dynamical library,
># for Mac OS-X with PowerPC and xlf compiler. In all other cases
># ARFLAGS_DYNAMICS = $(ARFLAGS)
>
>AR             = ar
>ARFLAGS        = ruv
>ARFLAGS_DYNAMIC= ruv
>
># ranlib command. If ranlib is not needed (it isn't in most cases) use
># RANLIB = echo
>
>RANLIB         = ranlib
>
># all internal and external libraries - do not modify
>
>LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
>LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(PGPLOT_LIBS)
>
>
>
>
>
>
>
>
> 
>____________________________________________________________________________________
>Any questions? Get answers on any topic at www.Answers.yahoo.com.  Try it now.


From yonasb at yahoo.com  Tue Feb  6 21:42:34 2007
From: yonasb at yahoo.com (Yonas Abraham)
Date: Tue, 6 Feb 2007 12:42:34 -0800 (PST)
Subject: [Pw_forum] open postdoc position
Message-ID: <598057.70491.qm@web30901.mail.mud.yahoo.com>

Postdoc Position at the Department of Computer
Science,
Wake Forest University, Winston-Salem, NC. 


The Department of Computer Science at Wake Forest
University is searching
for a qualified person for a postdoc position in
scientific computation. 
Practical knowledge of compiler design and
construction is desirable. The
successful candidate will actively collaborate with
researchers at 
Targacept Inc. (Winston-Salem, NC), Wake Forest
University (Winston-Salem,
NC) and Princeton University in the development of
novel optimization
strategies for Car-Parrinello molecular dynamics
algorithms. 


A PhD in computer science, physics, mathematics or
related field is 
required.  The position, funded through a grant from
the North Carolina 
Biotechnology Center, is for at least one year. The
starting date is 
negotiable but cannot be later than May of 2007. 


Interested applicants should send their CV's and two
letters of reference
to Paul Pauca (paucavp at wfu.edu) or Todd Torgersen
(torgerse at wfu.edu).


Wake Forest University is an equal opportunity
employer. 



From giannozz at nest.sns.it  Tue Feb  6 22:45:49 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 6 Feb 2007 22:45:49 +0100
Subject: [Pw_forum] Setup problems with espresso-3.2
In-Reply-To: <45C8D14A.3080801@errno.com>
References: <45C8D14A.3080801@errno.com>
Message-ID: <6B06F3E1-A417-4F60-BB63-B06C7F200650@nest.sns.it>

On Feb 6, 2007, at 20:04 , Amos Leffler wrote:

>    ./configure MIF=g95 FFLAGS="-O2 -assume byterecl"
> as suggested on p. 11 of the users guide.

this is an example, not a suggestion (and the correct syntax is
"MPIF90=g95"). You should first try 'configure' with no options.

> Looking through the configure file I note ifort is first noted at  
> line 1472
> for the ia32 architecture but there is no mention of g95 in the  
> list of fortrans.

g95 is fully supported, as is the Intel compiler ifort (less reliable
but faster than g95). Of course if you supply an option for ifort
to g95 (which is what you did) you will run into problems.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From giannozz at nest.sns.it  Tue Feb  6 22:52:32 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 6 Feb 2007 22:52:32 +0100
Subject: [Pw_forum] compilation on itanium2 based HP-UX ia64
In-Reply-To: <f6a9fb187f75.45c8b29e@hacettepe.edu.tr>
References: <222073.3125.qm@web60322.mail.yahoo.com> <f676eeb43c75.45c8a9ee@hacettepe.edu.tr> <Pine.LNX.4.58.0702061732040.18563@bamboo.fisica.unimo.it> <f6a9fb187f75.45c8b29e@hacettepe.edu.tr>
Message-ID: <6CF0794A-1227-44C2-BE5F-069B4D973CBF@nest.sns.it>

On Feb 6, 2007, at 17:53 , Gokhan GOKOGLU wrote:

> I attached the make.sys file produced by configure. When I used  
> this file in compilation "Make. cannot load cpp. Stop" error  
> message appears. When
> I used the Make.ia64 file "cannot execute  /opt/langtools/lbin/cpp  
> while
> compiling iotk_base.f90" message appers.

the compilation of Q-E requires either a fortran compiler capable of
running the C preprocessor, or a stand-alone C preprocessor. If you
have none of the above, you should first of all fix your software
configuration.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From jvelev at unlserve.unl.edu  Wed Feb  7 02:09:42 2007
From: jvelev at unlserve.unl.edu (Julian Velev)
Date: Tue, 6 Feb 2007 19:09:42 -0600
Subject: [Pw_forum] Ce PP
Message-ID: <004c01c74a54$a5c94d90$09225d81@oracle>

Hi All:

does anybody have a PP for Ce? There were several papers recently dealing with CeO2 and Ce2O3 (e.g. PRB 71, 041102R (2005)) using PW. However, there are no PPs for Ce posted on the PW website.

Thanks,

Julian
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From w2agz at pacbell.net  Wed Feb  7 03:22:12 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Tue, 6 Feb 2007 18:22:12 -0800
Subject: [Pw_forum] Erroneous CPU Time Report
In-Reply-To: <27866.82.50.169.85.1170750203.squirrel@webmail.sissa.it>
References: <003501c749b5$1eceb540$0301a8c0@w2agz> <27866.82.50.169.85.1170750203.squirrel@webmail.sissa.it>
Message-ID: <00ae01c74a5e$c8bd7830$0301a8c0@w2agz>

Lorenzo, I've pasted below the info you requested.

BTW, I'm new to the forum, and hope this is the way to respond (add) to a
thread.

More info.  I recompiled Espresso using the latest Intel compiler and still
zero or small cpu times are reported.  I suspect this behavior may involve
the fact that I have a dual processor MB.  Also, from the recent post by
Paolo Giannozzi, I gather my situation emerges rather often!

-Paul 

PWSCF        :     0.00s CPU time,   48.80s wall time

     init_run     :     0.00s CPU
     electrons    :     0.00s CPU


     electrons    :     0.00s CPU
     c_bands      :     0.00s CPU (      31 calls,   0.000 s avg)
     sum_band     :     0.00s CPU (      31 calls,   0.000 s avg)
     v_of_rho     :     0.00s CPU (      31 calls,   0.000 s avg)
     v_h          :     0.00s CPU (      31 calls,   0.000 s avg)
     v_xc         :     0.00s CPU (      31 calls,   0.000 s avg)
     newd         :     0.00s CPU (      31 calls,   0.000 s avg)
     mix_rho      :     0.00s CPU (      31 calls,   0.000 s avg)

     c_bands      :     0.00s CPU (      31 calls,   0.000 s avg)
     init_us_2    :     0.00s CPU (      63 calls,   0.000 s avg)
     cegterg      :     0.00s CPU (      31 calls,   0.000 s avg)

     sum_band     :     0.00s CPU (      31 calls,   0.000 s avg)
     becsum       :     0.00s CPU (      31 calls,   0.000 s avg)
     addusdens    :     0.00s CPU (      31 calls,   0.000 s avg)

     cegterg      :     0.00s CPU (      31 calls,   0.000 s avg)
     h_psi        :     0.00s CPU (     112 calls,   0.000 s avg)
     g_psi        :     0.00s CPU (      80 calls,   0.000 s avg)
     diaghg       :     0.00s CPU (     110 calls,   0.000 s avg)
     update       :     0.00s CPU (      80 calls,   0.000 s avg)
     last         :     0.00s CPU (      31 calls,   0.000 s avg)

     h_psi        :     0.00s CPU (     112 calls,   0.000 s avg)
     init         :     0.00s CPU (     112 calls,   0.000 s avg)
     add_vuspsi   :     0.00s CPU (     112 calls,   0.000 s avg)
     s_psi        :     0.00s CPU (     112 calls,   0.000 s avg)

     General routines
     ccalbec      :     0.00s CPU (      31 calls,   0.000 s avg)
     cft3         :     0.00s CPU (     373 calls,   0.000 s avg)
     cft3s        :     0.00s CPU (    1858 calls,   0.000 s avg)
     davcio       :     0.00s CPU (      31 calls,   0.000 s avg)


 

?


-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Lorenzo Paulatto
Sent: Tuesday, February 06, 2007 12:23 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Erroneous CPU Time Report

> While running the complete set of Espresso 3.2 PWscf examples
> (successfully), I noted that the elapsed CPU time reported is either zero
> or
> some unrealistically small value such as 0.02s.  The "wall time" is fine.
> My motherboard is a dual Xeon processor Supermicro, OS is SuSE 10.1, and
> fortran compiler G95.  Any suggestions?  Thanks.
>

Could you post an example of the time part of your output, like this one:
     PWSCF        :  1m45.98s CPU time

     init_run     :     5.84s CPU
     electrons    :    99.58s CPU
     forces       :     0.50s CPU

     electrons    :    99.58s CPU
     c_bands      :    84.10s CPU (       5 calls,  16.819 s avg)
     sum_band     :    15.35s CPU (       5 calls,   3.070 s avg)
     v_of_rho     :     0.08s CPU (       5 calls,   0.015 s avg)
     mix_rho      :     0.01s CPU (       5 calls,   0.002 s avg)

     c_bands      :    84.10s CPU (       5 calls,  16.819 s avg)
     init_us_2    :     0.77s CPU (     720 calls,   0.001 s avg)
     cegterg      :    83.09s CPU (     300 calls,   0.277 s avg)

     sum_band     :    15.35s CPU (       5 calls,   3.070 s avg)

     wfcrot       :     5.31s CPU (      60 calls,   0.089 s avg)
     cegterg      :    83.09s CPU (     300 calls,   0.277 s avg)
     h_psi        :    70.91s CPU (    1269 calls,   0.056 s avg)
     g_psi        :     0.30s CPU (     909 calls,   0.000 s avg)
     overlap      :     4.58s CPU (     909 calls,   0.005 s avg)
     cdiaghg      :     2.60s CPU (    1209 calls,   0.002 s avg)
     update       :     3.80s CPU (     909 calls,   0.004 s avg)
     last         :     2.45s CPU (     360 calls,   0.007 s avg)

     h_psi        :    70.91s CPU (    1269 calls,   0.056 s avg)
     init         :     0.61s CPU (    1269 calls,   0.000 s avg)
     firstfft     :    30.13s CPU (   13485 calls,   0.002 s avg)
     secondfft    :    27.76s CPU (   13485 calls,   0.002 s avg)
     add_vuspsi   :     0.94s CPU (    1269 calls,   0.001 s avg)

     General routines
     ccalbec      :     1.43s CPU (    1329 calls,   0.001 s avg)
     cft3         :     0.08s CPU (      23 calls,   0.003 s avg)
     cft3s        :    59.82s CPU (   31770 calls,   0.002 s avg)
     davcio       :     0.86s CPU (    1020 calls,   0.001 s avg)

thanks, LP


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From w2agz at pacbell.net  Wed Feb  7 03:25:26 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Tue, 6 Feb 2007 18:25:26 -0800
Subject: [Pw_forum] Erroneous CPU Time Report
In-Reply-To: <20107823-73D9-41CB-9656-3F05A0CBC654@nest.sns.it>
References: <003501c749b5$1eceb540$0301a8c0@w2agz> <20107823-73D9-41CB-9656-3F05A0CBC654@nest.sns.it>
Message-ID: <00af01c74a5f$3cc60f30$0301a8c0@w2agz>

Thanks, Paolo, I'll try it out. -Paul
?


-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Paolo Giannozzi
Sent: Tuesday, February 06, 2007 2:01 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Erroneous CPU Time Report


On Feb 6, 2007, at 7:07 , Paul M. Grant wrote:

> While running the complete set of Espresso 3.2 PWscf examples  
> (successfully), I noted that the elapsed CPU time reported is  
> either zero or some unrealistically small value such as 0.02s.  The  
> ?wall time? is fine.  My motherboard is a dual Xeon processor  
> Supermicro, OS is SuSE 10.1, and fortran compiler G95.  Any  
> suggestions?

getting the correct cpu time on all machines is a never ending
endeavour. You might try the last version of clib/cptimer.c
(attached).

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy



From w2agz at pacbell.net  Wed Feb  7 05:32:48 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Tue, 6 Feb 2007 20:32:48 -0800
Subject: [Pw_forum] Optical Properties Postprocessing Package
Message-ID: <00b501c74a71$07170ee0$0301a8c0@w2agz>

I've done a crude search of the pw_forum archives (and also the manual for
PWscf) and was not able to find any mention of a postpocessing package that
would compute from the band eigen-output of pw.x the (perhaps anisotropic)
optical properties (epsilon(omega), refractive indices, reflectance, sum
rules, etc.) of the system under study (such as contained in the properties
portion of the UK packages CASTEP and CRYSTAL).  At a very minimum, one
would require computing the imaginary part of the epsilon(omega) and the
plasma tensors (this latter quantity results from the integration of the
dyad product of the k-space directional group velocities over the Fermi
surface of an anisotropic metal).  Does a PP tool such as this exist with
the PWscf community?

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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From claudio.attaccalite at gmail.com  Wed Feb  7 11:23:46 2007
From: claudio.attaccalite at gmail.com (Claudio Attaccalite)
Date: Wed, 7 Feb 2007 11:23:46 +0100
Subject: [Pw_forum] Error in PW export
Message-ID: <6b6a635f0702070223i323d1846r88f48141a8b59a33@mail.gmail.com>

Hi everybody

someone has an idea why I get this error from pw_export.x on some cluster as
Mate Nostrum?

 IOS =  1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     i/o error in davcio
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
STOP 2

Ciao
Claudio

-- 
==========================================================
Claudio Attaccalite

Institute for Electronics, Microelectronics, and Nanotechnology
Dept. ISEN
B.P. 60069
59652 Villeneuve d'Ascq Cedex France
Skype: claudioattaccalite
web site: www.attaccalite.altervista.org
===========================================================

Freely download scientific books from: www.freescience.info
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From conor.hogan at roma2.infn.it  Wed Feb  7 11:43:57 2007
From: conor.hogan at roma2.infn.it (Conor Hogan)
Date: Wed, 7 Feb 2007 11:43:57 +0100 (CET)
Subject: [Pw_forum] Optical Properties Postprocessing Package
In-Reply-To: <00b501c74a71$07170ee0$0301a8c0@w2agz>
References: <00b501c74a71$07170ee0$0301a8c0@w2agz>
Message-ID: <54197.141.108.248.231.1170845037.squirrel@141.108.248.231>

Hi Paul,

espresso 3.2 contains the routine PP/epsilon.f90
which will calculate the dielectric function at the RPA level.
If you wanted to contribute and add the reflectance and sum rules, it
shouldnt be so hard...!

all the best
Conor

On Wed, February 7, 2007 5:32 am, Paul M. Grant said:
> I've done a crude search of the pw_forum archives (and also the manual for
> PWscf) and was not able to find any mention of a postpocessing package
> that
> would compute from the band eigen-output of pw.x the (perhaps anisotropic)
> optical properties (epsilon(omega), refractive indices, reflectance, sum
> rules, etc.) of the system under study (such as contained in the
> properties
> portion of the UK packages CASTEP and CRYSTAL).  At a very minimum, one
> would require computing the imaginary part of the epsilon(omega) and the
> plasma tensors (this latter quantity results from the integration of the
> dyad product of the k-space directional group velocities over the Fermi
> surface of an anisotropic metal).  Does a PP tool such as this exist with
> the PWscf community?
>
>
>
> Paul M. Grant, PhD
>
> Principal, W2AGZ Technologies
>
> Visiting Scholar, Applied Physics, Stanford University
>
> EPRI Science Fellow (Retired)
>
> IBM Research Staff Member Emeritus
>
>  <mailto:w2agz at pacbell.net> w2agz at pacbell.net
>
>  <http://www.w2agz.com/> http://www.w2agz.com
>
>
>
>
>
>
>
>


----

Dr. Conor Hogan                                --- -----  ---   ---
Dipartimento di Fisica e CNR-INFM             |      :   |     :
Universita' di Roma "Tor Vergata"             |--    :    ---  |---
Tel: +39 06 72594908                          |      :       | :
Fax: +39 06 2023507                            ---   :    ---  :
http://www.fisica.uniroma2.it/~cmtheo-group/  European Theoretical
                                              Spectroscopy Facility
                                              http://www.etsf.eu

The early bird gets the worm, but the second mouse gets the cheese. - S.
Wright

If you go through a lot of hammers each month, I don't think it necessarily
means you're a hard worker. It may just mean that you have a lot to learn
about proper hammer maintenance - J. Handey


From ferretti.andrea at unimore.it  Wed Feb  7 13:30:44 2007
From: ferretti.andrea at unimore.it (Andrea Ferretti)
Date: Wed, 7 Feb 2007 13:30:44 +0100 (CET)
Subject: [Pw_forum] Error in PW export
In-Reply-To: <6b6a635f0702070223i323d1846r88f48141a8b59a33@mail.gmail.com>
References: <6b6a635f0702070223i323d1846r88f48141a8b59a33@mail.gmail.com>
Message-ID: <Pine.LNX.4.58.0702071317560.18563@bamboo.fisica.unimo.it>


Hi Claudio,
> 
> someone has an idea why I get this error from pw_export.x on some cluster as
> Mate Nostrum?
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from davcio : error #        10
>     i/o error in davcio
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 

basically davcio reads wfcs splitted according to PW parallelism over 
different files...
all the files should be there, readable, not corrupted, etc etc... 
problems may arise also in the case of clusters where scratch areas 
are local to nodes...

to have a full description of theproblem just refer to the documentation 
about errors in davcio given in the manual
of pwscf or in the forum archive...

andrea


From emenendez at macul.ciencias.uchile.cl  Wed Feb  7 13:46:41 2007
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Wed, 7 Feb 2007 09:46:41 -0300 (CLST)
Subject: [Pw_forum] question on slow rescaling of velocities
In-Reply-To: <20070206050701.3827.91204.Mailman@democritos.sissa.it>
References: <20070206050701.3827.91204.Mailman@democritos.sissa.it>
Message-ID: <Pine.LNX.4.58.0702070914490.428@macul.ciencias.uchile.cl>

Thanks Stefano for the clariying this issue. I have a humble suggestion
for the documentation (INPUT_PW), which is just a feedback from my own
doubts and time spent thinking and testing.

This is a section of INPUT_PW

delta_t        REAL ( default = 1.D0 )
               delta_t = 1                 : every 'nraise' step the actual
                                             temperature is rescaled to tempw
               delta_t /= 1 && delta_T > 0 : at each step the temperature is
                                             multiplied by delta_t; this is
                                             done rescaling all the velocities.
               delta_t < 0                 : every 'nraise' steps temperature
                                             is reduced by -delta_T
               This keyword is NOT used in the case of variable cell
               calculations.

This is the way that would be instantly clear to my twin brother or my
clon, with a few more bytes of disk space.

delta_t        REAL ( default = 1.D0 )
               delta_t = 1                 : every 'nraise' step the instantaneous
                                             temperature is rescaled to tempw
               delta_t /= 1 && delta_T > 0 : at each step the instantaneous temperature is
                                             multiplied by delta_t; this is
                                             done rescaling all the velocities. See comment
                                             below.
               delta_t < 0                 : every 'nraise' steps the instantaneous temperature
                                             is reduced by -delta_T. See comment below.
               This keyword is NOT used in the case of variable cell
               calculations.
               The instantaneous temperature is calculated at the end of every
               ionic move and BEFORE rescaling. This is the temperature reported
               in the main output.
               For delta_t /= 1, the actual average rate of heating or cooling
               should be rougly C*delta_t/(nraise*dt) (C=1 for an
               ideal gas, C=0.5 for a harmonic solid, theorem of energy
               equipartition between all quadratic degrees of freedom).

Regards
Eduardo

> Message: 7
> Date: Mon, 05 Feb 2007 22:51:29 +0100
> From: degironc <degironc at sissa.it>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] question on slow rescaling of velocities
> Reply-To: pw_forum at pwscf.org
>
> Temperature rescaling is performed in PW/dynamics_module.f90.
> Look for delta_t  and you'll find that
>
>       ! ... delta_t, nraise are used to change the temperature as follows:
>       !
>       ! ... delta_t = 1 :                   every 'nraise' step the actual
>       ! ...                                 temperature is rescaled to the
>       ! ...                                 initial value.
>       ! ... delta_t /= 1 and delta_t > 0 :  at each step the actual
> temperature
>       ! ...                                 is multiplied by delta_t;
> this is
>       ! ...                                 done rescaling all the
> velocities.
>       ! ... delta_t < 0 :                   every 'nraise' step the
> temperature
>       ! ...                                 reduced by -delta_t.
>       !
> Searching further for delta_t you'll find the actual code dealing with
> temperature rescaling
> (which is rather straightforward).
>
> Thus for delta_t < 0 every nraise steps the kinetic energy is rescaled
> so as to
> reduce the (istantaneous) temperature by delta_t .
> Temperature rescaling is a way to extract energy from your system by
> reducing
> the kinetic energy, however kinetic and potential energy are roughly in
> equilibrium
> (energy equipartition between all quadratic degrees of freedom if you
> are close to
> equilibrium) thus the amount of energy you should extract is roughly
> twice the change
> in kinetic energy (temperature) that you want at the end.
>
> An alternative could be (I think, never actually tried) to restart the
> calculation setting the
> input temperature to the desired temperaure and define delta_t=1 and
> nraise to something like
> 50-100. In this way every nraise steps the temperature (calculated as
> the average kinetic energy
> in the last nraise steps) will be rescaled to the input temperature.
> Within a few rescaling cycles
> it should stabilize at the desired temperature.
>
> stefano
>
>
> Eduardo Ariel Menendez P wrote:
>
> >Hi,
> >I am changing the temperature of a sample from 3000 to 1360 K. I thought
> >that with the setting below the temperature would rescale in 200 steps,
> >but it goes much more slowly.
> >
> > &IONS
> >                ion_dynamics = 'verlet' ,
> >                     upscale = 10.D0 ,
> >             ion_temperature = 'rescaling' ,
> >                       tempw = 3000.D0 ,
> >                        tolp = 1.D-3 ,
> >                        nraise = 1,
> >                        delta_t = -8.2D0,
> >
> >1) IS there somthing wrong in this setting?
> >2) Is the net temperature rescaling equal to delta_t*nstep/nraise, or this
> >is only an estimate?
> >3) It seems that I must either scale longer time or increase delta_t. Is
> >there any other option?
> >
> >Thanks
> >Eduardo
> >_______________________________________________
k


From baroni at sissa.it  Wed Feb  7 15:47:47 2007
From: baroni at sissa.it (Stefano Baroni)
Date: Wed, 7 Feb 2007 15:47:47 +0100
Subject: WIKI - (WAS Re: [Pw_forum] question on slow rescaling of velocities)
In-Reply-To: <Pine.LNX.4.58.0702070914490.428@macul.ciencias.uchile.cl>
References: <20070206050701.3827.91204.Mailman@democritos.sissa.it> <Pine.LNX.4.58.0702070914490.428@macul.ciencias.uchile.cl>
Message-ID: <921030E0-8D32-4CC3-A587-799D33AA9A27@sissa.it>

Thank you Edoardo.
Your correspondence demonstrates that it is high time to move the  
documentation to the wiki.
Are you (or any of your collaborators, or any of the subscribers to  
this mailing list) willing to help?
Stefano

On Feb 7, 2007, at 1:46 PM, Eduardo Ariel Menendez P wrote:

>
> Thanks Stefano for the clariying this issue. I have a humble  
> suggestion
> for the documentation (INPUT_PW), which is just a feedback from my own
> doubts and time spent thinking and testing.
>
> This is a section of INPUT_PW
>
> delta_t        REAL ( default = 1.D0 )
>                delta_t = 1                 : every 'nraise' step  
> the actual
>                                              temperature is  
> rescaled to tempw
>                delta_t /= 1 && delta_T > 0 : at each step the  
> temperature is
>                                              multiplied by delta_t;  
> this is
>                                              done rescaling all the  
> velocities.
>                delta_t < 0                 : every 'nraise' steps  
> temperature
>                                              is reduced by -delta_T
>                This keyword is NOT used in the case of variable cell
>                calculations.
>
> This is the way that would be instantly clear to my twin brother or my
> clon, with a few more bytes of disk space.
>
> delta_t        REAL ( default = 1.D0 )
>                delta_t = 1                 : every 'nraise' step  
> the instantaneous
>                                              temperature is  
> rescaled to tempw
>                delta_t /= 1 && delta_T > 0 : at each step the  
> instantaneous temperature is
>                                              multiplied by delta_t;  
> this is
>                                              done rescaling all the  
> velocities. See comment
>                                              below.
>                delta_t < 0                 : every 'nraise' steps  
> the instantaneous temperature
>                                              is reduced by - 
> delta_T. See comment below.
>                This keyword is NOT used in the case of variable cell
>                calculations.
>                The instantaneous temperature is calculated at the  
> end of every
>                ionic move and BEFORE rescaling. This is the  
> temperature reported
>                in the main output.
>                For delta_t /= 1, the actual average rate of heating  
> or cooling
>                should be rougly C*delta_t/(nraise*dt) (C=1 for an
>                ideal gas, C=0.5 for a harmonic solid, theorem of  
> energy
>                equipartition between all quadratic degrees of  
> freedom).
>
> Regards
> Eduardo
>>>

...

>>> 1) IS there somthing wrong in this setting?
>>> 2) Is the net temperature rescaling equal to delta_t*nstep/ 
>>> nraise, or this
>>> is only an estimate?
>>> 3) It seems that I must either scale longer time or increase  
>>> delta_t. Is
>>> there any other option?
>>>
>>> Thanks
>>> Eduardo
>>> _______________________________________________
> k
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



-------------- next part --------------
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From stewart at cnf.cornell.edu  Wed Feb  7 15:57:39 2007
From: stewart at cnf.cornell.edu (stewart at cnf.cornell.edu)
Date: Wed, 07 Feb 2007 09:57:39 -0500
Subject: WIKI - (WAS Re: [Pw_forum] question on slow rescaling of
  velocities)
In-Reply-To: <921030E0-8D32-4CC3-A587-799D33AA9A27@sissa.it>
References: <20070206050701.3827.91204.Mailman@democritos.sissa.it>
            <Pine.LNX.4.58.0702070914490.428@macul.ciencias.uchile.cl>
            <921030E0-8D32-4CC3-A587-799D33AA9A27@sissa.it>
Message-ID: <20070207145739.92801.qmail@mail.spidergraphics.com>

Hi Stefano, 

The front page for the QE wiki is edit protected.  I think it would be 
useful to add a link from there to Documentation.  Once someone puts that in 
place, I would be glad to put up some of the INPUT_* files on the 
Documentation wiki page. 

Regards, 

Derek 


Stefano Baroni writes: 

> Thank you Edoardo.
> Your correspondence demonstrates that it is high time to move the  
> documentation to the wiki.
> Are you (or any of your collaborators, or any of the subscribers to  this 
> mailing list) willing to help?
> Stefano 
> 
> On Feb 7, 2007, at 1:46 PM, Eduardo Ariel Menendez P wrote: 
> 
>> 
>> Thanks Stefano for the clariying this issue. I have a humble  suggestion
>> for the documentation (INPUT_PW), which is just a feedback from my own
>> doubts and time spent thinking and testing. 
>> 
>> This is a section of INPUT_PW 
>> 
>> delta_t        REAL ( default = 1.D0 )
>>                delta_t = 1                 : every 'nraise' step  the 
>> actual
>>                                              temperature is  rescaled to 
>> tempw
>>                delta_t /= 1 && delta_T > 0 : at each step the  
>> temperature is
>>                                              multiplied by delta_t;  this 
>> is
>>                                              done rescaling all the  
>> velocities.
>>                delta_t < 0                 : every 'nraise' steps  
>> temperature
>>                                              is reduced by -delta_T
>>                This keyword is NOT used in the case of variable cell
>>                calculations. 
>> 
>> This is the way that would be instantly clear to my twin brother or my
>> clon, with a few more bytes of disk space. 
>> 
>> delta_t        REAL ( default = 1.D0 )
>>                delta_t = 1                 : every 'nraise' step  the 
>> instantaneous
>>                                              temperature is  rescaled to 
>> tempw
>>                delta_t /= 1 && delta_T > 0 : at each step the  
>> instantaneous temperature is
>>                                              multiplied by delta_t;  this 
>> is
>>                                              done rescaling all the  
>> velocities. See comment
>>                                              below.
>>                delta_t < 0                 : every 'nraise' steps  the 
>> instantaneous temperature
>>                                              is reduced by - delta_T. See 
>> comment below.
>>                This keyword is NOT used in the case of variable cell
>>                calculations.
>>                The instantaneous temperature is calculated at the  end of 
>> every
>>                ionic move and BEFORE rescaling. This is the  temperature 
>> reported
>>                in the main output.
>>                For delta_t /= 1, the actual average rate of heating  or 
>> cooling
>>                should be rougly C*delta_t/(nraise*dt) (C=1 for an
>>                ideal gas, C=0.5 for a harmonic solid, theorem of  energy
>>                equipartition between all quadratic degrees of  freedom). 
>> 
>> Regards
>> Eduardo
>>>> 
> 
> ... 
> 
>>>> 1) IS there somthing wrong in this setting?
>>>> 2) Is the net temperature rescaling equal to delta_t*nstep/ nraise, or 
>>>> this
>>>> is only an estimate?
>>>> 3) It seems that I must either scale longer time or increase  delta_t. 
>>>> Is
>>>> there any other option? 
>>>> 
>>>> Thanks
>>>> Eduardo
>>>> _______________________________________________
>> k
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
> Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) 
> 
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html 
> 
>  
> 
 


################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856


From ihsanas at yahoo.com  Wed Feb  7 16:58:36 2007
From: ihsanas at yahoo.com (احسان عريقات)
Date: Wed, 7 Feb 2007 07:58:36 -0800 (PST)
Subject: [Pw_forum] Si-pp
Message-ID: <150318.44782.qm@web52309.mail.yahoo.com>

Dear all users of PWSCF :



 
____________________________________________________________________________________
Never miss an email again!
Yahoo! Toolbar alerts you the instant new Mail arrives.
http://tools.search.yahoo.com/toolbar/features/mail/


From ihsanas at yahoo.com  Wed Feb  7 17:34:55 2007
From: ihsanas at yahoo.com (احسان عريقات)
Date: Wed, 7 Feb 2007 08:34:55 -0800 (PST)
Subject: [Pw_forum] Si-pp
Message-ID: <992747.82797.qm@web52302.mail.yahoo.com>

Dear all users of PWSCF :
I`m trying to plot charge density for Si ,example 5
,the problem that the program create Sicharge file but
it didn`t  


 
____________________________________________________________________________________
Food fight? Enjoy some healthy debate 
in the Yahoo! Answers Food & Drink Q&A.
http://answers.yahoo.com/dir/?link=list&sid=396545367


From degironc at sissa.it  Wed Feb  7 17:46:54 2007
From: degironc at sissa.it (degironc)
Date: Wed, 07 Feb 2007 17:46:54 +0100
Subject: [Pw_forum] question on slow rescaling of velocities
In-Reply-To: <Pine.LNX.4.58.0702070914490.428@macul.ciencias.uchile.cl>
References: <20070206050701.3827.91204.Mailman@democritos.sissa.it> <Pine.LNX.4.58.0702070914490.428@macul.ciencias.uchile.cl>
Message-ID: <45CA027E.2060301@sissa.it>

I modified (in the cvs version) the description of delta_t in INPUT_PW 
as you suggested.
thanks,
 stefano

Eduardo Ariel Menendez P wrote:

>Thanks Stefano for the clariying this issue. I have a humble suggestion
>for the documentation (INPUT_PW), which is just a feedback from my own
>doubts and time spent thinking and testing.
>
>This is a section of INPUT_PW
>
>delta_t        REAL ( default = 1.D0 )
>               delta_t = 1                 : every 'nraise' step the actual
>                                             temperature is rescaled to tempw
>               delta_t /= 1 && delta_T > 0 : at each step the temperature is
>                                             multiplied by delta_t; this is
>                                             done rescaling all the velocities.
>               delta_t < 0                 : every 'nraise' steps temperature
>                                             is reduced by -delta_T
>               This keyword is NOT used in the case of variable cell
>               calculations.
>
>This is the way that would be instantly clear to my twin brother or my
>clon, with a few more bytes of disk space.
>
>delta_t        REAL ( default = 1.D0 )
>               delta_t = 1                 : every 'nraise' step the instantaneous
>                                             temperature is rescaled to tempw
>               delta_t /= 1 && delta_T > 0 : at each step the instantaneous temperature is
>                                             multiplied by delta_t; this is
>                                             done rescaling all the velocities. See comment
>                                             below.
>               delta_t < 0                 : every 'nraise' steps the instantaneous temperature
>                                             is reduced by -delta_T. See comment below.
>               This keyword is NOT used in the case of variable cell
>               calculations.
>               The instantaneous temperature is calculated at the end of every
>               ionic move and BEFORE rescaling. This is the temperature reported
>               in the main output.
>               For delta_t /= 1, the actual average rate of heating or cooling
>               should be rougly C*delta_t/(nraise*dt) (C=1 for an
>               ideal gas, C=0.5 for a harmonic solid, theorem of energy
>               equipartition between all quadratic degrees of freedom).
>
>Regards
>Eduardo
>
>  
>
>>Message: 7
>>Date: Mon, 05 Feb 2007 22:51:29 +0100
>>From: degironc <degironc at sissa.it>
>>To: pw_forum at pwscf.org
>>Subject: Re: [Pw_forum] question on slow rescaling of velocities
>>Reply-To: pw_forum at pwscf.org
>>
>>Temperature rescaling is performed in PW/dynamics_module.f90.
>>Look for delta_t  and you'll find that
>>
>>      ! ... delta_t, nraise are used to change the temperature as follows:
>>      !
>>      ! ... delta_t = 1 :                   every 'nraise' step the actual
>>      ! ...                                 temperature is rescaled to the
>>      ! ...                                 initial value.
>>      ! ... delta_t /= 1 and delta_t > 0 :  at each step the actual
>>temperature
>>      ! ...                                 is multiplied by delta_t;
>>this is
>>      ! ...                                 done rescaling all the
>>velocities.
>>      ! ... delta_t < 0 :                   every 'nraise' step the
>>temperature
>>      ! ...                                 reduced by -delta_t.
>>      !
>>Searching further for delta_t you'll find the actual code dealing with
>>temperature rescaling
>>(which is rather straightforward).
>>
>>Thus for delta_t < 0 every nraise steps the kinetic energy is rescaled
>>so as to
>>reduce the (istantaneous) temperature by delta_t .
>>Temperature rescaling is a way to extract energy from your system by
>>reducing
>>the kinetic energy, however kinetic and potential energy are roughly in
>>equilibrium
>>(energy equipartition between all quadratic degrees of freedom if you
>>are close to
>>equilibrium) thus the amount of energy you should extract is roughly
>>twice the change
>>in kinetic energy (temperature) that you want at the end.
>>
>>An alternative could be (I think, never actually tried) to restart the
>>calculation setting the
>>input temperature to the desired temperaure and define delta_t=1 and
>>nraise to something like
>>50-100. In this way every nraise steps the temperature (calculated as
>>the average kinetic energy
>>in the last nraise steps) will be rescaled to the input temperature.
>>Within a few rescaling cycles
>>it should stabilize at the desired temperature.
>>
>>stefano
>>
>>
>>Eduardo Ariel Menendez P wrote:
>>
>>    
>>
>>>Hi,
>>>I am changing the temperature of a sample from 3000 to 1360 K. I thought
>>>that with the setting below the temperature would rescale in 200 steps,
>>>but it goes much more slowly.
>>>
>>>&IONS
>>>               ion_dynamics = 'verlet' ,
>>>                    upscale = 10.D0 ,
>>>            ion_temperature = 'rescaling' ,
>>>                      tempw = 3000.D0 ,
>>>                       tolp = 1.D-3 ,
>>>                       nraise = 1,
>>>                       delta_t = -8.2D0,
>>>
>>>1) IS there somthing wrong in this setting?
>>>2) Is the net temperature rescaling equal to delta_t*nstep/nraise, or this
>>>is only an estimate?
>>>3) It seems that I must either scale longer time or increase delta_t. Is
>>>there any other option?
>>>
>>>Thanks
>>>Eduardo
>>>_______________________________________________
>>>      
>>>
>k
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>



From chen_shao_hua197 at yahoo.com.tw  Wed Feb  7 20:15:14 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Thu, 8 Feb 2007 03:15:14 +0800 (CST)
Subject: [Pw_forum] Lambda of the el-ph interaction
Message-ID: <554574.79461.qm@web73004.mail.tp2.yahoo.com>

Dear members,
How small of Lambda of the el-ph interaction that we
can say it is weak-coupling  which not suit for
strong-coupled McMillan transition Tc formula ?   Is
Lambda < 0.2 ?

Best Regards
max


___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/


From w2agz at pacbell.net  Wed Feb  7 21:54:30 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Wed, 7 Feb 2007 12:54:30 -0800
Subject: [Pw_forum] Optical Properties Postprocessing Package
In-Reply-To: <54197.141.108.248.231.1170845037.squirrel@141.108.248.231>
References: <00b501c74a71$07170ee0$0301a8c0@w2agz> <54197.141.108.248.231.1170845037.squirrel@141.108.248.231>
Message-ID: <00ef01c74afa$2fd053d0$0301a8c0@w2agz>

Thanks, Conor.  I was also contacted by the author of epsilon.f90, Andrea
Banassi. As far as I can determine from her code, the anisotropic Drude
plasma energy (actually, omega-p squared, a tensor) is not included.  As to
"contributing," is there a "developer's guide" outlining standards for
modules, includes, use-only pairs and general protocols for executable
coding?  I can figure some of this out by experimentation, but surely there
must be a standards document around somewhere in the pwscf community.

-Paul 

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Conor Hogan
Sent: Wednesday, February 07, 2007 2:44 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Optical Properties Postprocessing Package

Hi Paul,

espresso 3.2 contains the routine PP/epsilon.f90
which will calculate the dielectric function at the RPA level.
If you wanted to contribute and add the reflectance and sum rules, it
shouldnt be so hard...!

all the best
Conor

On Wed, February 7, 2007 5:32 am, Paul M. Grant said:
> I've done a crude search of the pw_forum archives (and also the manual for
> PWscf) and was not able to find any mention of a postpocessing package
> that
> would compute from the band eigen-output of pw.x the (perhaps anisotropic)
> optical properties (epsilon(omega), refractive indices, reflectance, sum
> rules, etc.) of the system under study (such as contained in the
> properties
> portion of the UK packages CASTEP and CRYSTAL).  At a very minimum, one
> would require computing the imaginary part of the epsilon(omega) and the
> plasma tensors (this latter quantity results from the integration of the
> dyad product of the k-space directional group velocities over the Fermi
> surface of an anisotropic metal).  Does a PP tool such as this exist with
> the PWscf community?
>
>
>
> Paul M. Grant, PhD
>
> Principal, W2AGZ Technologies
>
> Visiting Scholar, Applied Physics, Stanford University
>
> EPRI Science Fellow (Retired)
>
> IBM Research Staff Member Emeritus
>
>  <mailto:w2agz at pacbell.net> w2agz at pacbell.net
>
>  <http://www.w2agz.com/> http://www.w2agz.com
>
>
>
>
>
>
>
>


----

Dr. Conor Hogan                                --- -----  ---   ---
Dipartimento di Fisica e CNR-INFM             |      :   |     :
Universita' di Roma "Tor Vergata"             |--    :    ---  |---
Tel: +39 06 72594908                          |      :       | :
Fax: +39 06 2023507                            ---   :    ---  :
http://www.fisica.uniroma2.it/~cmtheo-group/  European Theoretical
                                              Spectroscopy Facility
                                              http://www.etsf.eu

The early bird gets the worm, but the second mouse gets the cheese. - S.
Wright

If you go through a lot of hammers each month, I don't think it necessarily
means you're a hard worker. It may just mean that you have a lot to learn
about proper hammer maintenance - J. Handey
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



From w2agz at pacbell.net  Wed Feb  7 22:03:19 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Wed, 7 Feb 2007 13:03:19 -0800
Subject: [Pw_forum] CSV Repository and Windows SSH Clients
Message-ID: <00f001c74afb$6c38b190$0301a8c0@w2agz>

Has anyone used a Windows SSH client such as PuTTY to access the PWscf CSV
repository?  The URL given in README.csv doesn't seem to work.  Does CSV
require a key for login?  If you've used PuTTY successfully, could you send
me the appropriate PWscf CSV server parameters?

 

-Paul Grant

 

 

 

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From akohlmey at cmm.chem.upenn.edu  Thu Feb  8 01:05:51 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Wed, 7 Feb 2007 19:05:51 -0500 (EST)
Subject: [Pw_forum] CSV Repository and Windows SSH Clients
In-Reply-To: <00f001c74afb$6c38b190$0301a8c0@w2agz>
Message-ID: <Pine.LNX.4.44.0702071859000.18169-100000@localhost.localdomain>

On Wed, 7 Feb 2007, Paul M. Grant wrote:

paul,

PG> Has anyone used a Windows SSH client such as PuTTY to access the PWscf CSV
PG> repository?  The URL given in README.csv doesn't seem to work.  Does CSV

you don't need an ssh client to download the CVS (not CSV ;-)).
ssh is only needed for people with write access. the readonly
access uses the psever protocol, that is integrated into cvs.

PG> require a key for login?  If you've used PuTTY successfully, could you send
PG> me the appropriate PWscf CSV server parameters?

just do:

cvs -d :pserver:cvsanon at democritos.sissa.it:/home/cvs login

login with the password 'cvsanon' and then do

cvs -d :pserver:cvsanon at democritos.sissa.it:/home/cvs co O-sesame

and you should get the whole mess on your disk.
to make your life easier, you should seriously consider
working on a un*x-oid machine / partition where you'll have
to deal with <5% of the trouble compared to making everything 
work on windows. the most common developer platform is linux.

cheers,
  axel.

PG> 
PG>  
PG> 
PG> -Paul Grant
PG> 
PG>  
PG> 
PG>  
PG> 
PG>  
PG> 
PG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From giannozz at nest.sns.it  Thu Feb  8 10:50:03 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 8 Feb 2007 10:50:03 +0100
Subject: [Pw_forum] Optical Properties Postprocessing Package
In-Reply-To: <00ef01c74afa$2fd053d0$0301a8c0@w2agz>
References: <00b501c74a71$07170ee0$0301a8c0@w2agz> <54197.141.108.248.231.1170845037.squirrel@141.108.248.231> <00ef01c74afa$2fd053d0$0301a8c0@w2agz>
Message-ID: <53F9899B-8014-4FEB-A5F4-5ADE93EB644C@nest.sns.it>

On Feb 7, 2007, at 21:54 , Paul M. Grant wrote:

> As to "contributing," is there a "developer's guide" outlining  
> standards for
> modules, includes, use-only pairs and general protocols for executable
> coding?  I can figure some of this out by experimentation, but  
> surely there
> must be a standards document around somewhere in the pwscf community.

surely THERE SHOULD BE a document describing coding standards and
the like, but unfortunately there isn't one. The closest thing is file
Doc/refman.tex, but it is little more than a template.

On a different subject:

> I recompiled Espresso using the latest Intel compiler and still  
> zero or small
> cpu times are reported.  I suspect this behavior may involve the  
> fact that
> I have a dual processor MB.

It works on other machines with dual processor MB

>   Also, from the recent post by Paolo Giannozzi, I gather my  
> situation emerges rather often!

not really: the present solution uses calls to standard C library
functions, works for most cases, but there is always a machine
that doesn't enforce the standard or that has a different idea
of what the standard is ...

About CVS: the following CVS web interface may be useful
http://www.democritos.it:8888/O-sesame/

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From subhra at iitg.ernet.in  Thu Feb  8 13:02:52 2007
From: subhra at iitg.ernet.in (Subhradip Ghosh)
Date: Thu, 8 Feb 2007 17:32:52 +0530 (IST)
Subject: [Pw_forum] [Fwd: paramagnetic structure]
Message-ID: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>

I would like to know how the latest version of espresso can be used to do
paramagnetic calculation? Would nspin=1 be enough?

Thanks in advance.

Subhradip


************************************************************************
              Dr. Subhradip Ghosh
              Assistant Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
                      +91 361 2584717(R)
                Fax:  +91 361 2582749 (Physics)
                      +91 361 2690762 (General)
************************************************************************




-


-----------------------------------------------------------------------------------
This email was sent from IIT Guwahati Webmail. If you are not  the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.
http://www.iitg.ernet.in


From emenendez at macul.ciencias.uchile.cl  Thu Feb  8 12:42:43 2007
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Thu, 8 Feb 2007 08:42:43 -0300 (CLST)
Subject: [Pw_forum] questions about negative charge and extrapolation
Message-ID: <Pine.LNX.4.58.0702080839300.25248@macul.ciencias.uchile.cl>

Hi,
I am curious about these  warning messages

    Writing output data file cdteo3_80-3000p.save
     Check: negative starting charge=   -0.400082
Is it due to the FFT? The total charge is 576

     second order charge density extrapolation
     Check: negative starting charge=   -0.410292
Same question

     negative rho (up, down):  0.425E+00 0.000E+00
     second order wave-functions extrapolation

     Message from extrapolate_wfcs:
     the matrix <psi(t-dt)|psi(t)> has 69 zero eigenvalues

does it means that is better no to extrapolate?

Thanks
Eduardo


From giannozz at nest.sns.it  Thu Feb  8 17:11:01 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 8 Feb 2007 17:11:01 +0100
Subject: [Pw_forum] questions about negative charge and extrapolation
In-Reply-To: <Pine.LNX.4.58.0702080839300.25248@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0702080839300.25248@macul.ciencias.uchile.cl>
Message-ID: <A19601B0-BF6E-401A-87E2-FB7EC7648F4D@nest.sns.it>

On Feb 8, 2007, at 12:42 , Eduardo Ariel Menendez P wrote:

> I am curious about these  warning messages
>
>     Writing output data file cdteo3_80-3000p.save
>      Check: negative starting charge=   -0.400082
> Is it due to the FFT? The total charge is 576

no, it is explained here:
http://www.democritos.it/pipermail/pw_forum/2003-April/000207.html

>      Message from extrapolate_wfcs:
>      the matrix <psi(t-dt)|psi(t)> has 69 zero eigenvalues
>
> does it means that is better no to extrapolate?

well....there is a "alignment" procedure to be performed on the
wavefunctions psi(t) and psi(t-dt) in order to make the extrapolation.
A zero eigenvalue signals that is a psi(t) that has no overlap with
any of the psi(t-dt) (or at least, this is what I remember). If it
happens for one or a few of the high-lying levels, it is quite normal.
If it happens for 69 wavefunctions, it is definitely NOT normal...

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From amos at errno.com  Thu Feb  8 18:19:43 2007
From: amos at errno.com (Amos Leffler)
Date: Thu, 08 Feb 2007 09:19:43 -0800
Subject: [Pw_forum] Setup problems with espresso-3.2  Attn. Prof. Giannozzi
Message-ID: <45CB5BAF.4090203@errno.com>

Dear Prof. Giannozzi,
	My original message was returned because it was too long and I removed most of 
it.  
	I used the configure command:
   ./configure MIF=g95 FFLAGS="-O2 -assume byterecl"
and it didn't work.  However " ./configure" does work correctly.  I should have mentioned 
that I used the intel MKL/8.1 library and this worked for LAPACK LIBS 
and BLAS LIBS but not for FFT where the internal FFTW file was used.
   
       When I used "make all"  the compilation used "g95" even though it 
was not mentioned.  It gave two errors as follows:

bp_radin.f: undefined reference to `s_wsle'
libpw.a(bp_radin.o)(.text+0x181):bp_radin.f: undefined reference to `do_lio'
libpw.a(bp_radin.o)(.text+0x189):bp_radin.f: undefined reference to `e_wsle'
libpw.a(bp_radin.o)(.text+0x196):bp_radin.f: undefined reference to `s_wsle'
libpw.a(bp_radin.o)(.text+0x1ac):bp_radin.f: undefined reference to `do_lio'
libpw.a(bp_radin.o)(.text+0x1c4):bp_radin.f: undefined reference to `do_lio'
libpw.a(bp_radin.o)(.text+0x1c9):bp_radin.f: undefined reference to `e_wsle'
libpw.a(bp_radin.o)(.text+0x1d7):bp_radin.f: undefined reference to `s_stop'
libpw.a(bp_radin.o)(.text+0x2b7): In function `radlg1_':
bp_radin.f: undefined reference to `s_wsle'
libpw.a(bp_radin.o)(.text+0x2cd):bp_radin.f: undefined reference to `do_lio'
libpw.a(bp_radin.o)(.text+0x2d5):bp_radin.f: undefined reference to `e_wsle'
libpw.a(bp_radin.o)(.text+0x2e2):bp_radin.f: undefined reference to `s_wsle'
libpw.a(bp_radin.o)(.text+0x2f8):bp_radin.f: undefined reference to `do_lio'
libpw.a(bp_radin.o)(.text+0x310):bp_radin.f: undefined reference to `do_lio'
libpw.a(bp_radin.o)(.text+0x315):bp_radin.f: undefined reference to `e_wsle'
libpw.a(bp_radin.o)(.text+0x323):bp_radin.f: undefined reference to `s_stop'
make[1]: *** [pw.x] Error 1
make[1]: Leaving directory `/home/amos3/Desktop/espresso-3.2/PW'
make: *** [pw] Error 2

	I looked at the PW directory list and noted that bp_radin.f and by_ylm_q.f are the only two files that have a ".f" extension.  Also there is bp.mod which has no extension.  Could these be the trouble? 

The entire configure file was attached to the e-mail and I removed this except to note that it gave the final statement as:
                            configure: exit 0                                                                                             
so it appears that the configure went OK.
								Amos Leffler



From wyanchao at gmail.com  Fri Feb  9 01:57:39 2007
From: wyanchao at gmail.com (wang yanchao)
Date: Fri, 9 Feb 2007 08:57:39 +0800
Subject: [Pw_forum] question about el-ph
Message-ID: <55639d30702081657x65b7ce68h21f80644ad09616d@mail.gmail.com>

Dear users:
       When I use the pwscf(3.2) to caculate the el-ph ,it stop during
caculating.I want to restart, but I can not  do this. I want to know what I
should do?

      In addtion,if I want to do each q-point instead of all q-points
once,what I should do?

                                          thank you in advance
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From w2agz at pacbell.net  Fri Feb  9 06:54:11 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Thu, 8 Feb 2007 21:54:11 -0800
Subject: [Pw_forum] Thanks
Message-ID: <014001c74c0e$b9466540$0301a8c0@w2agz>

Paolo, thanks for all your help the last few days, especially to Alex and
Andrea.  I now will carry on doing some physics using PWscf, at least for a
week or so or sooner, until I inevitably run into a few more roadblocks!
-Paul

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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From degironc at sissa.it  Fri Feb  9 09:36:01 2007
From: degironc at sissa.it (degironc)
Date: Fri, 09 Feb 2007 09:36:01 +0100
Subject: [Pw_forum] Thanks
In-Reply-To: <014001c74c0e$b9466540$0301a8c0@w2agz>
References: <014001c74c0e$b9466540$0301a8c0@w2agz>
Message-ID: <45CC3271.8050306@sissa.it>

Dear Paul,
      looking forward to your contributions to the forum.
      stefano

      PS:  Andrea (like Nicola) is a male name in some countries (in 
Italy for instance)....  Axel (NOT Alex). :-)

Paul M. Grant wrote:

> Paolo, thanks for all your help the last few days, especially to Alex 
> and Andrea.  I now will carry on doing some physics using PWscf, at 
> least for a week or so or sooner, until I inevitably run into a few 
> more roadblocks!  -Paul
>
>  
>
> **/Paul M. Grant, PhD/**
>
> **Principal, W2AGZ Technologies**
>
> **Visiting Scholar, Applied Physics, Stanford University**
>
> **EPRI Science Fellow (Retired)**
>
> **IBM Research Staff Member Emeritus**
>
> **w2agz at pacbell.net** <mailto:w2agz at pacbell.net>
>
> **http://www.w2agz.com** <http://www.w2agz.com/>
>
>  
>
>  
>
>  
>



From ceresoli at sissa.it  Fri Feb  9 09:59:29 2007
From: ceresoli at sissa.it (Davide Ceresoli)
Date: Fri, 09 Feb 2007 09:59:29 +0100
Subject: [Pw_forum] Setup problems with espresso-3.2  Attn. Prof. Giannozzi
In-Reply-To: <45CB5BAF.4090203@errno.com>
References: <45CB5BAF.4090203@errno.com>
Message-ID: <45CC37F1.1000606@sissa.it>

Amos Leffler wrote:
> Dear Prof. Giannozzi,
Actually you can address your question to everyone in the list.
I think I'm able to answer your question.

>         When I used "make all"  the compilation used "g95" even though 
> it was not mentioned.  It gave two errors as follows:
> 
> bp_radin.f: undefined reference to `s_wsle'
> libpw.a(bp_radin.o)(.text+0x181):bp_radin.f: undefined reference to 
> `do_lio'
> libpw.a(bp_radin.o)(.text+0x189):bp_radin.f: undefined reference to 
> `e_wsle'

'do_lio' and 'e_wsle' belong to the runtime support library of g77,
not g95. Most likerly, on your system, g95 was detected and used only for
compiling f90 sources. g77 was used to compile bp_radin.f and bp_ylm_q.f
g77 and g95 cannot be used together because they rely on different
runtime support libraries.

The correct command line in your case must start with:
./configure F77=g95 F90=g95 etc...

Davide







From ceresoli at sissa.it  Fri Feb  9 10:11:57 2007
From: ceresoli at sissa.it (Davide Ceresoli)
Date: Fri, 09 Feb 2007 10:11:57 +0100
Subject: [Pw_forum] [Fwd: paramagnetic structure]
In-Reply-To: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>
References: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>
Message-ID: <45CC3ADD.9080705@sissa.it>

Subhradip Ghosh wrote:
> I would like to know how the latest version of espresso can be used to do
> paramagnetic calculation? Would nspin=1 be enough?

Dear Subhradip,
     a "material" can be paramagnetic, not a "calculation". Actually, materials
can be paramagnetic, diamagnetic, ferromagnetic, antiferromagnetic, ...

Calculations can be either "spin polarized" (nspin = 2) or "not spin
polarized" (nspin = 1).
Putting nspin=1 would mean to neglect spin polarization effects at all.
This is a good approximation in a closed shell system, where all spin
up and spin down levels are the same and there are no unpaired spins.

Regards,
     Davide






From subhra at iitg.ernet.in  Fri Feb  9 10:33:09 2007
From: subhra at iitg.ernet.in (Subhradip Ghosh)
Date: Fri, 9 Feb 2007 15:03:09 +0530 (IST)
Subject: [Pw_forum] [Fwd: paramagnetic structure]
In-Reply-To: <45CC3ADD.9080705@sissa.it>
References: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>
    <45CC3ADD.9080705@sissa.it>
Message-ID: <41621.202.141.81.5.1171013589.squirrel@webmail.iitg.ernet.in>

Dear Davide,

Thanks for the reply.
I guess I understand that a calculation can be only 'non-spin-pol' or
'spin-pol'(not PM,FM,AFM etc.) . But, don't we use phrases like these
during discussions? Atleast, I have been in discussions where people say
'PM calcs or FM calcs' which nobody interprets in the literal sense!

Nevertheless, let me be more specific.
How does espresso simulate a paramagnetic state  for a system having
unpaired spins ( a system which does not have closed shells).

Thanks.

Subhradip



> Subhradip Ghosh wrote:
>> I would like to know how the latest version of espresso can be used to
>> do
>> paramagnetic calculation? Would nspin=1 be enough?
>
> Dear Subhradip,
>      a "material" can be paramagnetic, not a "calculation". Actually,
> materials
> can be paramagnetic, diamagnetic, ferromagnetic, antiferromagnetic, ...
>
> Calculations can be either "spin polarized" (nspin = 2) or "not spin
> polarized" (nspin = 1).
> Putting nspin=1 would mean to neglect spin polarization effects at all.
> This is a good approximation in a closed shell system, where all spin
> up and spin down levels are the same and there are no unpaired spins.
>
> Regards,
>      Davide
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


************************************************************************
              Dr. Subhradip Ghosh
              Assistant Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
                      +91 361 2584717(R)
                Fax:  +91 361 2582749 (Physics)
                      +91 361 2690762 (General)
************************************************************************




-----------------------------------------------------------------------------------
This email was sent from IIT Guwahati Webmail. If you are not  the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.
http://www.iitg.ernet.in


From ceresoli at sissa.it  Fri Feb  9 11:59:07 2007
From: ceresoli at sissa.it (Davide Ceresoli)
Date: Fri, 09 Feb 2007 11:59:07 +0100
Subject: [Pw_forum] [Fwd: paramagnetic structure]
In-Reply-To: <41621.202.141.81.5.1171013589.squirrel@webmail.iitg.ernet.in>
References: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>    <45CC3ADD.9080705@sissa.it> <41621.202.141.81.5.1171013589.squirrel@webmail.iitg.ernet.in>
Message-ID: <45CC53FB.7010502@sissa.it>

Subhradip Ghosh wrote:
> Dear Davide,
> 
> Thanks for the reply.
> I guess I understand that a calculation can be only 'non-spin-pol' or
> 'spin-pol'(not PM,FM,AFM etc.) . But, don't we use phrases like these
> during discussions? Atleast, I have been in discussions where people say
> 'PM calcs or FM calcs' which nobody interprets in the literal sense!
Dear Subhradip,
     still I don't understand the difference between a "paramagnetic
calculation" or a "ferromagnetic calculation". Do you mean that in one
case the total spin magnetization is zero and in the other case it
is different from zero?
Take for instance the oxygen molecule. Would you perform a "paramagnetic"
calculation or a "ferromagnetic" one? and for bulk iron instead?

> Nevertheless, let me be more specific.
> How does espresso simulate a paramagnetic state  for a system having
> unpaired spins ( a system which does not have closed shells).
Take again the simplest case of the oxygen molecule. We all now that
the ground state is a triplet (a di-radical). So the calculation will
be spin-polarized:

   occupations = 'fixed'
   nspin = 2
   multiplicity = 3   (multiplicity = 2S+1)

Since there are 12 valence electrons, this will place 7 electrons in
the spin up channel and 5 electrons in the spin down channel.

Davide



From wierzbom at ts.infn.it  Fri Feb  9 12:04:08 2007
From: wierzbom at ts.infn.it (Malgorzata Wierzbowska)
Date: Fri, 9 Feb 2007 12:04:08 +0100 (CET)
Subject: [Pw_forum] question about el-ph
In-Reply-To: <55639d30702081657x65b7ce68h21f80644ad09616d@mail.gmail.com>
References: <55639d30702081657x65b7ce68h21f80644ad09616d@mail.gmail.com>
Message-ID: <Pine.LNX.4.61.0702091155470.2188@dawn.ts.infn.it>

On Fri, 9 Feb 2007, wang yanchao wrote:

   Hi, what is your name?

> Dear users:
>      When I use the pwscf(3.2) to caculate the el-ph ,it stop during
> caculating.I want to restart, but I can not  do this. I want to know what I
> should do?
>

     Where it stops? Please send us more details.

>     In addtion,if I want to do each q-point instead of all q-points
> once,what I should do?
>

    Some time ago I got a script for Li from Yingli Niu.
    Have a look below, you only need to set environment, paths...
    This is an example which calculates some chosen phonon.
    If you want to have also el-ph, please set nscf2=1 and elph=1.

    Gosia

--------------------------------------------------------

#exec
fit=1
scf=0
nscf1=1
phonon=1
nscf2=0
elph=0
#exec

for ecut in 80
do
rm -rf $TMP_DIR/*
if [ $fit -eq "1" ]; then
cat > li.scf.fit.in_ecut_$ecut << EOF
  &control
     calculation  = 'scf'
     restart_mode = 'from_scratch'
     prefix       = 'li'
     pseudo_dir   = '$PSEUDO_DIR/'
     outdir       = '$TMP_DIR/'
  /
  &system
     ibrav       = 3
     celldm(1)   = 6.632941
     nat         = 1
     ntyp        = 1
     ecutwfc     = $ecut
     occupations = 'smearing'
     smearing    = 'methfessel-paxton'
     degauss     = 0.05
     la2F        = .true.
  /
  &electrons
     conv_thr    =  1.0d-9
     mixing_beta = 0.7
  /
ATOMIC_SPECIES
  Li  6.941 Li.cpi.UPF
ATOMIC_POSITIONS
  Li 0.00 0.00 0.00
K_POINTS {automatic}
  32 32 32 0 0 0
EOF
$ECHO "  running the scf calculation with dense k-point grid...\c"
$PW_COMMAND  < li.scf.fit.in_ecut_$ecut > li.scf.fit.out_ecut_$ecut
$ECHO "  done"
fi

if [ $scf -eq "1" ]; then
#
#  SCF at k-mesh good enough for phonons
#
cat > li.scf.in_ecut_$ecut << EOF
  &control
     calculation  = 'scf'
     restart_mode = 'from_scratch',
     prefix       = 'li',
     pseudo_dir   = '$PSEUDO_DIR/',
     outdir       = '$TMP_DIR/'
  /
  &system
     ibrav       = 3
     celldm(1)   = 6.632941
     nat         = 1
     ntyp        = 1
     ecutwfc     = $ecut
     occupations = 'smearing'
     smearing    = 'methfessel-paxton'
     degauss     = 0.05
  /
  &electrons
     conv_thr    = 1.0d-9
     mixing_beta = 0.7
  /
ATOMIC_SPECIES
  Li  6.941 Li.cpi.UPF
ATOMIC_POSITIONS
  Li 0.00 0.00 0.00
K_POINTS {automatic}
  16 16 16 0 0 0
EOF
$ECHO "  running the scf calculation...\c"
$PW_COMMAND < li.scf.in_ecut_$ecut > li.scf.out_ecut_$ecut
$ECHO "  done"
#
fi

if [ $nscf1 -eq "1" ]; then
#
#  SCF at k-mesh good enough for phonons
#
cat > li.nscf1.in_ecut_$ecut << EOF
  &control
     calculation  = 'phonon'
     restart_mode = 'from_scratch',
     prefix       = 'li',
     pseudo_dir   = '$PSEUDO_DIR/',
     outdir       = '$TMP_DIR/'
  /
  &system
     ibrav       = 3
     celldm(1)   = 6.632941
     nat         = 1
     ntyp        = 1
     ecutwfc     = $ecut
     occupations = 'smearing'
     smearing    = 'methfessel-paxton'
     degauss     = 0.05
  /
  &electrons
     conv_thr    = 1.0d-9
     mixing_beta = 0.7
  /
  &phonon
      xqq(1) = 0.00, xqq(2) = -0.25, xqq(3) = 0.25
/
ATOMIC_SPECIES
  Li  6.941 Li.cpi.UPF
ATOMIC_POSITIONS
  Li 0.00 0.00 0.00
K_POINTS {automatic}
  16 16 16 0 0 0
EOF
$ECHO "  running the nscf1 calculation...\c"
$PW_COMMAND < li.nscf1.in_ecut_$ecut > li.nscf1.out_ecut_$ecut
$ECHO "  done"
#
fi

if [ $phonon -eq "1" ]; then
cat > li.ph.in_ecut_$ecut << EOF
phonon of Li except Gamma
  &inputph
   reduce_io = .true.
   tr2_ph    = 1.0d-16,
   prefix    = 'li',
   amass(1)  = 6.941
   outdir    = '$TMP_DIR/',
   fildyn    = 'li.dyn',
   fildvscf  = 'dv'
   trans     = .true.
   elph      = .true.
   ldisp     = .false.
   lnscf     = .false.
  /
  0.00 -0.25 0.25
EOF
$ECHO "  running the phonon calculation...\c"
$PARA_PREFIX $PW_ROOT/ph.x $PARA_POSTFIX < li.ph.in_ecut_$ecut > 
li.ph.out_ecut_$ecut
$ECHO "  done"
fi

if [ $nscf2 -eq "1" ]; then
#
#  SCF at k-mesh good enough for phonons
#
cat > li.nscf2.in_ecut_$ecut << EOF
  &control
     calculation  = 'phonon'
     restart_mode = 'from_scratch',
     prefix       = 'li',
     pseudo_dir   = '$PSEUDO_DIR/',
     outdir       = '$TMP_DIR/'
  /
  &system
     ibrav       = 3
     celldm(1)   = 6.632941
     nat         = 1
     ntyp        = 1
     ecutwfc     = $ecut
     occupations = 'smearing'
     smearing    = 'methfessel-paxton'
     degauss     = 0.05
  /
  &electrons
     conv_thr    = 1.0d-7
     mixing_beta = 0.7
  /
  &phonon
      xqq(1) = 0.00, xqq(2) = -0.25, xqq(3) = 0.25
/
ATOMIC_SPECIES
  Li  6.941 Li.cpi.UPF
ATOMIC_POSITIONS
  Li 0.00 0.00 0.00
K_POINTS {automatic}
  4 4 4 0 0 0
EOF
$ECHO "  running the scf calculation...\c"
$PW_COMMAND < li.nscf2.in_ecut_$ecut > li.nscf2.out_ecut_$ecut
$ECHO "  done"
#
fi

if [ $elph -eq "1" ]; then
cat > li.elph.in_ecut_$ecut << EOF
phonon of Li except Gamma
  &inputph
   reduce_io = .true.
   tr2_ph    = 1.0d-08,
   prefix    = 'li',
   amass(1)  = 6.941
   outdir    = '$TMP_DIR/',
   fildyn    = 'li.dyn',
   fildvscf  = 'dv'
   trans     = .flase.
   elph      = .true.
   ldisp     = .false.
   lnscf     = .false.
  /
  0.00 -0.25 0.25
EOF
$ECHO "  running the elph calculation...\c"
$PARA_PREFIX $PW_ROOT/ph.x $PARA_POSTFIX < li.elph.in_ecut_$ecut > 
li.elph.out_ecut_$ecut
$ECHO "  done"
fi
done

=================================================================================


From wierzbom at ts.infn.it  Fri Feb  9 12:20:25 2007
From: wierzbom at ts.infn.it (Malgorzata Wierzbowska)
Date: Fri, 9 Feb 2007 12:20:25 +0100 (CET)
Subject: [Pw_forum] [Fwd: paramagnetic structure]
In-Reply-To: <45CC53FB.7010502@sissa.it>
References: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in> 
   <45CC3ADD.9080705@sissa.it> <41621.202.141.81.5.1171013589.squirrel@webmail.iitg.ernet.in>
 <45CC53FB.7010502@sissa.it>
Message-ID: <Pine.LNX.4.61.0702091206590.2188@dawn.ts.infn.it>

On Fri, 9 Feb 2007, Davide Ceresoli wrote:

   Hi Subhradip Ghosh and Davide,

   Take for instance Niobium, 5s^2 4d^{3} -- it looks like unpaired...
   but it is paramagnetic (except some spin-fluctuations which have no
   force to change much in the nonsuperconducting state).
   So my calculations for that are nspin=1. I believe that if I
   did nspin=2 I would get the same but my k-grid would be twice
   bigger and maybe convergence would take a few more iterations because
   there would be more degrees of freedom.

   For metals, the band occupations can be fractional.
   With an open shell singlet (which is the first excited state of
   oxygen) I have no experience with espresso. For such cases I used
   localized basis set programs.

   By the way, this is an interesting question. Does anybody know
   whether it could be calculated with espresso?
   Is any fractional/weighted piece of code there? An implementation of
   fractional DFT by EKU Gross and Oliveira or Agnes Nagy and Theophilou?
   Gosia



> Subhradip Ghosh wrote:
>> Dear Davide,
>> 
>> Thanks for the reply.
>> I guess I understand that a calculation can be only 'non-spin-pol' or
>> 'spin-pol'(not PM,FM,AFM etc.) . But, don't we use phrases like these
>> during discussions? Atleast, I have been in discussions where people say
>> 'PM calcs or FM calcs' which nobody interprets in the literal sense!
> Dear Subhradip,
>    still I don't understand the difference between a "paramagnetic
> calculation" or a "ferromagnetic calculation". Do you mean that in one
> case the total spin magnetization is zero and in the other case it
> is different from zero?
> Take for instance the oxygen molecule. Would you perform a "paramagnetic"
> calculation or a "ferromagnetic" one? and for bulk iron instead?
>
>> Nevertheless, let me be more specific.
>> How does espresso simulate a paramagnetic state  for a system having
>> unpaired spins ( a system which does not have closed shells).
> Take again the simplest case of the oxygen molecule. We all now that
> the ground state is a triplet (a di-radical). So the calculation will
> be spin-polarized:
>
>  occupations = 'fixed'
>  nspin = 2
>  multiplicity = 3   (multiplicity = 2S+1)
>
> Since there are 12 valence electrons, this will place 7 electrons in
> the spin up channel and 5 electrons in the spin down channel.
>
> Davide
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From subhra at iitg.ernet.in  Fri Feb  9 12:21:20 2007
From: subhra at iitg.ernet.in (Subhradip Ghosh)
Date: Fri, 9 Feb 2007 16:51:20 +0530 (IST)
Subject: [Pw_forum] [Fwd: paramagnetic structure]
In-Reply-To: <45CC53FB.7010502@sissa.it>
References: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>   
    <45CC3ADD.9080705@sissa.it>
    <41621.202.141.81.5.1171013589.squirrel@webmail.iitg.ernet.in>
    <45CC53FB.7010502@sissa.it>
Message-ID: <33776.172.16.48.18.1171020080.squirrel@webmail.iitg.ernet.in>

Dear Davide,

All I wanted to know is the following thing: How does espresso capture the
randomness in local moments in paramagnetic phase?

Subhradip



> Subhradip Ghosh wrote:
>> Dear Davide,
>>
>> Thanks for the reply.
>> I guess I understand that a calculation can be only 'non-spin-pol' or
>> 'spin-pol'(not PM,FM,AFM etc.) . But, don't we use phrases like these
>> during discussions? Atleast, I have been in discussions where people say
>> 'PM calcs or FM calcs' which nobody interprets in the literal sense!
> Dear Subhradip,
>      still I don't understand the difference between a "paramagnetic
> calculation" or a "ferromagnetic calculation". Do you mean that in one
> case the total spin magnetization is zero and in the other case it
> is different from zero?
> Take for instance the oxygen molecule. Would you perform a "paramagnetic"
> calculation or a "ferromagnetic" one? and for bulk iron instead?
>
>> Nevertheless, let me be more specific.
>> How does espresso simulate a paramagnetic state  for a system having
>> unpaired spins ( a system which does not have closed shells).
> Take again the simplest case of the oxygen molecule. We all now that
> the ground state is a triplet (a di-radical). So the calculation will
> be spin-polarized:
>
>    occupations = 'fixed'
>    nspin = 2
>    multiplicity = 3   (multiplicity = 2S+1)
>
> Since there are 12 valence electrons, this will place 7 electrons in
> the spin up channel and 5 electrons in the spin down channel.
>
> Davide
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


************************************************************************
              Dr. Subhradip Ghosh
              Assistant Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
                      +91 361 2584717(R)
                Fax:  +91 361 2582749 (Physics)
                      +91 361 2690762 (General)
************************************************************************




-----------------------------------------------------------------------------------
This email was sent from IIT Guwahati Webmail. If you are not  the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.
http://www.iitg.ernet.in


From ceresoli at sissa.it  Fri Feb  9 12:34:05 2007
From: ceresoli at sissa.it (Davide Ceresoli)
Date: Fri, 09 Feb 2007 12:34:05 +0100
Subject: [Pw_forum] [Fwd: paramagnetic structure]
In-Reply-To: <33776.172.16.48.18.1171020080.squirrel@webmail.iitg.ernet.in>
References: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>       <45CC3ADD.9080705@sissa.it>    <41621.202.141.81.5.1171013589.squirrel@webmail.iitg.ernet.in>    <45CC53FB.7010502@sissa.it> <33776.172.16.48.18.1171020080.squirrel@webmail.iitg.ernet.in>
Message-ID: <45CC5C2D.900@sissa.it>

Subhradip Ghosh wrote:
> Dear Davide,
> 
> All I wanted to know is the following thing: How does espresso capture the
> randomness in local moments in paramagnetic phase?

Ah, that's a different story! that's the right question!

All calculations are zero temperature and they are like a snapshot of the
system, with all spin frozen.

At any finite T there will be spin excitation (magnons). In the past
Baroni and Gebauer computed the magnon dispersion in a metal. The role
of temperature is to destroy the magnetic order (FM and AFM) and
above a transition temperature (T_Curie for FM and T_Neel for AFM) the
system will behave as a paramagnet.
This is not straightforward to do with a single ground state calculation.



From subhra at iitg.ernet.in  Fri Feb  9 12:40:26 2007
From: subhra at iitg.ernet.in (Subhradip Ghosh)
Date: Fri, 9 Feb 2007 17:10:26 +0530 (IST)
Subject: [Pw_forum] [Fwd: paramagnetic structure]
In-Reply-To: <45CC5C2D.900@sissa.it>
References: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>   
       <45CC3ADD.9080705@sissa.it>   
    <41621.202.141.81.5.1171013589.squirrel@webmail.iitg.ernet.in>   
    <45CC53FB.7010502@sissa.it>
    <33776.172.16.48.18.1171020080.squirrel@webmail.iitg.ernet.in>
    <45CC5C2D.900@sissa.it>
Message-ID: <34044.172.16.48.18.1171021226.squirrel@webmail.iitg.ernet.in>

Thanks Davide. Therefore, looks like there is no simple way to simulate PM
phase with espresso. My question originated from the fact that in KKR
based calculations people do simulate the PM phase by the so called
'disordered local moment' model. I wanted to know if something similar has
been done within espresso.

Regards,

Subhradip



> Subhradip Ghosh wrote:
>> Dear Davide,
>>
>> All I wanted to know is the following thing: How does espresso capture
>> the
>> randomness in local moments in paramagnetic phase?
>
> Ah, that's a different story! that's the right question!
>
> All calculations are zero temperature and they are like a snapshot of the
> system, with all spin frozen.
>
> At any finite T there will be spin excitation (magnons). In the past
> Baroni and Gebauer computed the magnon dispersion in a metal. The role
> of temperature is to destroy the magnetic order (FM and AFM) and
> above a transition temperature (T_Curie for FM and T_Neel for AFM) the
> system will behave as a paramagnet.
> This is not straightforward to do with a single ground state calculation.
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


************************************************************************
              Dr. Subhradip Ghosh
              Assistant Professor
              Department of Physics
            Indian Institute of Technology
               Guwahati,Assam-781039
                    India
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
                      +91 361 2584717(R)
                Fax:  +91 361 2582749 (Physics)
                      +91 361 2690762 (General)
************************************************************************




-----------------------------------------------------------------------------------
This email was sent from IIT Guwahati Webmail. If you are not  the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.
http://www.iitg.ernet.in


From wierzbom at ts.infn.it  Fri Feb  9 13:04:50 2007
From: wierzbom at ts.infn.it (Malgorzata Wierzbowska)
Date: Fri, 9 Feb 2007 13:04:50 +0100 (CET)
Subject: [Pw_forum] Lambda of the el-ph interaction
In-Reply-To: <554574.79461.qm@web73004.mail.tp2.yahoo.com>
References: <554574.79461.qm@web73004.mail.tp2.yahoo.com>
Message-ID: <Pine.LNX.4.61.0702091255480.2188@dawn.ts.infn.it>

On Thu, 8 Feb 2007, [big5] ? ?? wrote:

> Dear members,
> How small of Lambda of the el-ph interaction that we
> can say it is weak-coupling  which not suit for
> strong-coupled McMillan transition Tc formula ?   Is
> Lambda < 0.2 ?
>

    Hi Max,
    The McMillan formula gives the best possible approximation to Tc
    when the Debye frequency is close to the frequency of
    the maximum of the Eliashberg function.
    If you know the s2F function it is better to use Allen and Dynes
    formula or modified Allen and Dynes formula (if lambda >> 1)
    See PRB vol 12, 905 (1975).
    Recent, the best in my opinion, for Tc is:
    Oliveira, Gross and Kohn PRL vol 60, 2430 (1988) and later development,
    you can find it in psi_k network in highlights:
    http://psi-k.dl.ac.uk/index.html?highlights (DFT for superconductors).

    Gosia


> Best Regards
> max
>
>
> ___________________________________________________
> ??????? ? ????????????????
> http://messenger.yahoo.com.tw/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From degironc at sissa.it  Fri Feb  9 13:43:51 2007
From: degironc at sissa.it (degironc)
Date: Fri, 09 Feb 2007 13:43:51 +0100
Subject: [Pw_forum] [Fwd: paramagnetic structure]
In-Reply-To: <34044.172.16.48.18.1171021226.squirrel@webmail.iitg.ernet.in>
References: <36293.172.16.48.18.1170936172.squirrel@webmail.iitg.ernet.in>          <45CC3ADD.9080705@sissa.it>       <41621.202.141.81.5.1171013589.squirrel@webmail.iitg.ernet.in>       <45CC53FB.7010502@sissa.it>    <33776.172.16.48.18.1171020080.squirrel@webmail.iitg.ernet.in>    <45CC5C2D.900@sissa.it> <34044.172.16.48.18.1171021226.squirrel@webmail.iitg.ernet.in>
Message-ID: <45CC6C87.9030106@sissa.it>

Dear  Subhradip Ghosh,

This is the problem of describing a disordered system (magnet,  alloy, 
... ) using a periodic system.
A classical way is to assume a model, Ising or more refined one like in 
the cluster expansion idea
[De Fontaine in Solid State Phys vol 51,  Phys. Rev. B 36, 4163-4185 
(1987) or any of the yearly
encyclicals by Alex Zunger on the subject]  calculate a few 
configurations that allow you to extract
interaction parameters defining the model and solve the model. This 
provides you with the phase
diagram of your system, thus much more than just a single total energy.

If you wish to simulate the disordered state the Special Quasi-random 
Stractures (SQS) idea is a
rather clever one [ Phys. Rev. Lett. 65, 353 (1990) and Phys. Rev. B 42, 
9622  (1990)].

One important point in favour of supercell calculations (whether used to 
extract model parameters or
directly in SQS) vs KKR or LMTO CPA-like calculations is that they take 
into accounts the relaxation
around atoms in a proper way, which is usually not the case for KKR or 
LMTO CPA-like calculatons.

Notice that if coupling with lattice relaxation is important then the 
interatomic interaction constants can
be very long ranged [Phys. Rev. Lett.  66, 2116 (1991),  Phys. Rev. 
Lett. 72, 4001 (1994)].

Hope this helps,

  stefano

Subhradip Ghosh wrote:

>Thanks Davide. Therefore, looks like there is no simple way to simulate PM
>phase with espresso. My question originated from the fact that in KKR
>based calculations people do simulate the PM phase by the so called
>'disordered local moment' model. I wanted to know if something similar has
>been done within espresso.
>
>Regards,
>
>Subhradip
>
>
>
>  
>
>>Subhradip Ghosh wrote:
>>    
>>
>>>Dear Davide,
>>>
>>>All I wanted to know is the following thing: How does espresso capture
>>>the
>>>randomness in local moments in paramagnetic phase?
>>>      
>>>
>>Ah, that's a different story! that's the right question!
>>
>>All calculations are zero temperature and they are like a snapshot of the
>>system, with all spin frozen.
>>
>>At any finite T there will be spin excitation (magnons). In the past
>>Baroni and Gebauer computed the magnon dispersion in a metal. The role
>>of temperature is to destroy the magnetic order (FM and AFM) and
>>above a transition temperature (T_Curie for FM and T_Neel for AFM) the
>>system will behave as a paramagnet.
>>This is not straightforward to do with a single ground state calculation.
>>
>>_______________________________________________
>>Pw_forum mailing list
>>Pw_forum at pwscf.org
>>http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>    
>>
>
>
>************************************************************************
>              Dr. Subhradip Ghosh
>              Assistant Professor
>              Department of Physics
>            Indian Institute of Technology
>               Guwahati,Assam-781039
>                    India
>               E-mail:subhra at iitg.ernet.in
>               Phone: +91 361 2582717(O)
>                      +91 361 2584717(R)
>                Fax:  +91 361 2582749 (Physics)
>                      +91 361 2690762 (General)
>************************************************************************
>
>
>
>
>-----------------------------------------------------------------------------------
>This email was sent from IIT Guwahati Webmail. If you are not  the intended recipient, please contact the sender by email and delete all copies; your cooperation in this regard is appreciated.
>http://www.iitg.ernet.in
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>



From amos at errno.com  Fri Feb  9 18:59:56 2007
From: amos at errno.com (Amos Leffler)
Date: Fri, 09 Feb 2007 09:59:56 -0800
Subject: [Pw_forum] Setup problems with espresso-3.2 
In-Reply-To: <45CC37F1.1000606@sissa.it>
References: <45CB5BAF.4090203@errno.com> <45CC37F1.1000606@sissa.it>
Message-ID: <45CCB69C.2040300@errno.com>

Dear Davide,
       First of all thanks for your suggestion.  It worked!  I will 
follow your suggestion and
address my e-mails to everyone.  I wonder if this problem and solution 
should be added to the user problems.
                                                                         
                     Amos Leffler

Davide Ceresoli wrote:

> Amos Leffler wrote:
>
>> Dear Prof. Giannozzi,
>
> Actually you can address your question to everyone in the list.
> I think I'm able to answer your question.
>
>>         When I used "make all"  the compilation used "g95" even 
>> though it was not mentioned.  It gave two errors as follows:
>>
>> bp_radin.f: undefined reference to `s_wsle'
>> libpw.a(bp_radin.o)(.text+0x181):bp_radin.f: undefined reference to 
>> `do_lio'
>> libpw.a(bp_radin.o)(.text+0x189):bp_radin.f: undefined reference to 
>> `e_wsle'
>
>
> 'do_lio' and 'e_wsle' belong to the runtime support library of g77,
> not g95. Most likerly, on your system, g95 was detected and used only for
> compiling f90 sources. g77 was used to compile bp_radin.f and bp_ylm_q.f
> g77 and g95 cannot be used together because they rely on different
> runtime support libraries.
>
> The correct command line in your case must start with:
> ./configure F77=g95 F90=g95 etc...
>
> Davide
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



From baroni at sissa.it  Sun Feb 11 09:03:30 2007
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 11 Feb 2007 09:03:30 +0100
Subject: [Pw_forum] Re: About espresso on Mac with x86
In-Reply-To: <1170868143.5163.2.camel@macondo>
References: <1170868143.5163.2.camel@macondo>
Message-ID: <796DCE0E-80D5-4EDC-BC36-A60E5A90C3D0@sissa.it>

Hi Carlos:

I have not found any posts of yours in the forum.
I think it does. I do not see any reasons why it shouldn't.
If you have trouble installing espresso on mac os x, please report to  
the mailing list.

Cheers
Stefano

On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote:

> Hello, I've been trying to compile espresso, and I've sent emails  
> to the
> list but I haven't received any answer yet, just wanted to ask you if
> you know if it will compile well eventually on the mac with macos X  
> with
> intel processors and fortran and c compilers from Intel.
>
> Thank you very much.
> Carlos L?pez

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



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From wierzbom at ts.infn.it  Sun Feb 11 12:00:29 2007
From: wierzbom at ts.infn.it (Malgorzata Wierzbowska)
Date: Sun, 11 Feb 2007 12:00:29 +0100 (CET)
Subject: [Pw_forum] Re: About espresso on Mac with x86
In-Reply-To: <796DCE0E-80D5-4EDC-BC36-A60E5A90C3D0@sissa.it>
References: <1170868143.5163.2.camel@macondo> <796DCE0E-80D5-4EDC-BC36-A60E5A90C3D0@sissa.it>
Message-ID: <Pine.LNX.4.61.0702111153510.9334@dawn.ts.infn.it>

On Sun, 11 Feb 2007, Stefano Baroni wrote:

  Hi Carlos, Stefano and PW-users,
  I also have doubts about pw-forum.
  Last days (or even weeks) strange e-mail things happened
  to me and I suspect that:
  1) either I have a hucker on my account and he/she is "interested"
     in pw-forum or is a member of pw-forum community
  2) and/or one person makes stupid jokes and writes on pw-forum as
     many people from the accounts generated by gmail and/or yahoo.

  My suspicion is based on the fact that after I answered some
  questions on pw-forum a few people wrote directly to me, and
  at the end one of them knew what I am writing directly to the others
  -- normally this is impossible!

  Before Christmas I realized that I had a hucker on my SISSA account
  (in Trieste, Italy). I did not use this account for a long time -
  and I even did not know how to do this -  but the administrator
  adviced me to keep there a forward to my recent account (for some
  publishing/journal reasons).
  One day I got a message from authomatic  "Mail.delivery.service"
  that the mail which I send (in fact I did not send it) from
  wierzbom at sissa.it was not delivered to some strange address which
  I don't know (it was some love_something).
  After that I asked sissa administrators to close this account.

  I suspect that I have a hucker on this account and that
  this hucker writes as amit76.india at gmail.com and/or that
  this person (Amit Kumar) makes "jokes" writing AT LEAST AS:
  amit76.india at gmail.com and  jiaanyan at gmail.com

  Now, I understand, and strongly support, the request of
  Prof. Nicola Marzari that everybody writing on pw-forum should give
  the REAL NAME and the REAL ADDRESS.

  Best regards to all serious people,

  Malgorzata Wierzbowska
  postdoc at Trieste University, Italy
  (on pw-forum Gosia/wierzbom at ts.infn.it)




> Hi Carlos:
>
> I have not found any posts of yours in the forum.
> I think it does. I do not see any reasons why it shouldn't.
> If you have trouble installing espresso on mac os x, please report to the 
> mailing list.
>
> Cheers
> Stefano
>
> On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote:
>
>> Hello, I've been trying to compile espresso, and I've sent emails to the
>> list but I haven't received any answer yet, just wanted to ask you if
>> you know if it will compile well eventually on the mac with macos X with
>> intel processors and fortran and c compilers from Intel.
>> 
>> Thank you very much.
>> Carlos L?pez
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>

From baroni at sissa.it  Sun Feb 11 12:45:28 2007
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 11 Feb 2007 12:45:28 +0100
Subject: [Pw_forum] nicknames and personal identity in this mailing list
Message-ID: <216F3481-32DB-4196-BC04-E859F10778E1@sissa.it>

A proposal for a shared netiquette on this mailing list

Dear All,

a few times in the past, the question has been raised as to whether  
nicknames and hidden personal identities should be allowed in this  
mailing list. I would like to elaborate a little bit on this point,  
in the hope to arrive at a shared netiquette.

Revealing one's own identity should be considered as a sign of  
politeness and fairness to the other list members. I think it would  
be wrong to enforce this policy, but I also believe that each of us  
should make a serious effort to understand that it is far more  
pleasant to talk and to write to a human being with a name and an  
address, rather than to a virtual science-pal of whom one ignores  
everything but the nickname. This would also enhance mutual  
understanding and reinforce the feeling of this forum as a community.  
This being said, I think that we should all respect those who, for  
one reason or the other, prefer to stay anonymous: they will continue  
to receive the same attention (or lack thereof ;-) as the other  
"named" members.

Personal e-mails among list members, though, deserve a particular and  
different attention. As one of the promoters of this mailing list, I  
feel the responsability of making e-mail addresses of its list  
members publicly available. I think that revealing one's own identity  
should be considered as mandatory when addressing in private to  
another list member. Particularly so, when the identity of the  
addressee is publicly know. If the idenity of the addressee is  
publicly known, hiding one's own identity in a private correspondence  
is like placing an anonymous telephone call. You will all agree that  
this is not a practice to be encouraged.

In conclusion: I do appreciate knowing the identity of my  
correspondents, but I do not mind answering anonymous ("nicknamed")  
requests on the mailing list. Anonymity in the private correspondence  
among list members should instead be strongly discouraged, although,  
of course, we cannot make anything to forbid it.

Many thanks for your patient reading of my thoughts.

Stefano Baroni
Professor of Physics
Scuola Internazionale Superiore di Studi Avanzati
Trieste

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



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From marcel at physik.tu-berlin.de  Sun Feb 11 17:30:25 2007
From: marcel at physik.tu-berlin.de (Marcel Mohr)
Date: Sun, 11 Feb 2007 17:30:25 +0100 (CET)
Subject: [Pw_forum] phonon calculation with ultrasoft potentials
In-Reply-To: <216F3481-32DB-4196-BC04-E859F10778E1@sissa.it>
References: <216F3481-32DB-4196-BC04-E859F10778E1@sissa.it>
Message-ID: <20070211161821.P56655@rosa.physik-pool.TU-Berlin.DE>

Dear espresso-users,

I am calculating wurtzite CdSe with the PBE Vanderbilt pseudos provided by 
the pwscf page. Lattice constant is very good. I am using a cutoff of 50 
Ry, (that is even far beyond convergence).
When I try to calculate phonon frequencies, I obtain acoustic phonon at 30 
and 90 cm^-1. And the higehst optical phonon is twice as it should be.

This is my ph.x input file
  &inputph
   tr2_ph=1.0d-14,
   prefix='cdse',
   epsil=.true.,
   amass(1)=112.4,
   amass(2)=78.96,
   fildyn='cdse.dynG',
  /
0.0 0.0 0.0

Maybe the electric field has to be included in the calculation, 
but I do not know how.

Best Regards

Marcel Mohr



From akohlmey at cmm.chem.upenn.edu  Sun Feb 11 19:02:51 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sun, 11 Feb 2007 13:02:51 -0500 (EST)
Subject: [Pw_forum] Re: About espresso on Mac with x86
In-Reply-To: <796DCE0E-80D5-4EDC-BC36-A60E5A90C3D0@sissa.it>
Message-ID: <Pine.LNX.4.44.0702111255400.13719-100000@localhost.localdomain>

On Sun, 11 Feb 2007, Stefano Baroni wrote:

SB> Hi Carlos:
SB> 
SB> I have not found any posts of yours in the forum.

carlos,

you have to be subscribed to the mailing list to be able to
post and you have to post with the _identical_ e-mail address 
that you are subscribed with (you may have to explicitely configure
this in your mail program). if you have to or want to use multiple 
addresses, you can try to subscribe multiple times and then disable
delivery to all but one of the addresses (not elegant, but it works).

SB> I think it does. I do not see any reasons why it shouldn't.
SB> If you have trouble installing espresso on mac os x, please report to  
SB> the mailing list.
SB> 
SB> Cheers
SB> Stefano
SB> 
SB> On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote:
SB> 
SB> > Hello, I've been trying to compile espresso, and I've sent emails  
SB> > to the
SB> > list but I haven't received any answer yet, just wanted to ask you if
SB> > you know if it will compile well eventually on the mac with macos X  
SB> > with
SB> > intel processors and fortran and c compilers from Intel.

it has been done before. if i remember correctly, the topic has 
come up a couple of times before. please check out the mailing list 
archives. thanks.

ciao,
   axel.


SB> >
SB> > Thank you very much.
SB> > Carlos L?pez
SB> 
SB> ---
SB> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
SB> Trieste
SB> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
SB> 
SB> Please, if possible, don't  send me MS Word or PowerPoint attachments
SB> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
SB> 
SB> 
SB> 
SB> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From akohlmey at cmm.chem.upenn.edu  Sun Feb 11 19:40:32 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sun, 11 Feb 2007 13:40:32 -0500 (EST)
Subject: [Pw_forum] Re: About espresso on Mac with x86
In-Reply-To: <Pine.LNX.4.61.0702111153510.9334@dawn.ts.infn.it>
Message-ID: <Pine.LNX.4.44.0702111303170.13719-100000@localhost.localdomain>

On Sun, 11 Feb 2007, Malgorzata Wierzbowska wrote:


dear gosia,

[...]

MW>   I suspect that I have a hucker on this account and that
MW>   this hucker writes as amit76.india at gmail.com and/or that
MW>   this person (Amit Kumar) makes "jokes" writing AT LEAST AS:
MW>   amit76.india at gmail.com and  jiaanyan at gmail.com

sorry, i don't think that this was a hacker targetting you
directly but a 'smart' trojan software trying to infect your
machines. many programs that send out spam and viruses/trojan
are trying hard to bypass all kinds of spam filters and 
security measures and try hard to make you 'look' at something
or click on something to achieve their purposes.

a simple measure to bypass (elementary) spam filters is to
use addresses that are known to a user. e.g. a spammer 'harvests'
addresses from a mailing list archive and then sends mails
to subscribers looking as if they were sent from another
subscriber of that mailing list. 'known people' are usually
on a so-called whitelist and mails from them are not subjected
to spam filtering. -> spammer 1, user 0
solution: use a smarter spam filter that combines multiple
analysis methods and don't rely on simple heuristics or
whitelists in you mail program. the downside, you need quite
a long time and have to 'train' your spam filter well (i.e.
you need to receive a lot of spam and non-spam mails). 
to give you a number: i receive usually between 
50 and 100 (valid) mails each day and about twice as much spam.
after about half a year of training spamassassin, only 10%
of the incoming spam is presorted into the 'maybe spam'
folder (based on its spam score) the rest scores so high
that it is filed to /dev/null directly. ...and in the 
'maybe spam' i have so far found 3 false positives (non-spam
flagged as spam) which corresponds to roughly 0.1%.
-> spammer 1, user 1000. ;-)

onward to the mail not delivered message. this is another
trick, usually used by virusses/trojans to infect your machine.
they create an e-mail to an address that does not exist,
use your email address as sender and go via a mailserver 
that employs a 'store-and-forward' strategy (i.e. most incoming
mail servers at larger institutions or companies). now the 
mail protocol (SMTP) stipulates that a sender has to be
notified of non-deliverable mail. if you can send e-mail
directly to a machine, this will happen during the sending,
however with an incoming mail relay server, the mail is
first accepted assuming it is valid and then later the
mail server finds it to be not deliverable and then the
protocol demands that the mail is returned to the sender.
since your address was given as sending address the returned
mail goes to you and not the original sender. since it contains
no direct information about the contents (i.e. you cannot tell
if it is due to you mistyping an address) you open it
click on the contents and - bingo - your machine is infected
and most likely integrated into a 'botnet' to send spam
or do other nasty stuff. you can also receive 'bounce'
mails that are completely fake (i.e. send out like regular
spam).

sadly, there is little what you can do about this, since you 
may have to use the very same method to send out your own 
mails (and 'fake' your sending address, since your ip-number
may be temporary, or you want to send mail from a generic
address that does not correspond to an account on a machine.).

text mode or webmail clients are usually a lower risk since
they usually do not download separate or inline attachments 
without asking, and of course turning on display of the full
mail headers (and understand what they mean) can help to 
identify this kind of junk. most of these mails are 'html enhanced',
since html formatting makes it easier to hide the 'bad'
parts of the mail. the only way to securely identify who
sends you an e-mail is to use PGP signatures or something
else (but that is too inconvenient for most and impossible
from some).

hope that clears up some matters.

ciao,
  axel

p.s.: sending mails with non-ascii characters and html-only
formatting raises spam scoring immensely. so if you wonder
why people do not respond to your mails, it may be that your
mails get flagged (and discarded) as spam on a not so well
trained spam filter...


MW>   Now, I understand, and strongly support, the request of
MW>   Prof. Nicola Marzari that everybody writing on pw-forum should give
MW>   the REAL NAME and the REAL ADDRESS.
MW> 
MW>   Best regards to all serious people,
MW> 
MW>   Malgorzata Wierzbowska
MW>   postdoc at Trieste University, Italy
MW>   (on pw-forum Gosia/wierzbom at ts.infn.it)

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From eyvaz_isaev at yahoo.com  Mon Feb 12 00:14:48 2007
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 11 Feb 2007 15:14:48 -0800 (PST)
Subject: [Pw_forum] QHA code, update your version
Message-ID: <162484.64473.qm@web60318.mail.yahoo.com>

Dear users,

Thanks Wen Yu  a bug in the QHA code was found (it was due to copy and paste option, and I did not 
see this error). All users are welcomed to update the QHA code.

Bests,
Eyvaz.

----- Original Message ----
From: Stefano Baroni <baroni at sissa.it>
To: natorro at fisica.unam.mx
Cc: pw_forum at pwscf.org
Sent: Sunday, February 11, 2007 11:03:30 AM
Subject: [Pw_forum] Re: About espresso on Mac with x86

Hi Carlos:

I have not found any posts of yours in the forum.
I think it does. I do not see any reasons why it shouldn't.
If you have trouble installing espresso on mac os x, please report to the mailing list.


Cheers
Stefano

On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote:

Hello, I've been trying to compile espresso, and I've sent emails to the
list but I haven't received any answer yet, just wanted to ask you if
you know if it will compile well eventually on the mac with macos X with
intel processors and fortran and c compilers from Intel.


Thank you very much.
Carlos L?pez
 

 ---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)


Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



 








 
____________________________________________________________________________________
Need a quick answer? Get one in minutes from people who know.
Ask your question on www.Answers.yahoo.com
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From giannozz at nest.sns.it  Mon Feb 12 10:35:36 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 12 Feb 2007 10:35:36 +0100
Subject: [Pw_forum] Setup problems with espresso-3.2 
In-Reply-To: <45CCB69C.2040300@errno.com>
References: <45CB5BAF.4090203@errno.com> <45CC37F1.1000606@sissa.it> <45CCB69C.2040300@errno.com>
Message-ID: <EDA32090-9146-471B-BC66-B6A977690F27@nest.sns.it>

On Feb 9, 2007, at 18:59 , Amos Leffler wrote:

> I wonder if this problem and solution should be added to the user  
> problems.

the solution will be included in the next version.

P.
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From lawrence_lee_lee at yahoo.com.hk  Mon Feb 12 10:40:21 2007
From: lawrence_lee_lee at yahoo.com.hk (Lawrence Lee)
Date: Mon, 12 Feb 2007 17:40:21 +0800 (CST)
Subject: [Pw_forum] Output and parallelization problem in pw.x
Message-ID: <710110.9571.qm@web54502.mail.yahoo.com>

Dear all,

I have serveral problems about pw.x.

The performance of pw.x running in parallel under inter-node, is unreasonbly poor (about 25%). Later, I type sar to check, and find that something called "contextswitch" appears very frequently. But when pw.x is run under intra-node process, the problem did not occur and the performance become very good (>90%).  I think that "contextswitch" cause the problem. But why did it occur and how to fix the problem?

The second problem is about output file of pw.x. I want to get the stress tensor of each step of a pw.x (not cp.x) molecular dynamic run. I know that they exist in the standard output file. But the format is very inconvenient for further proccessing. Do anyone know is there any flag which can be specified to output a file of stress?

Thanks a lot!

Lawrence

 _______________________________________
 YM - ????
 ???????????????????????????????????????????
 http://messenger.yahoo.com.hk
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From degironc at sissa.it  Mon Feb 12 10:51:40 2007
From: degironc at sissa.it (degironc)
Date: Mon, 12 Feb 2007 10:51:40 +0100
Subject: [Pw_forum] Output and parallelization problem in pw.x
In-Reply-To: <710110.9571.qm@web54502.mail.yahoo.com>
References: <710110.9571.qm@web54502.mail.yahoo.com>
Message-ID: <45D038AC.6010204@sissa.it>

Lawrence Lee wrote:

> The second problem is about output file of pw.x. I want to get the
> stress tensor of each step of a pw.x (not cp.x) molecular dynamic run.
> I know that they exist in the standard output file. But the format is
> very inconvenient for further proccessing. Do anyone know is there any
> flag which can be specified to output a file of stress?
>
grep -e "P=" --after 3 pw-vc.out

hope it helps
stefano



From giannozz at nest.sns.it  Mon Feb 12 11:21:28 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 12 Feb 2007 11:21:28 +0100
Subject: [Pw_forum] Output and parallelization problem in pw.x
In-Reply-To: <710110.9571.qm@web54502.mail.yahoo.com>
References: <710110.9571.qm@web54502.mail.yahoo.com>
Message-ID: <9077A14E-19F6-4427-9B0F-1C831DF8BDA1@nest.sns.it>

On Feb 12, 2007, at 10:40 , Lawrence Lee wrote:

> The performance of pw.x running in parallel under inter-node,
> is unreasonably poor (about 25%).

it is a well-known problem of Intel motherboards. See for instance:
http://www.democritos.it/pipermail/pw_forum/2006-December/005540.html

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From chen_shao_hua197 at yahoo.com.tw  Mon Feb 12 13:20:48 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Mon, 12 Feb 2007 20:20:48 +0800 (CST)
Subject: [Pw_forum] problem on "vc-relax" issue
Message-ID: <118086.32146.qm@web73008.mail.tp2.yahoo.com>

Dear members,
I got a little problem on "vc-relax" issue.This is
part of input file below:

 &CONTROL
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir =
'/home/max/espresso-3.0/tmp/' ,
                  pseudo_dir =
'/home/max/espresso-3.0/pseudo/' ,
                      prefix = 'sc0.001' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
            ibrav = 0, celldm(1) =6.62,
          nat = 4,  ntyp = 2, ecutwfc = 64.0,
          occupations='smearing',
smearing='gaussian',degauss=0.01
 /
 &ELECTRONS
                    conv_thr = 1.0d-8 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
             diagonalization = 'cg' ,
 /
&CELL
 cell_dynamics      = "damp-w",
/
&IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/
CELL_PARAMETERS {hexagonal}
   1.000000000   0.000000000   0.000000000
  -0.500000000   0.866025404   0.000000000
   0.000000000   0.000000000   1.609000000 


But output file showed that:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  read_namelists  : error #         1
      reading namelist cell

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

So what I missing setup (necessary) in namelist cell
?(I had try several settings but got the same error
message above) 

max




___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/


From degironc at sissa.it  Mon Feb 12 13:35:40 2007
From: degironc at sissa.it (degironc)
Date: Mon, 12 Feb 2007 13:35:40 +0100
Subject: [Pw_forum] problem on "vc-relax" issue
In-Reply-To: <118086.32146.qm@web73008.mail.tp2.yahoo.com>
References: <118086.32146.qm@web73008.mail.tp2.yahoo.com>
Message-ID: <45D05F1C.6030904@sissa.it>

the namelists are read in a specific order: &ions must come before &cell
stefano

? ?? wrote:

>Dear members,
>I got a little problem on "vc-relax" issue.This is
>part of input file below:
>
> &CONTROL
>                 calculation = 'vc-relax' ,
>                restart_mode = 'from_scratch' ,
>                      outdir =
>'/home/max/espresso-3.0/tmp/' ,
>                  pseudo_dir =
>'/home/max/espresso-3.0/pseudo/' ,
>                      prefix = 'sc0.001' ,
>                     tstress = .true. ,
>                     tprnfor = .true. ,
> /
> &SYSTEM
>            ibrav = 0, celldm(1) =6.62,
>          nat = 4,  ntyp = 2, ecutwfc = 64.0,
>          occupations='smearing',
>smearing='gaussian',degauss=0.01
> /
> &ELECTRONS
>                    conv_thr = 1.0d-8 ,
>                 mixing_mode = 'plain' ,
>                 mixing_beta = 0.7 ,
>             diagonalization = 'cg' ,
> /
>&CELL
> cell_dynamics      = "damp-w",
>/
>&IONS
>  pot_extrapolation = "second_order",
>  wfc_extrapolation = "second_order",
>/
>CELL_PARAMETERS {hexagonal}
>   1.000000000   0.000000000   0.000000000
>  -0.500000000   0.866025404   0.000000000
>   0.000000000   0.000000000   1.609000000 
>
>
>But output file showed that:
>
>
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from  read_namelists  : error #         1
>      reading namelist cell
>
>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>So what I missing setup (necessary) in namelist cell
>?(I had try several settings but got the same error
>message above) 
>
>max
>
>
>
>
>___________________________________________________ 
> ??????? ? ???????????????? 
> http://messenger.yahoo.com.tw/
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>



From naivebamboo at hotmail.com  Mon Feb 12 17:28:16 2007
From: naivebamboo at hotmail.com (naivebamboo Huang)
Date: Mon, 12 Feb 2007 11:28:16 -0500
Subject: [Pw_forum] How to get atomic partial charge for MD
Message-ID: <BAY101-F18418D5E6166F7E75BEA3CB6910@phx.gbl>

Dear pwscf users,
          I am trying to get effective atomic charges of Bi2Te3  and apply 
them in my molecular dynamics simulation. Does any one know how to get this? 
I recognize that the definition of partial charge is arbitrary since the 
boundary of electron density is not distinct. I would like to know which 
kinds of partial charge can be obtained in PWSCF except Born charge. I was 
told that the charges derived from effective electrostatic potential (ESP) 
might be the most appropriate for MD calculation. I don't if I could get the 
effective electrostatic potential since ESP normally is obtained in Wan der 
Waals regimes, which may be not applicable for crystals.
      Any help will be greatly appreciated.

Thanks very much

Baoling Huang

_________________________________________________________________
Laugh, share and connect with Windows Live Messenger 
http://clk.atdmt.com/MSN/go/msnnkwme0020000001msn/direct/01/?href=http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=hmtagline



From matteo at umn.edu  Mon Feb 12 17:20:52 2007
From: matteo at umn.edu (Matteo Cococcioni)
Date: 12 Feb 2007 10:20:52 -0600
Subject: [Pw_forum] Re: About espresso on Mac with x86
In-Reply-To: <796DCE0E-80D5-4EDC-BC36-A60E5A90C3D0@sissa.it>
References: <1170868143.5163.2.camel@macondo> <796DCE0E-80D5-4EDC-BC36-A60E5A90C3D0@sissa.it>
Message-ID: <Prayer.1.0.16.0702121020520.8203@wm1.tc.umn.edu>


Dear Carlos,

few months ago I had succeeded in compiling QE on my mac laptop (intel 
proc, mac os X, intel compilers and mkl libraries) and I attach the 
make.sys I had used to this message. I was using however a now-old version 
of QE (3.1) so you may need some fixing here and there.

Hope this helps. Good luck!

Matteo



On Feb 11 2007, Stefano Baroni wrote:

>Hi Carlos:
>
>I have not found any posts of yours in the forum.
>I think it does. I do not see any reasons why it shouldn't.
>If you have trouble installing espresso on mac os x, please report to  
>the mailing list.
>
>Cheers
>Stefano
>
>On Feb 7, 2007, at 6:09 PM, Carlos L?pez wrote:
>
>> Hello, I've been trying to compile espresso, and I've sent emails  
>> to the
>> list but I haven't received any answer yet, just wanted to ask you if
>> you know if it will compile well eventually on the mac with macos X  
>> with
>> intel processors and fortran and c compilers from Intel.
>>
>> Thank you very much.
>> Carlos L?pez
>
>---
>Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
>Trieste
>[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>
>Please, if possible, don't  send me MS Word or PowerPoint attachments
>Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>

-- 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Matteo Cococcioni
Department of Chemical Engineering and Materials Science
University of Minnesota
151 Amundson Hall
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-------------- next part --------------
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From marzari at MIT.EDU  Tue Feb 13 02:17:13 2007
From: marzari at MIT.EDU (Nicola Marzari)
Date: Mon, 12 Feb 2007 20:17:13 -0500
Subject: [Pw_forum] How to get atomic partial charge for MD
In-Reply-To: <BAY101-F18418D5E6166F7E75BEA3CB6910@phx.gbl>
References: <BAY101-F18418D5E6166F7E75BEA3CB6910@phx.gbl>
Message-ID: <45D11199.3050606@mit.edu>

Dear Baoling,


I do not have much to offer, but you could look at some very recent
(last few weeks) work of Paul Madden (Edinburgh), or some older work
(2003-4) from Celeste Sagui.

			nicola


naivebamboo Huang wrote:
> Dear pwscf users,
>          I am trying to get effective atomic charges of Bi2Te3  and 
> apply them in my molecular dynamics simulation. Does any one know how to 
> get this? I recognize that the definition of partial charge is arbitrary 
> since the boundary of electron density is not distinct. I would like to 
> know which kinds of partial charge can be obtained in PWSCF except Born 
> charge. I was told that the charges derived from effective electrostatic 
> potential (ESP) might be the most appropriate for MD calculation. I 
> don't if I could get the effective electrostatic potential since ESP 
> normally is obtained in Wan der Waals regimes, which may be not 
> applicable for crystals.
>      Any help will be greatly appreciated.
> 
> Thanks very much
> 
> Baoling Huang
> 
> _________________________________________________________________
> Laugh, share and connect with Windows Live Messenger 
> http://clk.atdmt.com/MSN/go/msnnkwme0020000001msn/direct/01/?href=http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=hmtagline 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From konstantin_kudin at yahoo.com  Tue Feb 13 16:03:24 2007
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Tue, 13 Feb 2007 07:03:24 -0800 (PST)
Subject: [Pw_forum] How to get atomic partial charge for MD
In-Reply-To: <BAY101-F18418D5E6166F7E75BEA3CB6910@phx.gbl>
Message-ID: <566554.80550.qm@web57715.mail.re3.yahoo.com>

 By the way, is "naivebamboo" an actual name, or, at least, a nickname
? :-) 

 Anyways, back to the topic, since there is some value in answering
questions that might be of interest to others.

 QE can do Lowdin charges, which is another approximate way to do the
charge partitioning.

 There is an interesting option not currently implemented known as
"Bader Analysis" , so feel free to implement it if you find it might
help :

http://theory.cm.utexas.edu/bader/

 From the description of what this program needs, it might be
relatively easy to work with.

 Kostya


Quote from the above link:
"Many years ago, Richard Bader from McMaster University, developed an
intuitive way of dividing molecules into atoms. His definition of an
atom is based purely on the electronic charge density. Bader uses what
are called zero flux surfaces to divide atoms. A zero flux surface is a
2-D surface on which the charge density is a minimum perpendicular to
the surface. Typically in molecular systems, the charge density reaches
a minimum between atoms and this is a natural place to separate atoms
from each other.

Besides being an intuitive scheme for visualizing atoms in molecules,
Bader's definition is often useful for charge analysis. For example,
the charge enclosed within the Bader volume is a good approximation to
the total electronic charge of an atom. The charge distribution can be
used to determine multipole moments of interacting atoms or molecules.
Bader's analysis has also been used to define the hardness of atoms,
which can be used to quantify the cost of removing charge from an
atom."
 

 
 

--- naivebamboo Huang <naivebamboo at hotmail.com> wrote:

> Dear pwscf users,
>           I am trying to get effective atomic charges of Bi2Te3  and
> apply 
> them in my molecular dynamics simulation. Does any one know how to
> get this? 
> I recognize that the definition of partial charge is arbitrary since
> the 
> boundary of electron density is not distinct. I would like to know
> which 
> kinds of partial charge can be obtained in PWSCF except Born charge.
> I was 
> told that the charges derived from effective electrostatic potential
> (ESP) 
> might be the most appropriate for MD calculation. I don't if I could
> get the 
> effective electrostatic potential since ESP normally is obtained in
> Wan der 
> Waals regimes, which may be not applicable for crystals.
>       Any help will be greatly appreciated.
> 
> Thanks very much
> 
> Baoling Huang
> 
> _________________________________________________________________
> Laugh, share and connect with Windows Live Messenger 
>
http://clk.atdmt.com/MSN/go/msnnkwme0020000001msn/direct/01/?href=http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=hmtagline
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



 
____________________________________________________________________________________
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with the Yahoo! Search movie showtime shortcut.
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From giannozz at nest.sns.it  Tue Feb 13 16:22:09 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 13 Feb 2007 16:22:09 +0100
Subject: [Pw_forum] How to get atomic partial charge for MD
In-Reply-To: <566554.80550.qm@web57715.mail.re3.yahoo.com>
References: <566554.80550.qm@web57715.mail.re3.yahoo.com>
Message-ID: <0CF02525-D8DD-43EE-A2A6-EC732BFCF999@nest.sns.it>

On Feb 13, 2007, at 16:03 , Konstantin Kudin wrote:

>  By the way, is "naivebamboo" an actual name, or, at least,
> a nickname? :-)

or maybe, just the translation of "Baoling" ?

>  Anyways, back to the topic, since there is some value in answering
> questions that might be of interest to others.

or in pointing to previous answers, since this is not the first time
this issue is raised: there are some in the archives of pw_forum,
both for Lowdin/Mulliken charges and for Bader analysis.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From naivebamboo at hotmail.com  Tue Feb 13 21:41:07 2007
From: naivebamboo at hotmail.com (naivebamboo Huang)
Date: Tue, 13 Feb 2007 15:41:07 -0500
Subject: [Pw_forum] How to get atomic partial charge for MD
In-Reply-To: <0CF02525-D8DD-43EE-A2A6-EC732BFCF999@nest.sns.it>
Message-ID: <BAY101-F36343E0B4EE14AFD902D0AB6900@phx.gbl>

Paolo,

   Thanks. I tried the charges produced by Mulliken analysis and found I 
couldn't get correct crystal structure. The resulting electrostatic 
interaction is too strong, comparing with the van der Waals interaction in 
the structure. So I would try bader analysis.

Baoling




>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] How to get atomic partial charge for MD
>Date: Tue, 13 Feb 2007 16:22:09 +0100
>
>
>On Feb 13, 2007, at 16:03 , Konstantin Kudin wrote:
>
>>  By the way, is "naivebamboo" an actual name, or, at least,
>>a nickname? :-)
>
>or maybe, just the translation of "Baoling" ?
>
>>  Anyways, back to the topic, since there is some value in answering
>>questions that might be of interest to others.
>
>or in pointing to previous answers, since this is not the first time
>this issue is raised: there are some in the archives of pw_forum,
>both for Lowdin/Mulliken charges and for Bader analysis.
>
>Paolo
>---
>Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum

_________________________________________________________________
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From naivebamboo at hotmail.com  Tue Feb 13 21:43:58 2007
From: naivebamboo at hotmail.com (naivebamboo Huang)
Date: Tue, 13 Feb 2007 15:43:58 -0500
Subject: [Pw_forum] How to get atomic partial charge for MD
In-Reply-To: <566554.80550.qm@web57715.mail.re3.yahoo.com>
Message-ID: <BAY101-F6E0115A8A08FBD2CF7EDCB6900@phx.gbl>

Dear Kostya,
   Thanks very much. "naivebamboo" is the nickname for my mail and my actual 
name is "Baoling".
I once used the charge produced by Mulliken analysis but could not get 
satisfying structure. I learned that Wien2k provides Bader analysis. So I 
will try bader analysis.

Thanks for your suggestion.

Baoling


>From: Konstantin Kudin <konstantin_kudin at yahoo.com>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] How to get atomic partial charge for MD
>Date: Tue, 13 Feb 2007 07:03:24 -0800 (PST)
>
>  By the way, is "naivebamboo" an actual name, or, at least, a nickname
>? :-)
>
>  Anyways, back to the topic, since there is some value in answering
>questions that might be of interest to others.
>
>  QE can do Lowdin charges, which is another approximate way to do the
>charge partitioning.
>
>  There is an interesting option not currently implemented known as
>"Bader Analysis" , so feel free to implement it if you find it might
>help :
>
>http://theory.cm.utexas.edu/bader/
>
>  From the description of what this program needs, it might be
>relatively easy to work with.
>
>  Kostya
>
>
>Quote from the above link:
>"Many years ago, Richard Bader from McMaster University, developed an
>intuitive way of dividing molecules into atoms. His definition of an
>atom is based purely on the electronic charge density. Bader uses what
>are called zero flux surfaces to divide atoms. A zero flux surface is a
>2-D surface on which the charge density is a minimum perpendicular to
>the surface. Typically in molecular systems, the charge density reaches
>a minimum between atoms and this is a natural place to separate atoms
>from each other.
>
>Besides being an intuitive scheme for visualizing atoms in molecules,
>Bader's definition is often useful for charge analysis. For example,
>the charge enclosed within the Bader volume is a good approximation to
>the total electronic charge of an atom. The charge distribution can be
>used to determine multipole moments of interacting atoms or molecules.
>Bader's analysis has also been used to define the hardness of atoms,
>which can be used to quantify the cost of removing charge from an
>atom."
>
>
>
>
>
>--- naivebamboo Huang <naivebamboo at hotmail.com> wrote:
>
> > Dear pwscf users,
> >           I am trying to get effective atomic charges of Bi2Te3  and
> > apply
> > them in my molecular dynamics simulation. Does any one know how to
> > get this?
> > I recognize that the definition of partial charge is arbitrary since
> > the
> > boundary of electron density is not distinct. I would like to know
> > which
> > kinds of partial charge can be obtained in PWSCF except Born charge.
> > I was
> > told that the charges derived from effective electrostatic potential
> > (ESP)
> > might be the most appropriate for MD calculation. I don't if I could
> > get the
> > effective electrostatic potential since ESP normally is obtained in
> > Wan der
> > Waals regimes, which may be not applicable for crystals.
> >       Any help will be greatly appreciated.
> >
> > Thanks very much
> >
> > Baoling Huang
> >
> > _________________________________________________________________
> > Laugh, share and connect with Windows Live Messenger
> >
>http://clk.atdmt.com/MSN/go/msnnkwme0020000001msn/direct/01/?href=http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=hmtagline
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
>
>____________________________________________________________________________________
>8:00? 8:25? 8:40? Find a flick in no time
>with the Yahoo! Search movie showtime shortcut.
>http://tools.search.yahoo.com/shortcuts/#news
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum

_________________________________________________________________
Turn searches into helpful donations. Make your search count. 
http://click4thecause.live.com/search/charity/default.aspx?source=hmemtagline_donation&FORM=WLMTAG



From w2agz at pacbell.net  Wed Feb 14 07:28:29 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Tue, 13 Feb 2007 22:28:29 -0800
Subject: [Pw_forum] Example07
Message-ID: <000301c75001$59cac9c0$0301a8c0@w2agz>

The README file for example07 contains the rather cryptic remark that, ".the
k-point grids used here are NOT dense enough for a serious calculation!".
Yet the lambda that results ranges from 0.34 - 0.34 depending on broadening
(the experimental value for lambda for Al is approximately 0.44).  Not too
bad.  Increasing 16 16 16 and 8 8 8 to a 32 32 32 and a 16 16 16 MP grid,
respectively, yields lambdas in the range 0.34 - 0.39.  How big do I have to
go?  -Paul

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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From asen at iitk.ac.in  Wed Feb 14 09:28:24 2007
From: asen at iitk.ac.in (A SEN)
Date: Wed, 14 Feb 2007 13:58:24 +0530 (IST)
Subject: [Pw_forum] Bulk chemical potential
Message-ID: <39726.140.109.214.4.1171441704.squirrel@newwebmail.iitk.ac.in>

Dear PWScf users,
                  Could you please suggest me as to how I can calculate
the bulk chemical potential of a solid (say, for
example, to get bulk chemical potential for gold as
-4.401 eV), using the PWScf code? What changes I need to
make in the input file?

Best regards,
Sen



From ALAIN.ALLOUCHE at UP.UNIV-MRS.FR  Wed Feb 14 10:39:05 2007
From: ALAIN.ALLOUCHE at UP.UNIV-MRS.FR (Alain Allouche)
Date: Wed, 14 Feb 2007 10:39:05 +0100
Subject: [Pw_forum] PWscf and highly parallel machines
Message-ID: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR>

I wonder if somebody have the experience of PW codes running on  
highly parallel machines like in those of the DEISA supercomputing  
grid, are the codes like pw.x supporting  such an environment ?
Thanks a lot


From degironc at sissa.it  Wed Feb 14 12:06:13 2007
From: degironc at sissa.it (degironc)
Date: Wed, 14 Feb 2007 12:06:13 +0100
Subject: [Pw_forum] Bulk chemical potential
In-Reply-To: <39726.140.109.214.4.1171441704.squirrel@newwebmail.iitk.ac.in>
References: <39726.140.109.214.4.1171441704.squirrel@newwebmail.iitk.ac.in>
Message-ID: <45D2ED25.2090500@sissa.it>

It depends what is your reference gold reservoir.

If it is the gold atoms in the gas phase the bulk chemical potential of 
a metal is its
coheive energy: the energy needed to extract an atom from the bulk and 
bring it
to infinite distance. Therefore in practice it is the energy difference 
between the
energy per atom in bulk gold and the energy of an isolated gold atom in 
a large
enough cell.
If your reference system is the most stable form of gold (i.e. the bulk) 
its chemical
potential is zero by definition.

stefano

A SEN wrote:

>Dear PWScf users,
>                  Could you please suggest me as to how I can calculate
>the bulk chemical potential of a solid (say, for
>example, to get bulk chemical potential for gold as
>-4.401 eV), using the PWScf code? What changes I need to
>make in the input file?
>
>Best regards,
>Sen
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>



From jhashemifar at gmail.com  Wed Feb 14 15:48:37 2007
From: jhashemifar at gmail.com (Javad hashemifar)
Date: Wed, 14 Feb 2007 15:48:37 +0100
Subject: [Pw_forum] ambiguity in the pw2wannier.f90
Message-ID: <2fb18d9f0702140648s7b1dd3acn548f3cceb25110a2@mail.gmail.com>

Dear developers of Espresso

When we compile the pwscf using pathf95 compiler and acml lapack and
blas libraries one error and one warning occurs.

The error is that the program doe not understand the some of the .dot.
and .times. operators in the bfgs_module.f90  these operators are
defined in the basic_algebra_routines.f90 and are used in the main
routine of the bfgs_module.f90 (USE basic_algebra_routines) but they
are not used in the SUBROUTINE gdiis_step() we found that it is
necessary to add (USE basic_algebra_routines) command to this
subroutine.

The warning is related to the pw2wannier.f90 code in which the
subroutine "find_mp_grid"  is defined without any argument and
parenthesis but it is called with  two argument : CALL
find_mp_grid(kpt_latt,mp_grid(3))
During compilation a warning message appears due this inconsistency.
Could this problem lead to any wrong result during the use of this
code (pw2wannier.f90).

Javad Hashemifar



======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------


From giannozz at nest.sns.it  Wed Feb 14 17:37:40 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 14 Feb 2007 17:37:40 +0100
Subject: [Pw_forum] PWscf and highly parallel machines
In-Reply-To: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR>
References: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR>
Message-ID: <16275FEF-C551-47CD-AB6C-3C645D5A5A1F@nest.sns.it>

On Feb 14, 2007, at 10:39 , Alain Allouche wrote:

> I wonder if somebody have the experience of PW codes
> running on highly parallel machines like in those of the DEISA
> supercomputing grid, are the codes like pw.x supporting
> such an environment ?

they have to, since I am involved in a DEISA project that
will use pw.x :-) .Support for very large calculations with
pw.x is less mature than for the Car-Parrinello code, which
on test run has reached 4000 processors or so. With PW
codes some work will be needed in order to perform really
large calculations (notably, reduction of nonscalable memory
usage and of nonparallel parts of the code) but it will be
done.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From giannozz at nest.sns.it  Wed Feb 14 18:00:03 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 14 Feb 2007 18:00:03 +0100
Subject: [Pw_forum] ambiguity in the pw2wannier.f90
In-Reply-To: <2fb18d9f0702140648s7b1dd3acn548f3cceb25110a2@mail.gmail.com>
References: <2fb18d9f0702140648s7b1dd3acn548f3cceb25110a2@mail.gmail.com>
Message-ID: <5215F3F6-D293-4242-8A05-6E29A81DFF76@nest.sns.it>

On Feb 14, 2007, at 15:48 , Javad hashemifar wrote:

> we found that it is necessary to add (USE basic_algebra_routines)
> command to this subroutine.

it looks like a compiler bug. Module bfgs_module contains (in
the fortran-90 sense) subroutine bfgs that contains (as above)
subroutine gdiis_step. The basic_algebra_routines module is
used (in fortran-90 sense) in bfgs_module so it should propagate
to gdiis_step. Other compilers do not complain.

> [...] subroutine "find_mp_grid"  is defined without any argument
> and parenthesis but it is called with  two argument :
>    CALL find_mp_grid(kpt_latt,mp_grid(3))
> [...]
> Could this problem lead to any wrong result during the use of this
> code (pw2wannier.f90).

No: it would, if one called with no arguments a subroutine with two
arguments (maybe only if you actually use the arguments) but the
opposite shouldn't make any harm. It was anyway incorrect, so
so thank you for reporting this

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From naromero at gmail.com  Wed Feb 14 18:48:31 2007
From: naromero at gmail.com (Nichols A. Romero)
Date: Wed, 14 Feb 2007 12:48:31 -0500
Subject: [Pw_forum] PWscf and highly parallel machines
In-Reply-To: <16275FEF-C551-47CD-AB6C-3C645D5A5A1F@nest.sns.it>
References: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR>
	 <16275FEF-C551-47CD-AB6C-3C645D5A5A1F@nest.sns.it>
Message-ID: <6ac064b60702140948p3161d9efy7464de4043bd8cd0@mail.gmail.com>

If one were to use CP across such a large number of processors, what
algorithm is your best bet
for minimizing your electronic d.o.f., sd or cg


On 2/14/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
> On Feb 14, 2007, at 10:39 , Alain Allouche wrote:
>
> > I wonder if somebody have the experience of PW codes
> > running on highly parallel machines like in those of the DEISA
> > supercomputing grid, are the codes like pw.x supporting
> > such an environment ?
>
> they have to, since I am involved in a DEISA project that
> will use pw.x :-) .Support for very large calculations with
> pw.x is less mature than for the Car-Parrinello code, which
> on test run has reached 4000 processors or so. With PW
> codes some work will be needed in order to perform really
> large calculations (notably, reduction of nonscalable memory
> usage and of nonparallel parts of the code) but it will be
> done.
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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From giannozz at nest.sns.it  Wed Feb 14 19:06:25 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 14 Feb 2007 19:06:25 +0100
Subject: [Pw_forum] Example07
In-Reply-To: <000301c75001$59cac9c0$0301a8c0@w2agz>
References: <000301c75001$59cac9c0$0301a8c0@w2agz>
Message-ID: <F3ABE542-9450-4449-A9D0-1896CD6FFD16@nest.sns.it>

On Feb 14, 2007, at 7:28 , Paul M. Grant wrote:

> The README file for example07 contains the rather cryptic remark  
> that, ??the k-point grids used here are NOT dense enough for a  
> serious calculation!?.  Yet the lambda that results ranges from  
> 0.34 ? 0.34 depending on broadening (the experimental value for  
> lambda for Al is approximately 0.44).  Not too bad.  Increasing 16  
> 16 16 and 8 8 8 to a 32 32 32 and a 16 16 16 MP grid, respectively,  
> yields lambdas in the range 0.34 ? 0.39.  How big do I have to go?   
> -Paul

it depends on what you want to calculate and how accurately.
If you want just a rough estimate of the electron-phonon
interaction coefficient lanbda, you may not need a dense
grid, but in order to get an accurate number for superconducting
T_c, you need it. Al is not especially nasty from this point of view,
there are worse cases

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From giannozz at nest.sns.it  Thu Feb 15 09:20:19 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 15 Feb 2007 09:20:19 +0100
Subject: [Pw_forum] PWscf and highly parallel machines
In-Reply-To: <6ac064b60702140948p3161d9efy7464de4043bd8cd0@mail.gmail.com>
References: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR> <16275FEF-C551-47CD-AB6C-3C645D5A5A1F@nest.sns.it> <6ac064b60702140948p3161d9efy7464de4043bd8cd0@mail.gmail.com>
Message-ID: <85E25EC4-AE0A-49CE-8C23-A8364EA7CA68@nest.sns.it>

On Feb 14, 2007, at 18:48 , Nichols A. Romero wrote:

> If one were to use CP across such a large number of processors,
> what algorithm is your best bet for minimizing your electronic d.o.f.,
> sd or cg

steepest descent is very inefficient and should be used only
for the initial steps of a simulation or in desperate cases. The
"standard" way of minimizing electronic degrees of freedom
in CP is damped dynamics

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From ezadshojaee at hotmail.com  Thu Feb 15 09:30:21 2007
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Thu, 15 Feb 2007 08:30:21 +0000
Subject: [Pw_forum] crash in phonon calculation
Message-ID: <BAY101-F3444008FDFDA4EC8C65AEBAA960@phx.gbl>

hi
trying to perform phonon calculation, it crashes and gives this message:

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Stack trace terminated abnormally.

what's the problem? is it about the compilation ?

_________________________________________________________________
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From giannozz at nest.sns.it  Thu Feb 15 09:45:11 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 15 Feb 2007 09:45:11 +0100
Subject: [Pw_forum] crash in phonon calculation
In-Reply-To: <BAY101-F3444008FDFDA4EC8C65AEBAA960@phx.gbl>
References: <BAY101-F3444008FDFDA4EC8C65AEBAA960@phx.gbl>
Message-ID: <6CBFFD42-7F98-495D-A8B8-3B78B8746B2A@nest.sns.it>

On Feb 15, 2007, at 9:30 , Ezad Shojaee wrote:

> trying to perform phonon calculation, it crashes and gives this  
> message:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Stack trace terminated abnormally.
>
> what's the problem? is it about the compilation ?

please go to the pw_forum archive and search "sigsegv"

---
Paolo Giannozzi, Democritos and University of Udine, Italy




From ezadshojaee at hotmail.com  Thu Feb 15 11:41:09 2007
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Thu, 15 Feb 2007 10:41:09 +0000
Subject: [Pw_forum] segmentation fault
Message-ID: <BAY101-F9609D4074D397451B5A45AA960@phx.gbl>

hi
i saw this in the archive:
Even in the absence of any bug in the code, it can be produced by
- insufficient RAM memory
- insufficient stack size (especially with some compilers: try
"ulimit -s unlimited" or "limits stacksize unlimited")
- buggy compiler or optimization
- bad compilation options
- wrong or buggy libraries (system, mathematical, MPI)

i am using ifc-9.1 and mkl-7.2 for version 3.2 of the code. are they buggy? 
( tha architecture of the machine is ia32)
thanx

_________________________________________________________________
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From marzari at MIT.EDU  Thu Feb 15 15:47:09 2007
From: marzari at MIT.EDU (Nicola Marzari)
Date: Thu, 15 Feb 2007 09:47:09 -0500
Subject: [Pw_forum] PWscf and highly parallel machines
In-Reply-To: <85E25EC4-AE0A-49CE-8C23-A8364EA7CA68@nest.sns.it>
References: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR> <16275FEF-C551-47CD-AB6C-3C645D5A5A1F@nest.sns.it> <6ac064b60702140948p3161d9efy7464de4043bd8cd0@mail.gmail.com> <85E25EC4-AE0A-49CE-8C23-A8364EA7CA68@nest.sns.it>
Message-ID: <45D4726D.7040303@mit.edu>


Paolo Umari has also implemented a conjugate gradients minimization
in CP.

so, for a CP calculation, in which the only thing you need is the
electronic ground state of a given structure, this would be the best
strategy - our few tests were that it was 3-4 times more effective than
damped dynamics. If you want to relax a structure, you should do, after
this first electronic calculation, a combined damped dynamics on 
electrons and ions.

One thing we haven't tested is the relative performance of PWSCF and
CP - my guess is that the algorithms of PWSCF are much faster, although
the balance might change as the system becomes larger and larger.
In principle, the CP algorithm is variational, so should always 
converge, but again this is rarely a problem.

Bottom line - advantages for PWSCF is that it should be faster for most
systems of interest. CP uses much less memory, and should be very 
efficient in calculating H|psi>, so the balance when going towards very
large scale or very parallel calculations would be extremely interesting
to explore.

Any comparative test, under controlled conditions, would be very useful.

				nicola


Paolo Giannozzi wrote:
> 
> On Feb 14, 2007, at 18:48 , Nichols A. Romero wrote:
> 
>> If one were to use CP across such a large number of processors,
>> what algorithm is your best bet for minimizing your electronic d.o.f.,
>> sd or cg
> 
> steepest descent is very inefficient and should be used only
> for the initial steps of a simulation or in desperate cases. The
> "standard" way of minimizing electronic degrees of freedom
> in CP is damped dynamics
> 
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From naromero at gmail.com  Thu Feb 15 16:37:17 2007
From: naromero at gmail.com (Nichols A. Romero)
Date: Thu, 15 Feb 2007 10:37:17 -0500
Subject: [Pw_forum] PWscf and highly parallel machines
In-Reply-To: <45D4726D.7040303@mit.edu>
References: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR>
	 <16275FEF-C551-47CD-AB6C-3C645D5A5A1F@nest.sns.it>
	 <6ac064b60702140948p3161d9efy7464de4043bd8cd0@mail.gmail.com>
	 <85E25EC4-AE0A-49CE-8C23-A8364EA7CA68@nest.sns.it>
	 <45D4726D.7040303@mit.edu>
Message-ID: <6ac064b60702150737j6532c80ay30147f2bd17564ed@mail.gmail.com>

Nicola et al.,

I am attempting to setup such a test under controlled conditions.

It would be helpful to clarify a point, because we want to avoid comparing
apples with oranges.

There are two ways to solve for the KS ground state.
1. Direct minimization of KS functional
2. Self-consistently solving the KS eqn.

The conjugate-gradient (cg) in PWSCF and CP are not doing different things
same thing. In PWSCF we are doing #2, while in CP we are doing #1.

What would best for comparison purposes then? Have each do 10 iterations
with CG using random wavefunctions as a starting guess. I would think that
even with those settings that PWSCF still has the advantage due to have
startingpot = atomic.

Hopefully, I am not saying jibberish. I having not thought how the PW codes
work in a while so I am rusty.


On 2/15/07, Nicola Marzari <marzari at mit.edu> wrote:
>
>
>
> Paolo Umari has also implemented a conjugate gradients minimization
> in CP.
>
> so, for a CP calculation, in which the only thing you need is the
> electronic ground state of a given structure, this would be the best
> strategy - our few tests were that it was 3-4 times more effective than
> damped dynamics. If you want to relax a structure, you should do, after
> this first electronic calculation, a combined damped dynamics on
> electrons and ions.
>
> One thing we haven't tested is the relative performance of PWSCF and
> CP - my guess is that the algorithms of PWSCF are much faster, although
> the balance might change as the system becomes larger and larger.
> In principle, the CP algorithm is variational, so should always
> converge, but again this is rarely a problem.
>
> Bottom line - advantages for PWSCF is that it should be faster for most
> systems of interest. CP uses much less memory, and should be very
> efficient in calculating H|psi>, so the balance when going towards very
> large scale or very parallel calculations would be extremely interesting
> to explore.
>
> Any comparative test, under controlled conditions, would be very useful.
>
>                                 nicola
>
>
> Paolo Giannozzi wrote:
> >
> > On Feb 14, 2007, at 18:48 , Nichols A. Romero wrote:
> >
> >> If one were to use CP across such a large number of processors,
> >> what algorithm is your best bet for minimizing your electronic d.o.f.,
> >> sd or cg
> >
> > steepest descent is very inefficient and should be used only
> > for the initial steps of a simulation or in desperate cases. The
> > "standard" way of minimizing electronic degrees of freedom
> > in CP is damped dynamics
> >
> > Paolo
> > ---
> > Paolo Giannozzi, Democritos and University of Udine, Italy
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> --
> ---------------------------------------------------------------------
> Prof Nicola Marzari   Department of Materials Science and Engineering
> 13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
> tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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From giannozz at nest.sns.it  Thu Feb 15 17:04:04 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 15 Feb 2007 17:04:04 +0100
Subject: [Pw_forum] PWscf and highly parallel machines
In-Reply-To: <6ac064b60702150737j6532c80ay30147f2bd17564ed@mail.gmail.com>
References: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR> <16275FEF-C551-47CD-AB6C-3C645D5A5A1F@nest.sns.it> <6ac064b60702140948p3161d9efy7464de4043bd8cd0@mail.gmail.com> <85E25EC4-AE0A-49CE-8C23-A8364EA7CA68@nest.sns.it> <45D4726D.7040303@mit.edu> <6ac064b60702150737j6532c80ay30147f2bd17564ed@mail.gmail.com>
Message-ID: <D4155A66-82B8-4E16-9A8A-0A0B887C3E16@nest.sns.it>

On Feb 15, 2007, at 16:37 , Nichols A. Romero wrote:

> There are two ways to solve for the KS ground state.
> 1. Direct minimization of KS functional
> 2. Self-consistently solving the KS eqn.
>
> The conjugate-gradient (cg) in PWSCF and CP are not doing
> different things same thing.

let me say something different the same thing :-)

'cg' in PWscf: *self-consistency + fixed-potential diagonalization*
The diagonalization is performed by transforming the secular
problem into a minimum problem (nothing really fancy:
min <\psi|H\psi> + orthogonality) and solving for each band
in sequence, using conjugate gradient. Slower than Davidson
diagonalization, uses less memory. To be used in case of trouble
with Davidson or if memory is tight.

'cg' in CP: conjugate-gradient algorithm for minimization of the
*energy functional* (global minimization).

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From naromero at gmail.com  Thu Feb 15 17:52:26 2007
From: naromero at gmail.com (Nichols A. Romero)
Date: Thu, 15 Feb 2007 11:52:26 -0500
Subject: [Pw_forum] PWscf and highly parallel machines
In-Reply-To: <D4155A66-82B8-4E16-9A8A-0A0B887C3E16@nest.sns.it>
References: <F5BC293C-3A30-4DF4-98CB-2403C844DD5F@UP.UNIV-MRS.FR>
	 <16275FEF-C551-47CD-AB6C-3C645D5A5A1F@nest.sns.it>
	 <6ac064b60702140948p3161d9efy7464de4043bd8cd0@mail.gmail.com>
	 <85E25EC4-AE0A-49CE-8C23-A8364EA7CA68@nest.sns.it>
	 <45D4726D.7040303@mit.edu>
	 <6ac064b60702150737j6532c80ay30147f2bd17564ed@mail.gmail.com>
	 <D4155A66-82B8-4E16-9A8A-0A0B887C3E16@nest.sns.it>
Message-ID: <6ac064b60702150852w3bb4b42jb5871534241d2f96@mail.gmail.com>

Didn't even realize what I had typed. That is what happens when you are
running from
one place to the next :^)

Thanks to Paolo for explaining things more eloquently.

On 2/15/07, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Feb 15, 2007, at 16:37 , Nichols A. Romero wrote:
>
> > There are two ways to solve for the KS ground state.
> > 1. Direct minimization of KS functional
> > 2. Self-consistently solving the KS eqn.
> >
> > The conjugate-gradient (cg) in PWSCF and CP are not doing
> > different things same thing.
>
> let me say something different the same thing :-)
>
> 'cg' in PWscf: *self-consistency + fixed-potential diagonalization*
> The diagonalization is performed by transforming the secular
> problem into a minimum problem (nothing really fancy:
> min <\psi|H\psi> + orthogonality) and solving for each band
> in sequence, using conjugate gradient. Slower than Davidson
> diagonalization, uses less memory. To be used in case of trouble
> with Davidson or if memory is tight.
>
> 'cg' in CP: conjugate-gradient algorithm for minimization of the
> *energy functional* (global minimization).
>
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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From d.schmicker at yahoo.de  Thu Feb 15 18:23:37 2007
From: d.schmicker at yahoo.de (Detlef Schmicker)
Date: Thu, 15 Feb 2007 18:23:37 +0100 (CET)
Subject: [Pw_forum] vc-relax
Message-ID: <20070215172337.76980.qmail@web27905.mail.ukl.yahoo.com>

Hello,

I had some trouble reaching the list with my usual
e-mail adress, I try
this new one. (In case an list administrator reads
this, I can send the
error messages to him).

I try to do some calculations on BiSrCaCuO high
temperatur
superconductor. I am interested in the total one
electron potential in
the CuO planes, especialy with displaced O atoms
(optical phonon). 

To check the calculation, I calculated the forces, if
one displaces the
O atoms, and they were not quite good. Therefore I
wanted to vc-relax
the system. The input file therefore is appended. I
have limited
computational resources (2.4GHz Pentium). But it looks
to me (after
weeks of computations) that I do not get the forces
down. The total
force stays in the order of 0.02 Ry / au.

Do you have any hints, what I might do to further
relax the structure. I
used espresso 3.1.1 and 3.2

Thanks in advanced

Detlef Schmicker

 &CONTROL
                       title = 'dd3' ,
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .false. ,
                      outdir =
'/home/detlef/espresso-3.1.1/GUI/TMP/' ,
                  pseudo_dir = 'pseudo/' ,
                      prefix = 'htc11_optimized4444' ,
                     disk_io = 'default' ,
                   verbosity = 'default' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                          dt = 300 ,
                     tefield = .false. ,
                    lelfield = .false. ,
                      lberry = .false. ,
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 7.2,
                         nat = 30,
                        ntyp = 5,
                     ecutwfc = 50 ,
                     ecutrho = 190 ,
                       nosym = .false. ,
                 occupations = 'smearing' ,
                     degauss = 0.05 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 1 ,
 /
 &ELECTRONS
                    conv_thr = 1.D-5 ,
                 mixing_beta = 0.1 ,
 /
 &IONS
                ion_dynamics = 'damp' ,
           pot_extrapolation = 'second_order' ,
           wfc_extrapolation = 'second_order' ,
 /
 &CELL
               cell_dynamics = 'damp-w' ,
                       press = 0 ,
                       wmass = 0.01 ,
 /
CELL_PARAMETERS cubic 
   0.962        0.000000000     0.000000000
   0.000000000  0.962           0.000000000
   0.000000000  0.000000000     8.44
ATOMIC_SPECIES
   Bi   50.00000  bi_ps.uspp.UPF 
   Sr   50.00000  sr_ps.uspp.UPF 
   Cu   50.00000  cu_ps.uspp.UPF 
    O   50.00000  o_ps.uspp.UPF 
   Ca   50.00000  ca_ps.uspp.UPF 
ATOMIC_POSITIONS crystal 
O        0.500000000   0.500000000   0.002837609
Bi       0.000000000   0.000000000   0.001569682
Sr       0.500000000   0.500000000   0.087756900
O        0.000000000   0.000000000   0.063826646
Cu      -0.000000000  -0.000000000   0.144249833
O       -0.000000000   0.500000000   0.140900561
O        0.500000000  -0.000000000   0.140900561
Ca       0.500000000   0.500000000   0.189456976
O        0.500000000  -0.000000000   0.237997150
O       -0.000000000   0.500000000   0.237997150
Cu       0.000000000   0.000000000   0.234681387
O       -0.000000000  -0.000000000   0.314954629
Sr       0.500000000   0.500000000   0.291099378
Bi      -0.000000000  -0.000000000   0.377190432
O        0.500000000   0.500000000   0.375992399
O        0.000000000   0.000000000   0.502390453
Bi       0.500000000   0.500000000   0.501105763
Sr       0.000000000   0.000000000   0.587341137
O        0.500000000   0.500000000   0.563374928
Cu       0.500000000   0.500000000   0.643872634
O        0.500000000  -0.000000000   0.640520966
O       -0.000000000   0.500000000   0.640520966
Ca      -0.000000000  -0.000000000   0.689096125
O       -0.000000000   0.500000000   0.737680424
O        0.500000000  -0.000000000   0.737680424
Cu       0.500000000   0.500000000   0.734346142
O        0.500000000   0.500000000   0.814758134
Sr      -0.000000000  -0.000000000   0.790802285
Bi       0.500000000   0.500000000   0.876909632
O       -0.000000000  -0.000000000   0.875824403
K_POINTS automatic 
  3 3 3   0 0 0 



		
___________________________________________________________ 
Telefonate ohne weitere Kosten vom PC zum PC: http://messenger.yahoo.de


From giannozz at nest.sns.it  Thu Feb 15 19:17:35 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 15 Feb 2007 19:17:35 +0100
Subject: [Pw_forum] phonon calculation with ultrasoft potentials
In-Reply-To: <20070211161821.P56655@rosa.physik-pool.TU-Berlin.DE>
References: <216F3481-32DB-4196-BC04-E859F10778E1@sissa.it> <20070211161821.P56655@rosa.physik-pool.TU-Berlin.DE>
Message-ID: <194A9B4C-A8D8-45F7-8443-2149667EB23F@nest.sns.it>

On Feb 11, 2007, at 17:30 , Marcel Mohr wrote:

> I am calculating wurtzite CdSe with the PBE Vanderbilt pseudos
> provided by the pwscf page. Lattice constant is very good. I am
> using a cutoff of 50 Ry, (that is even far beyond convergence)

you may need a very high cutoff on the charge density in
order to get good phonons with ultrasoft pseudopotentials.
Unfortunately this more than offsets the speed advantage
of a lower cutoff on the wavefunctions

>   tr2_ph=1.0d-14

use a smaller threshold: 10^-18 or so

> Maybe the electric field has to be included in the calculation

the LO-TO splitting IS calculated: it is not added to the output
frequencies, but it can be added later using an auxiliary code

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From giannozz at nest.sns.it  Thu Feb 15 19:23:37 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 15 Feb 2007 19:23:37 +0100
Subject: [Pw_forum] vc-relax
In-Reply-To: <20070215172337.76980.qmail@web27905.mail.ukl.yahoo.com>
References: <20070215172337.76980.qmail@web27905.mail.ukl.yahoo.com>
Message-ID: <1EF46D5B-CBE2-4179-8D18-06F89ED52271@nest.sns.it>

On Feb 15, 2007, at 18:23 , Detlef Schmicker wrote:

> (In case an list administrator reads this, I can send the
> error messages to him).

unless you have solid evidence that it is not the usual
problem (i.e. e-mail mismatch), please don't waste your
time and mine

>                      ecutwfc = 50 ,
>                      ecutrho = 190 ,

not good: for USPP, ecutrho should be larger than 4*ecutwfc

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From amos at errno.com  Thu Feb 15 19:23:16 2007
From: amos at errno.com (Amos Leffler)
Date: Thu, 15 Feb 2007 10:23:16 -0800
Subject: [Pw_forum] Setup problems with espresso-3.2
Message-ID: <45D4A514.60508@errno.com>

Dear Forum,
       About a week ago I asked for help in compiling espresso-3.2 on a 
Dell work station using dual Intel Xeon processors and Davide Ceresoli 
suggested that the ./configure command be modified to: "./configure 
F77=g95 F90=g95.  This appeared to work since the "make all" command 
completed apparently normally.
       I have now found some strange results testing the examples.  
Examples 02, 03, 06, 07 and 09 do not  run normally.  In 06 amd 07 an 
error message :
        "  ../examples/bin/q2r.x not existent or not executable".
The fie "q2r.x is not in that directory but is in " 
../espresso-3.2/bin"  which I suspect is the correct location.  
Similarly in example09 the file phcg.x gives a similar  error message.  
I have not looked at all of the examples although some seem to run 
properly. 
       I tried to copy q2r.x to the examples/bin location but the 
program didn't run because it was looking for another file.  Is it 
possible to modify the run_example(s) files?

                                                                         
                              Amos Leffler


From chen_shao_hua197 at yahoo.com.tw  Thu Feb 15 20:06:49 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Fri, 16 Feb 2007 03:06:49 +0800 (CST)
Subject: [Pw_forum] best efficient execution by ?cpus on IBM cluster
Message-ID: <392388.22045.qm@web73002.mail.tp2.yahoo.com>

Dear members,
Does anyone knows how many cpus in parallel run would
get best efficient execution time by QE-3.2 code in
"IBM pSeries 690 Turbo 1.9 GHz" cluster ?

Best Regards
max

___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/


From degironc at sissa.it  Thu Feb 15 21:36:57 2007
From: degironc at sissa.it (degironc)
Date: Thu, 15 Feb 2007 21:36:57 +0100
Subject: [Pw_forum] Setup problems with espresso-3.2
In-Reply-To: <45D4A514.60508@errno.com>
References: <45D4A514.60508@errno.com>
Message-ID: <45D4C469.5050007@sissa.it>

Apparently  there is nothing wrong in the run_example files from 
espresso-3.2.
Check  the settings in environment_variables in the example dir
did you moved the example dir to some othre place ?
paths used in run_examples are relative paths and may fail if the 
directory is misplaced.
stefano

Amos Leffler wrote:

> Dear Forum,
>       About a week ago I asked for help in compiling espresso-3.2 on a 
> Dell work station using dual Intel Xeon processors and Davide Ceresoli 
> suggested that the ./configure command be modified to: "./configure 
> F77=g95 F90=g95.  This appeared to work since the "make all" command 
> completed apparently normally.
>       I have now found some strange results testing the examples.  
> Examples 02, 03, 06, 07 and 09 do not  run normally.  In 06 amd 07 an 
> error message :
>        "  ../examples/bin/q2r.x not existent or not executable".
> The fie "q2r.x is not in that directory but is in " 
> ../espresso-3.2/bin"  which I suspect is the correct location.  
> Similarly in example09 the file phcg.x gives a similar  error 
> message.  I have not looked at all of the examples although some seem 
> to run properly.       I tried to copy q2r.x to the examples/bin 
> location but the program didn't run because it was looking for another 
> file.  Is it possible to modify the run_example(s) files?
>
>                                                                         
>                              Amos Leffler
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum




From baroni at sissa.it  Thu Feb 15 21:43:16 2007
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 15 Feb 2007 21:43:16 +0100
Subject: [Pw_forum] best efficient execution by ?cpus on IBM cluster
In-Reply-To: <392388.22045.qm@web73002.mail.tp2.yahoo.com>
References: <392388.22045.qm@web73002.mail.tp2.yahoo.com>
Message-ID: <E117AFD9-1B20-4A82-863C-C833C2FFD9B7@sissa.it>

Dear Max:

no pain, no gain ...

SB

On Feb 15, 2007, at 8:06 PM, ? ?? wrote:

> Dear members,
> Does anyone knows how many cpus in parallel run would
> get best efficient execution time by QE-3.2 code in
> "IBM pSeries 690 Turbo 1.9 GHz" cluster ?
>
> Best Regards
> max
>
> ___________________________________________________
>  ??????? ? ????????????????
>  http://messenger.yahoo.com.tw/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



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From cesards at msi.umn.edu  Thu Feb 15 21:57:20 2007
From: cesards at msi.umn.edu (cesards at msi.umn.edu)
Date: Thu, 15 Feb 2007 14:57:20 -0600 (CST)
Subject: [Pw_forum] Re: vc-relax
In-Reply-To: <20070215173101.23446.57168.Mailman@democritos.sissa.it>
References: <20070215173101.23446.57168.Mailman@democritos.sissa.it>
Message-ID: <53404.128.101.191.226.1171573040.squirrel@www.msi.umn.edu>

Hi

set the parameters

               etot_conv_thr = <conv.thr> ,
               forc_conv_thr = <conv.thr> ,

in CONTROL namelist.

For example:

               etot_conv_thr = 1.0E-7 ,
               forc_conv_thr = 1.0D-5 ,


Cesar R.S. da Silva

> Message: 9
> Date: Thu, 15 Feb 2007 18:23:37 +0100 (CET)
> From: Detlef Schmicker <d.schmicker at yahoo.de>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] vc-relax
> Reply-To: pw_forum at pwscf.org
>
> Hello,
>
> I had some trouble reaching the list with my usual
> e-mail adress, I try
> this new one. (In case an list administrator reads
> this, I can send the
> error messages to him).
>
> I try to do some calculations on BiSrCaCuO high
> temperatur
> superconductor. I am interested in the total one
> electron potential in
> the CuO planes, especialy with displaced O atoms
> (optical phonon).
>
> To check the calculation, I calculated the forces, if
> one displaces the
> O atoms, and they were not quite good. Therefore I
> wanted to vc-relax
> the system. The input file therefore is appended. I
> have limited
> computational resources (2.4GHz Pentium). But it looks
> to me (after
> weeks of computations) that I do not get the forces
> down. The total
> force stays in the order of 0.02 Ry / au.
>
> Do you have any hints, what I might do to further
> relax the structure. I
> used espresso 3.1.1 and 3.2
>
> Thanks in advanced
>
> Detlef Schmicker
>
>  &CONTROL
>                        title = 'dd3' ,
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                   wf_collect = .false. ,
>                       outdir =
> '/home/detlef/espresso-3.1.1/GUI/TMP/' ,
>                   pseudo_dir = 'pseudo/' ,
>                       prefix = 'htc11_optimized4444' ,
>                      disk_io = 'default' ,
>                    verbosity = 'default' ,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>                           dt = 300 ,
>                      tefield = .false. ,
>                     lelfield = .false. ,
>                       lberry = .false. ,
>  /
>  &SYSTEM
>                        ibrav = 0,
>                    celldm(1) = 7.2,
>                          nat = 30,
>                         ntyp = 5,
>                      ecutwfc = 50 ,
>                      ecutrho = 190 ,
>                        nosym = .false. ,
>                  occupations = 'smearing' ,
>                      degauss = 0.05 ,
>                     smearing = 'methfessel-paxton' ,
>                        nspin = 1 ,
>  /
>  &ELECTRONS
>                     conv_thr = 1.D-5 ,
>                  mixing_beta = 0.1 ,
>  /
>  &IONS
>                 ion_dynamics = 'damp' ,
>            pot_extrapolation = 'second_order' ,
>            wfc_extrapolation = 'second_order' ,
>  /
>  &CELL
>                cell_dynamics = 'damp-w' ,
>                        press = 0 ,
>                        wmass = 0.01 ,
>  /
> CELL_PARAMETERS cubic
>    0.962        0.000000000     0.000000000
>    0.000000000  0.962           0.000000000
>    0.000000000  0.000000000     8.44
> ATOMIC_SPECIES
>    Bi   50.00000  bi_ps.uspp.UPF
>    Sr   50.00000  sr_ps.uspp.UPF
>    Cu   50.00000  cu_ps.uspp.UPF
>     O   50.00000  o_ps.uspp.UPF
>    Ca   50.00000  ca_ps.uspp.UPF
> ATOMIC_POSITIONS crystal
> O        0.500000000   0.500000000   0.002837609
> Bi       0.000000000   0.000000000   0.001569682
> Sr       0.500000000   0.500000000   0.087756900
> O        0.000000000   0.000000000   0.063826646
> Cu      -0.000000000  -0.000000000   0.144249833
> O       -0.000000000   0.500000000   0.140900561
> O        0.500000000  -0.000000000   0.140900561
> Ca       0.500000000   0.500000000   0.189456976
> O        0.500000000  -0.000000000   0.237997150
> O       -0.000000000   0.500000000   0.237997150
> Cu       0.000000000   0.000000000   0.234681387
> O       -0.000000000  -0.000000000   0.314954629
> Sr       0.500000000   0.500000000   0.291099378
> Bi      -0.000000000  -0.000000000   0.377190432
> O        0.500000000   0.500000000   0.375992399
> O        0.000000000   0.000000000   0.502390453
> Bi       0.500000000   0.500000000   0.501105763
> Sr       0.000000000   0.000000000   0.587341137
> O        0.500000000   0.500000000   0.563374928
> Cu       0.500000000   0.500000000   0.643872634
> O        0.500000000  -0.000000000   0.640520966
> O       -0.000000000   0.500000000   0.640520966
> Ca      -0.000000000  -0.000000000   0.689096125
> O       -0.000000000   0.500000000   0.737680424
> O        0.500000000  -0.000000000   0.737680424
> Cu       0.500000000   0.500000000   0.734346142
> O        0.500000000   0.500000000   0.814758134
> Sr      -0.000000000  -0.000000000   0.790802285
> Bi       0.500000000   0.500000000   0.876909632
> O       -0.000000000  -0.000000000   0.875824403
> K_POINTS automatic
>   3 3 3   0 0 0
>
>
>
>
> ___________________________________________________________
> Telefonate ohne weitere Kosten vom PC zum PC: http://messenger.yahoo.de
>
>
> --__--__--
>



From sagars_daya at yahoo.co.in  Thu Feb 15 22:04:07 2007
From: sagars_daya at yahoo.co.in (Daya sagar)
Date: Thu, 15 Feb 2007 21:04:07 +0000 (GMT)
Subject: [Pw_forum] Can anyone tell me the structure of In2S3
Message-ID: <189239.25898.qm@web8327.mail.in.yahoo.com>

Hi,

 Can anyone please tell me the structure of In2S3. It would be really helpful if anyone can give me a POSCAR file for its atomic coordinates. 

Thanks.

Regards,
Dayasagar


 				
---------------------------------
 Here?s a new way to find what you're looking for - Yahoo! Answers 
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From nakhmanson at anl.gov  Thu Feb 15 22:35:02 2007
From: nakhmanson at anl.gov (Serge Nakhmanson)
Date: Thu, 15 Feb 2007 15:35:02 -0600
Subject: [Pw_forum] Can anyone tell me the structure of In2S3
In-Reply-To: <189239.25898.qm@web8327.mail.in.yahoo.com>
References: <189239.25898.qm@web8327.mail.in.yahoo.com>
Message-ID: <45D4D206.9020409@anl.gov>

It is always better to teach a person how to fish, though!

Look for your structure here:
http://cst-www.nrl.navy.mil/lattice/index.html

Alternatively, if you know the space group and Wyckoff
positions for your structure, you could look up the
coordinates here:
http://www.cryst.ehu.es/

Cheers,

S.


Daya sagar wrote:
> Hi,
> 
>  Can anyone please tell me the structure of In2S3. It would be really 
> helpful if anyone can give me a POSCAR file for its atomic coordinates.
> 
> Thanks.
> 
> Regards,
> Dayasagar
> 
> ------------------------------------------------------------------------
> Here?s a new way to find what you're looking for - Yahoo! Answers 
> <http://us.rd.yahoo.com/mail/in/yanswers/*http://in.answers.yahoo.com/>

-- 
*********************************************************
  Serge M. Nakhmanson               phone: (630) 252-5205
  Assistant Scientist                 fax: (630) 252-4798
  MSD-212, Rm. C-224
  Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439
*********************************************************


From rcjhawk at gmail.com  Fri Feb 16 03:27:31 2007
From: rcjhawk at gmail.com (Michael Mehl)
Date: Thu, 15 Feb 2007 21:27:31 -0500
Subject: [Pw_forum] Can anyone tell me the structure of In2S3
In-Reply-To: <45D4D206.9020409@anl.gov>
References: <189239.25898.qm@web8327.mail.in.yahoo.com> <45D4D206.9020409@anl.gov>
Message-ID: <45D51693.6030206@gmail.com>

Well, this would work, if _I_ knew the structure of In2S3.  If someone 
figures it out, send the structural information to my work address 
(mehl at dave.nrl.navy.mil) and I'll put it on the web page.


Serge Nakhmanson wrote:

> It is always better to teach a person how to fish, though!
> 
> Look for your structure here:
> http://cst-www.nrl.navy.mil/lattice/index.html
> 


> Daya sagar wrote:
>> Hi,
>>
>>  Can anyone please tell me the structure of In2S3. It would be really 
>> helpful if anyone can give me a POSCAR file for its atomic coordinates.


-- 
						Mike Mehl



From wmbmacam at lg.ehu.es  Fri Feb 16 10:05:42 2007
From: wmbmacam at lg.ehu.es (=?windows-1252?Q?Miguel_Mart=EDnez_Canales?=)
Date: Fri, 16 Feb 2007 10:05:42 +0100
Subject: [Pw_forum] Can anyone tell me the structure of In2S3
In-Reply-To: <45D51693.6030206@gmail.com>
References: <189239.25898.qm@web8327.mail.in.yahoo.com> 	<45D4D206.9020409@anl.gov> <45D51693.6030206@gmail.com>
Message-ID: <45D573E6.5040509@lg.ehu.es>

Dear Michael,

Michael Mehl escribi?:
> Well, this would work, if _I_ knew the structure of In2S3.  If someone 
> figures it out, send the structural information to my work address 
> (mehl at dave.nrl.navy.mil) and I'll put it on the web page.

The ICSD is a good place to look for structures. It requires subscription. 
However, the two structures of In2 S3 listed in their database are:

a) Revue de Chimie Minerale (1987) 24, 10-21
Space group FD3-MZ (227)
Lattice parametres:
10.774(2), 10.774(2), 10.774(2), 90., 90., 90

Atomic positions:
In1 (8a)	0.125	0.125	0.125
In2 (16d)	0.5	0.5	0.5
S1 (32e)	0.2576(1)	0.2576(1)	0.2576(1)
	
b) Physik (2004) 350, e383-e385
Space group I41/AMDZ (141)
Lattice parametres:
7.6172(6), 7.6172(6), 32.3307(8), 90., 90., 90.

Atomic positions:
In1 (8c)	0.	0.	0.
In2 (16h)	0.	-0.0201(2)	0.3324(1)
In3 (8e)	0.	0.250	0.2044(1)
S1 (16h)	0.	-0.016(1)	0.2457(3)
S2 (16h)	0.	0.006(1)	0.0859(3)
S3 (16h)	0.	0.0333(9)	0.4164(3)




-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

    George Bernard Shaw



From seesee0 at gmail.com  Fri Feb 16 11:47:26 2007
From: seesee0 at gmail.com (see see)
Date: Fri, 16 Feb 2007 11:47:26 +0100
Subject: [Pw_forum] Eigenvalue not converged in ph.x
Message-ID: <ebedc3010702160247p3f97430dv8018ab9642202649@mail.gmail.com>

Dear all,

I got a warning message when I was calculating a q-point:
"
     negative rho (up, down):  0.440E-01 0.000E+00
     Starting wfc are atomic

     total cpu time spent up to now is   2121.82 secs

     Band Structure Calculation
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     ethr =  5.26E-11,  avg # of iterations = 17.2
"

Could you tell me what is the problem come from?

Thanks you very much.

Best regards
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From marcel at physik.tu-berlin.de  Fri Feb 16 12:27:18 2007
From: marcel at physik.tu-berlin.de (Marcel Mohr)
Date: Fri, 16 Feb 2007 12:27:18 +0100 (CET)
Subject: [Pw_forum] memory usage
In-Reply-To: <ebedc3010702160247p3f97430dv8018ab9642202649@mail.gmail.com>
References: <ebedc3010702160247p3f97430dv8018ab9642202649@mail.gmail.com>
Message-ID: <20070216121805.D45645@rosa.physik-pool.TU-Berlin.DE>

Dear list-members

I have the suspicion that all of you have supercomputers where memory 
usage is incidental.
OK, not really, but
how can i print or estimate the memory a calculation would need?
(In older versions there was memory.x, and later the routine show_memory).

Kind regards
Marcel



From amallahmad at gmail.com  Fri Feb 16 13:42:16 2007
From: amallahmad at gmail.com (Amall Ramanathan)
Date: Fri, 16 Feb 2007 14:42:16 +0200
Subject: [Pw_forum] 3.2 executables
Message-ID: <2b3ae3e50702160442h5121dfe1le465c28b106b7d2@mail.gmail.com>

Hi,
I am a new user and would appreciate it aybody who has complied pwscf
version 3.2 for a  sequential pentium 4 machine under linux can send me only
the executables bin folder in zip or tar format as a attachment to my email
or please put it in the pwscf.org home so that I and anybody else in need of
it can download it.
Thanks,
Amall
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From giannozz at nest.sns.it  Fri Feb 16 16:22:18 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 16 Feb 2007 16:22:18 +0100
Subject: [Pw_forum] memory usage
In-Reply-To: <20070216121805.D45645@rosa.physik-pool.TU-Berlin.DE>
References: <ebedc3010702160247p3f97430dv8018ab9642202649@mail.gmail.com> <20070216121805.D45645@rosa.physik-pool.TU-Berlin.DE>
Message-ID: <7B32AEE8-A4E5-4034-9527-D32B08015068@nest.sns.it>

On Feb 16, 2007, at 12:27 , Marcel Mohr wrote:

> how can i print or estimate the memory a calculation would need?

estimate: there is a subsection "Memory requirements" in the user's
guide. It is not very detailed but it gives you an idea. Print: there  
is a
routine "memstat" that can be called after the initialization phase and
after largest arrays have been allocated (you could try to call it  
after line
   WRITE( stdout, 9000 ) get_clock( 'PWSCF' )
in electrons.f90). It calculates (linux, aix, and a few other OS) the  
size
of the dynamically allocated memory only. It is not the maximum
memory size because a nonnegligible amount of memory is allocated
later, during self-consistency. Keeping track on how much memory is
really used is a nontrivial task.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From wmbmacam at lg.ehu.es  Fri Feb 16 17:05:23 2007
From: wmbmacam at lg.ehu.es (=?UTF-8?B?TWlndWVsIE1hcnTDrW5leiBDYW5hbGVz?=)
Date: Fri, 16 Feb 2007 17:05:23 +0100
Subject: [Pw_forum] Use -npool with ph.x?
Message-ID: <45D5D643.20505@lg.ehu.es>

Dear fellows,

I've been running some phonons calculations (Itanium 2, Linux, probably 
MPICH) and was amazed to see huge differences between serial espresso 3.1.1 
runs and parallel 3.2.1 runs. I've narrowed the search, though, and the 
problem seems to arise whenever I call ph.x with the "-npool" suffix. Is it 
stupid to run ph.x the following way?

mpirun -np 4 ph.x -npool 4 < inpnut > output

Note that this would be running on the same node, with 4 internal ia64 
chips. I also would like to note that pw.x seems to run OK.

Thanks in advance,

Miguel


----------------------------------------
Miguel Mart?nez Canales
    Dto. F?sica de la Materia Condensada
    UPV/EHU
    Facultad de Ciencia y Tecnolog?a
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------


From giannozz at nest.sns.it  Fri Feb 16 17:31:02 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 16 Feb 2007 17:31:02 +0100
Subject: [Pw_forum] Use -npool with ph.x?
In-Reply-To: <45D5D643.20505@lg.ehu.es>
References: <45D5D643.20505@lg.ehu.es>
Message-ID: <38720B71-A731-4CCB-8566-CA7DFF4DBC9C@nest.sns.it>

On Feb 16, 2007, at 17:05 , Miguel Mart?nez Canales wrote:

> I've been running some phonons calculations (Itanium 2, Linux,
> probably MPICH) and was amazed to see huge differences between
> serial espresso 3.1.1 runs and parallel 3.2.1 runs. I've narrowed the
> search, though, and the problem seems to arise whenever I call ph.x
> with the "-npool" suffix. Is it stupid to run ph.x the following way?

no, it is stupid that ph.x once again doesn't work with pools ...
The problem is known (since yesterday), it should be limited
to LSDA calculations, it is not yet fixed.

There was also another problem with pools: if the number of
pools is not a divisor of the number of k-points, pw.x may
hang. This should be fixed in the current cvs.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From wmbmacam at lg.ehu.es  Fri Feb 16 17:35:23 2007
From: wmbmacam at lg.ehu.es (=?ISO-8859-1?Q?Miguel_Mart=EDnez_Canales?=)
Date: Fri, 16 Feb 2007 17:35:23 +0100
Subject: [Pw_forum] Use -npool with ph.x?
In-Reply-To: <38720B71-A731-4CCB-8566-CA7DFF4DBC9C@nest.sns.it>
References: <45D5D643.20505@lg.ehu.es> <38720B71-A731-4CCB-8566-CA7DFF4DBC9C@nest.sns.it>
Message-ID: <45D5DD4B.3060700@lg.ehu.es>

Thank you very much, Paolo.

Paolo Giannozzi wrote:
> 
> On Feb 16, 2007, at 17:05 , Miguel Mart?nez Canales wrote:
 >
>> I've narrowed the
>> search, though, and the problem seems to arise whenever I call ph.x
>> with the "-npool" suffix. Is it stupid to run ph.x the following way?
> 
> no, it is stupid that ph.x once again doesn't work with pools ...
> The problem is known (since yesterday), it should be limited
> to LSDA calculations, it is not yet fixed.
> 
> There was also another problem with pools: if the number of
> pools is not a divisor of the number of k-points, pw.x may
> hang. This should be fixed in the current cvs.
> 
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine, Italy




From ezadshojaee at hotmail.com  Sat Feb 17 10:43:36 2007
From: ezadshojaee at hotmail.com (Ezad Shojaee)
Date: Sat, 17 Feb 2007 09:43:36 +0000
Subject: [Pw_forum] q not allowed
Message-ID: <BAY101-F2891AB1B05A56100E531E5AA940@phx.gbl>

hi
how should i define the grid for phonon calculation, not to have " q not 
allowed " error?
thanx

_________________________________________________________________
FREE pop-up blocking with the new MSN Toolbar - get it now! 
http://toolbar.msn.click-url.com/go/onm00200415ave/direct/01/



From akohlmey at cmm.chem.upenn.edu  Sat Feb 17 20:27:20 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sat, 17 Feb 2007 14:27:20 -0500 (EST)
Subject: [Pw_forum] q not allowed
In-Reply-To: <BAY101-F2891AB1B05A56100E531E5AA940@phx.gbl>
Message-ID: <Pine.LNX.4.44.0702171426500.12023-100000@localhost.localdomain>

On Sat, 17 Feb 2007, Ezad Shojaee wrote:

ES> hi
ES> how should i define the grid for phonon calculation, not to have " q not 
ES> allowed " error?

this has been discussed a _lot_ in this forum. 
please dig through the archives.

thanks,
   axel.

ES> thanx
ES> 
ES> _________________________________________________________________
ES> FREE pop-up blocking with the new MSN Toolbar - get it now! 
ES> http://toolbar.msn.click-url.com/go/onm00200415ave/direct/01/
ES> 
ES> _______________________________________________
ES> Pw_forum mailing list
ES> Pw_forum at pwscf.org
ES> http://www.democritos.it/mailman/listinfo/pw_forum
ES> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From w2agz at pacbell.net  Mon Feb 19 06:54:29 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Sun, 18 Feb 2007 21:54:29 -0800
Subject: [Pw_forum] Inconsistencies within Example07 and PWGUI
Message-ID: <000c01c753ea$6c0a8570$0301a8c0@w2agz>

Several observations.PWGUI does not recognize the pw.x namelist tag la2F.
Example07 "tolerates" the conflict in the input to ph.x between trans =
.true. and ldisp = .true., apparently accepting the latter.

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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From d.schmicker at yahoo.de  Mon Feb 19 09:40:51 2007
From: d.schmicker at yahoo.de (Detlef Schmicker)
Date: Mon, 19 Feb 2007 09:40:51 +0100 (CET)
Subject: [Pw_forum] vc-relax
In-Reply-To: <1EF46D5B-CBE2-4179-8D18-06F89ED52271@nest.sns.it>
Message-ID: <20070219084051.34014.qmail@web27907.mail.ukl.yahoo.com>

Thanks a lot for the response Paolo,

I changed
> >                      ecutwfc = 50 ,
> >                      ecutrho = 300 ,

but the behaviour does not seem better. 

I calculated for 76 hours now: The total energy is
going down as expected:

!    total energy              = -1961.72747371 Ry
!    total energy              = -1961.72856632 Ry
!    total energy              = -1961.73085136 Ry
!    total energy              = -1961.73414783 Ry
!    total energy              = -1961.73790040 Ry
!    total energy              = -1961.74093832 Ry
!    total energy              = -1961.74316902 Ry
!    total energy              = -1961.74619617 Ry
!    total energy              = -1961.74717438 Ry
!    total energy              = -1961.74824660 Ry
!    total energy              = -1961.75286729 Ry
!    total energy              = -1961.75525825 Ry
!    total energy              = -1961.75771758 Ry
!    total energy              = -1961.76046869 Ry
!    total energy              = -1961.76271513 Ry
!    total energy              = -1961.76306347 Ry
!    total energy              = -1961.76500771 Ry


But the total force is not behaving as I expect it:
     Total force =     0.023362     Total SCF
correction =     0.005194
     Total force =     0.020491     Total SCF
correction =     0.003656
     Total force =     0.022102     Total SCF
correction =     0.005813
     Total force =     0.020633     Total SCF
correction =     0.004226
     Total force =     0.020646     Total SCF
correction =     0.006542
     Total force =     0.031831     Total SCF
correction =     0.007696
     Total force =     0.047256     Total SCF
correction =     0.009570
     Total force =     0.044493     Total SCF
correction =     0.007352
     Total force =     0.079400     Total SCF
correction =     0.016914
     Total force =     0.080773     Total SCF
correction =     0.014257
     Total force =     0.044399     Total SCF
correction =     0.006424
     Total force =     0.048366     Total SCF
correction =     0.004975
     Total force =     0.046974     Total SCF
correction =     0.009519
     Total force =     0.041070     Total SCF
correction =     0.009807
     Total force =     0.049513     Total SCF
correction =     0.004709
     Total force =     0.089950     Total SCF
correction =     0.010658
     Total force =     0.074462     Total SCF
correction =     0.011620

and the stress:
          total   stress  (Ry/bohr**3)                
  (kbar)     P=  -20.71
          total   stress  (Ry/bohr**3)                
  (kbar)     P=  -20.18
          total   stress  (Ry/bohr**3)                
  (kbar)     P=  -19.34
          total   stress  (Ry/bohr**3)                
  (kbar)     P=  -17.83
          total   stress  (Ry/bohr**3)                
  (kbar)     P=  -11.93
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -6.68
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -0.79
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -7.57
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -8.15
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -5.28
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -6.21
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -2.72
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -4.19
          total   stress  (Ry/bohr**3)                
  (kbar)     P=    0.91
          total   stress  (Ry/bohr**3)                
  (kbar)     P=    1.61
          total   stress  (Ry/bohr**3)                
  (kbar)     P=    3.21
          total   stress  (Ry/bohr**3)                
  (kbar)     P=   -6.89


and for completness I send the temperatures:
     Ekin =     0.00000000 Ry    T =    0.0 K  Etot =
-1961.72747371
     Ekin =     0.00111722 Ry    T =    3.8 K  Etot =
-1961.72744910
     Ekin =     0.00347429 Ry    T =    7.8 K  Etot =
-1961.72737707
     Ekin =     0.00703939 Ry    T =   13.2 K  Etot =
-1961.72710844
     Ekin =     0.01110756 Ry    T =   19.3 K  Etot =
-1961.72679284
     Ekin =     0.01345837 Ry    T =   24.6 K  Etot =
-1961.72747996
     Ekin =     0.01531120 Ry    T =   29.1 K  Etot =
-1961.72785782
     Ekin =     0.01380786 Ry    T =   31.7 K  Etot =
-1961.73238831
     Ekin =     0.01215649 Ry    T =   32.9 K  Etot =
-1961.73501789
     Ekin =     0.01207252 Ry    T =   33.8 K  Etot =
-1961.73617409
     Ekin =     0.01067002 Ry    T =   34.0 K  Etot =
-1961.74219728
     Ekin =     0.00889187 Ry    T =   33.7 K  Etot =
-1961.74636637
     Ekin =     0.01081347 Ry    T =   33.9 K  Etot =
-1961.74690411
     Ekin =     0.01202862 Ry    T =   34.5 K  Etot =
-1961.74844007
     Ekin =     0.01322190 Ry    T =   35.2 K  Etot =
-1961.74949323
     Ekin =     0.01505569 Ry    T =   36.3 K  Etot =
-1961.74800778
     Ekin =     0.01128462 Ry    T =   36.4 K  Etot =
-1961.75372309


I tried several values for dt (50 -- 300) and did the
calculation with lower 
ecutwfc = 30 , ecutrho = 120 ,
in the last weeks. I also calculated 5 times longer
than the actual 78 hours, but nothing changed the
behaviour, that the total force is not going down
below approx. 0.02

Perhaps somebody can help.

Thanks a lot, Detlef

P.S.: I have strong evidence for unusual mail problem
with the list :-)

--- Paolo Giannozzi <giannozz at nest.sns.it> schrieb:

> 
> On Feb 15, 2007, at 18:23 , Detlef Schmicker wrote:
> 
> > (In case an list administrator reads this, I can
> send the
> > error messages to him).
> 
> unless you have solid evidence that it is not the
> usual
> problem (i.e. e-mail mismatch), please don't waste
> your
> time and mine
> 
> >                      ecutwfc = 50 ,
> >                      ecutrho = 190 ,
> 
> not good: for USPP, ecutrho should be larger than
> 4*ecutwfc
> 
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine,
> Italy
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 





	
		
___________________________________________________________ 
Der fr?he Vogel f?ngt den Wurm. Hier gelangen Sie zum neuen Yahoo! Mail: http://mail.yahoo.de


From giannozz at nest.sns.it  Mon Feb 19 11:35:00 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 19 Feb 2007 11:35:00 +0100
Subject: [Pw_forum] vc-relax
In-Reply-To: <20070219084051.34014.qmail@web27907.mail.ukl.yahoo.com>
References: <20070219084051.34014.qmail@web27907.mail.ukl.yahoo.com>
Message-ID: <B16313EE-D839-4EAA-B6BB-E011F6E92169@nest.sns.it>

On Feb 19, 2007, at 9:40 , Detlef Schmicker wrote:

> and for completness I send the temperatures:

which temperature? in a structural optimization ('vc-relax')
there is no temperature

> P.S.: I have strong evidence for unusual mail problem
> with the list :-)

unusual is not sufficient: it must also be a non-transient
problem

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From amallahmad at gmail.com  Mon Feb 19 12:07:15 2007
From: amallahmad at gmail.com (Amall Ramanathan)
Date: Mon, 19 Feb 2007 13:07:15 +0200
Subject: [Pw_forum] 3.2 executables
Message-ID: <2b3ae3e50702190307m537516ddse110ec7822faa67d@mail.gmail.com>

Hi,
I am a new user and would appreciate it if aybody who has complied pwscf
version 3.2 for a  sequential pentium 4 machine under linux can send me only
the executables bin folder in zip or tar format as a attachment to my email
or please put it in the pwscf.org home so that I and anybody else in need of
it can download it.
Thanks,
Amall
amallahmad at gmail.com
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From giannozz at nest.sns.it  Mon Feb 19 12:46:43 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 19 Feb 2007 12:46:43 +0100
Subject: [Pw_forum] 3.2 executables
In-Reply-To: <2b3ae3e50702190307m537516ddse110ec7822faa67d@mail.gmail.com>
References: <2b3ae3e50702190307m537516ddse110ec7822faa67d@mail.gmail.com>
Message-ID: <76992D1E-E670-4817-BB01-03655F617B93@nest.sns.it>

On Feb 19, 2007, at 12:07 , Amall Ramanathan wrote:

> I am a new user and would appreciate it if aybody who has complied  
> pwscf
> version 3.2 for a  sequential pentium 4 machine under linux can  
> send me
> only the executables bin folder in zip or tar format as a  
> attachment to my
> email or please put it in the pwscf.org home so that I and anybody  
> else in
> need of it can download it.

not a good idea:
1) some compiler licences explicitly forbid such an operation
2) other compliers produce monster executables (g95: 28Mb)
3) it is unlikely that an executable produced on another machine
    will execute on your machine
4) compilation on linux is very easy

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From giannozz at nest.sns.it  Mon Feb 19 12:57:00 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 19 Feb 2007 12:57:00 +0100
Subject: [Pw_forum] Inconsistencies within Example07 and PWGUI
In-Reply-To: <000c01c753ea$6c0a8570$0301a8c0@w2agz>
References: <000c01c753ea$6c0a8570$0301a8c0@w2agz>
Message-ID: <375A5A47-B292-4FE2-969F-E4542B44E9EC@nest.sns.it>

On Feb 19, 2007, at 6:54 , Paul M. Grant wrote:
> PWGUI does not recognize the pw.x namelist tag la2F

unfortunately PWgui has fallen a little bit behind the evolution
of the input file (where "evolution" stands for "the never-ending
addition of new input variables at the read of one per week or so")

> Example07 ?tolerates? the conflict in the input to ph.x between
> trans = .true. and ldisp = .true., apparently accepting the latter.

it is not really a conflict because the latter implies the former.
trans=.false. and ldisp=.true., that would be a conflict. Thank
you for your remarks.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From giannozz at nest.sns.it  Mon Feb 19 13:02:38 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 19 Feb 2007 13:02:38 +0100
Subject: [Pw_forum] Inconsistencies within Example07 and PWGUI
In-Reply-To: <375A5A47-B292-4FE2-969F-E4542B44E9EC@nest.sns.it>
References: <000c01c753ea$6c0a8570$0301a8c0@w2agz> <375A5A47-B292-4FE2-969F-E4542B44E9EC@nest.sns.it>
Message-ID: <A90A388E-7F5E-400F-8390-E7A9D9E2ECE7@nest.sns.it>

On Feb 19, 2007, at 12:57 , Paolo Giannozzi wrote:

> unfortunately PWgui has fallen a little bit behind the evolution
> of the input file (where "evolution" stands for "the never-ending
> addition of new input variables at the read of one per week or so")

of course I meant "at the rate of one per week"
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From akohlmey at cmm.chem.upenn.edu  Mon Feb 19 14:52:43 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Mon, 19 Feb 2007 08:52:43 -0500 (EST)
Subject: [Pw_forum] vc-relax
In-Reply-To: <20070219084051.34014.qmail@web27907.mail.ukl.yahoo.com>
Message-ID: <Pine.LNX.4.44.0702190826490.12057-100000@localhost.localdomain>

On Mon, 19 Feb 2007, Detlef Schmicker wrote:

DS> Thanks a lot for the response Paolo,
DS> 
DS> I changed
DS> > >                      ecutwfc = 50 ,
DS> > >                      ecutrho = 300 ,
DS> 
DS> but the behaviour does not seem better. 

hallo detlef,

it would be easier for people that have not followed
this thread all along, to quote a few more lines, so 
it is easier to see what this is about.

DS> I calculated for 76 hours now: The total energy is

76 hrs can be a lot or little, depending on what size
of a problem you have and how large/fast the machine
is you're running on. i have currently a big calculation
running that has been 'on the machine' for 4 weeks now
and in total consumed 1.5mio CPU hours. i'm quite pleased
with its progress and am optimistic it'll have advanced 
enough in another week or so. proper speed and time are 
quite relative in this business. ;-)

DS> going down as expected:
DS> 
DS> !    total energy              = -1961.72747371 Ry
DS> !    total energy              = -1961.72856632 Ry
DS> !    total energy              = -1961.73085136 Ry
DS> !    total energy              = -1961.73414783 Ry
DS> !    total energy              = -1961.73790040 Ry
DS> !    total energy              = -1961.74093832 Ry
DS> !    total energy              = -1961.74316902 Ry
DS> !    total energy              = -1961.74619617 Ry
DS> !    total energy              = -1961.74717438 Ry
DS> !    total energy              = -1961.74824660 Ry
DS> !    total energy              = -1961.75286729 Ry
DS> !    total energy              = -1961.75525825 Ry
DS> !    total energy              = -1961.75771758 Ry
DS> !    total energy              = -1961.76046869 Ry
DS> !    total energy              = -1961.76271513 Ry
DS> !    total energy              = -1961.76306347 Ry
DS> !    total energy              = -1961.76500771 Ry
DS> 
DS> 
DS> But the total force is not behaving as I expect it:
DS>      Total force =     0.023362     Total SCF
DS> correction =     0.005194
DS>      Total force =     0.020491     Total SCF
DS> correction =     0.003656
DS>      Total force =     0.022102     Total SCF
DS> correction =     0.005813
DS>      Total force =     0.020633     Total SCF
DS> correction =     0.004226
DS>      Total force =     0.020646     Total SCF
DS> correction =     0.006542
DS>      Total force =     0.031831     Total SCF
DS> correction =     0.007696
DS>      Total force =     0.047256     Total SCF
DS> correction =     0.009570
DS>      Total force =     0.044493     Total SCF
DS> correction =     0.007352
DS>      Total force =     0.079400     Total SCF
DS> correction =     0.016914
DS>      Total force =     0.080773     Total SCF
DS> correction =     0.014257
DS>      Total force =     0.044399     Total SCF
DS> correction =     0.006424
DS>      Total force =     0.048366     Total SCF
DS> correction =     0.004975
DS>      Total force =     0.046974     Total SCF
DS> correction =     0.009519
DS>      Total force =     0.041070     Total SCF
DS> correction =     0.009807
DS>      Total force =     0.049513     Total SCF
DS> correction =     0.004709
DS>      Total force =     0.089950     Total SCF
DS> correction =     0.010658
DS>      Total force =     0.074462     Total SCF
DS> correction =     0.011620
DS> 
DS> and the stress:
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=  -20.71
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=  -20.18
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=  -19.34
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=  -17.83
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=  -11.93
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -6.68
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -0.79
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -7.57
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -8.15
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -5.28
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -6.21
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -2.72
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -4.19
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=    0.91
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=    1.61
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=    3.21
DS>           total   stress  (Ry/bohr**3)                
DS>   (kbar)     P=   -6.89
DS> 
DS> 
DS> and for completness I send the temperatures:
DS>      Ekin =     0.00000000 Ry    T =    0.0 K  Etot =
DS> -1961.72747371
DS>      Ekin =     0.00111722 Ry    T =    3.8 K  Etot =
DS> -1961.72744910
DS>      Ekin =     0.00347429 Ry    T =    7.8 K  Etot =
DS> -1961.72737707
DS>      Ekin =     0.00703939 Ry    T =   13.2 K  Etot =
DS> -1961.72710844
DS>      Ekin =     0.01110756 Ry    T =   19.3 K  Etot =
DS> -1961.72679284
DS>      Ekin =     0.01345837 Ry    T =   24.6 K  Etot =
DS> -1961.72747996
DS>      Ekin =     0.01531120 Ry    T =   29.1 K  Etot =
DS> -1961.72785782
DS>      Ekin =     0.01380786 Ry    T =   31.7 K  Etot =
DS> -1961.73238831
DS>      Ekin =     0.01215649 Ry    T =   32.9 K  Etot =
DS> -1961.73501789
DS>      Ekin =     0.01207252 Ry    T =   33.8 K  Etot =
DS> -1961.73617409
DS>      Ekin =     0.01067002 Ry    T =   34.0 K  Etot =
DS> -1961.74219728
DS>      Ekin =     0.00889187 Ry    T =   33.7 K  Etot =
DS> -1961.74636637
DS>      Ekin =     0.01081347 Ry    T =   33.9 K  Etot =
DS> -1961.74690411
DS>      Ekin =     0.01202862 Ry    T =   34.5 K  Etot =
DS> -1961.74844007
DS>      Ekin =     0.01322190 Ry    T =   35.2 K  Etot =
DS> -1961.74949323
DS>      Ekin =     0.01505569 Ry    T =   36.3 K  Etot =
DS> -1961.74800778
DS>      Ekin =     0.01128462 Ry    T =   36.4 K  Etot =
DS> -1961.75372309
DS> 

well, i assume you're running damped dynamics to optimize, right?
in that case it seems, that your structure is still relaxing
(hence the decrease of potential energy while the kinetic energy
stays on a high level). it might have helped to initialize
the velocities a little bit to have the system pick up speed
faster in the beginning. for as long as the potential/total 
energy goes down, you actually _want_ some kinetic energy in
your system or else you'll be stuck in a local minimum.

for as long as you have your atoms move significantly, you'll
have significant total forces, the fact that stress tensor
is fluctuating a lot is to be expected for a dense system.

please note, that you can figure out the proper values for ecutwfc
and ecutrho with single point calculations (just enable printing
of forces and stress). most uspps work quite accurate for ecutwfc
30ry  to 50ry, a choice of 35-40ry is usually conservative,
however to converge the stress tensor well (especially for GGA
functionals) you may need a 6 to 10 times higher density cutoff.
once you have those converged to an accuracy that you are comfortable
with, you can start the relaxation. it might be more efficient to
start the relaxation with less accurate choice of parameters and
then crank them up when you're getting close to the minimum.

DS> I tried several values for dt (50 -- 300) and did the
DS> calculation with lower 

there are a bunch of strategies to make vc-relax work efficiently,
e.g. use the same mass for all atoms. the value of dt has to be
chosen to integrate the equations of motions in that case correctly,
i.e. it is usually determined by the smallest mass in the system.
note that also the fictitious mass for the cell dynamics is related
to that. check out the material at.

http://www.vlab.msi.umn.edu/events/lecture.shtml

DS> ecutwfc = 30 , ecutrho = 120 ,
DS> in the last weeks. I also calculated 5 times longer
DS> than the actual 78 hours, but nothing changed the
DS> behaviour, that the total force is not going down
DS> below approx. 0.02
DS> 
DS> Perhaps somebody can help.
DS> 
DS> Thanks a lot, Detlef
DS> 
DS> P.S.: I have strong evidence for unusual mail problem
DS> with the list :-)

you have to make certain, that you always use the correct
sender address (not only the from line) which has to be the
one you are subscribed with. there are hundreds of people 
on this list that have no problem. most reported problems
with mailing lists, where you have to be subscribed to be
able to post are related to this. these days also a lot of
mailing list mails are 'eaten' by overly eager spam filters
(since mailing lists are essentially using a similar distribution
mechanism as most spam does).

gruessle,
   axel.


DS> 
DS> --- Paolo Giannozzi <giannozz at nest.sns.it> schrieb:
DS> 
DS> > 
DS> > On Feb 15, 2007, at 18:23 , Detlef Schmicker wrote:
DS> > 
DS> > > (In case an list administrator reads this, I can
DS> > send the
DS> > > error messages to him).
DS> > 
DS> > unless you have solid evidence that it is not the
DS> > usual
DS> > problem (i.e. e-mail mismatch), please don't waste
DS> > your
DS> > time and mine
DS> > 
DS> > >                      ecutwfc = 50 ,
DS> > >                      ecutrho = 190 ,
DS> > 
DS> > not good: for USPP, ecutrho should be larger than
DS> > 4*ecutwfc
DS> > 
DS> > Paolo
DS> > ---
DS> > Paolo Giannozzi, Democritos and University of Udine,
DS> > Italy
DS> > 
DS> > 
DS> > _______________________________________________
DS> > Pw_forum mailing list
DS> > Pw_forum at pwscf.org
DS> > http://www.democritos.it/mailman/listinfo/pw_forum
DS> > 
DS> 
DS> 
DS> 
DS> 
DS> 
DS> 	
DS> 		
DS> ___________________________________________________________ 
DS> Der fr?he Vogel f?ngt den Wurm. Hier gelangen Sie zum neuen Yahoo! Mail: http://mail.yahoo.de
DS> _______________________________________________
DS> Pw_forum mailing list
DS> Pw_forum at pwscf.org
DS> http://www.democritos.it/mailman/listinfo/pw_forum
DS> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From rcjhawk at gmail.com  Mon Feb 19 15:36:43 2007
From: rcjhawk at gmail.com (Michael Mehl)
Date: Mon, 19 Feb 2007 09:36:43 -0500
Subject: [Pw_forum] Can anyone tell me the structure of In2S3
In-Reply-To: <45D573E6.5040509@lg.ehu.es>
References: <189239.25898.qm@web8327.mail.in.yahoo.com> 	<45D4D206.9020409@anl.gov> <45D51693.6030206@gmail.com> <45D573E6.5040509@lg.ehu.es>
Message-ID: <45D9B5FB.1050108@gmail.com>

Thanks to Miguel's help, beta-In2S3 is now online at

http://cst-www.nrl.navy.mil/lattice/struk/bIn2S3.html

and that's probably enough of this for this list.  Please send requests 
for further entries into the Crystal Structures database to the address 
at the web-site, along with enough information so that I can actually 
reconstruct the unit cell.  And thank you, Miguel.


Miguel Mart?nez Canales wrote:
> Dear Michael,
> 
> Michael Mehl escribi?:
>> Well, this would work, if _I_ knew the structure of In2S3.  If someone 
>> figures it out, send the structural information to my work address 
>> (mehl at dave.nrl.navy.mil) and I'll put it on the web page.
> 
> The ICSD is a good place to look for structures. It requires 
> subscription. However, the two structures of In2 S3 listed in their 
> database are:
> 
> a) Revue de Chimie Minerale (1987) 24, 10-21
> Space group FD3-MZ (227)
> Lattice parametres:
> 10.774(2), 10.774(2), 10.774(2), 90., 90., 90
> 
> Atomic positions:
> In1 (8a)    0.125    0.125    0.125
> In2 (16d)    0.5    0.5    0.5
> S1 (32e)    0.2576(1)    0.2576(1)    0.2576(1)
>     
> b) Physik (2004) 350, e383-e385
> Space group I41/AMDZ (141)
> Lattice parametres:
> 7.6172(6), 7.6172(6), 32.3307(8), 90., 90., 90.
> 
> Atomic positions:
> In1 (8c)    0.    0.    0.
> In2 (16h)    0.    -0.0201(2)    0.3324(1)
> In3 (8e)    0.    0.250    0.2044(1)
> S1 (16h)    0.    -0.016(1)    0.2457(3)
> S2 (16h)    0.    0.006(1)    0.0859(3)
> S3 (16h)    0.    0.0333(9)    0.4164(3)
> 
> 
> 
> 


-- 
					mjm
					http://hawknotes.blogspot.com/



From jiaanyan at gmail.com  Mon Feb 19 18:53:09 2007
From: jiaanyan at gmail.com (Jia-An Yan)
Date: Mon, 19 Feb 2007 12:53:09 -0500
Subject: [Pw_forum] question about band-decomposed charge density plot
Message-ID: <6581de880702190953x35914beaoa82bc892f4922aaa@mail.gmail.com>

Dear PWscf users,

I would like to plot the charge density for a band at one special k-point.
In the input file I need to specify plot_num= 7, and kband as well as kpoint
index. Should these index number be the same as that in the scf
calculation?  How can I get the charge density output for the k-point not in
the scf k-grid? Any hint is greatly appreciated!

Best,
Jia-An Yan
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From sagars_daya at yahoo.co.in  Mon Feb 19 19:17:35 2007
From: sagars_daya at yahoo.co.in (Daya sagar)
Date: Mon, 19 Feb 2007 18:17:35 +0000 (GMT)
Subject: [Pw_forum] Can anyone tell me the structure of In2S3
In-Reply-To: <45D573E6.5040509@lg.ehu.es>
Message-ID: <645387.28698.qm@web8322.mail.in.yahoo.com>

Dear Michael,
   
     Thanks a lot for the help regarding the structure for In2S3.
   
  Thank you.
   
  Regards,
  Dayasagar.

Miguel Mart?nez Canales <wmbmacam at lg.ehu.es> wrote:
  Dear Michael,

Michael Mehl escribi?:
> Well, this would work, if _I_ knew the structure of In2S3. If someone 
> figures it out, send the structural information to my work address 
> (mehl at dave.nrl.navy.mil) and I'll put it on the web page.

The ICSD is a good place to look for structures. It requires subscription. 
However, the two structures of In2 S3 listed in their database are:

a) Revue de Chimie Minerale (1987) 24, 10-21
Space group FD3-MZ (227)
Lattice parametres:
10.774(2), 10.774(2), 10.774(2), 90., 90., 90

Atomic positions:
In1 (8a) 0.125 0.125 0.125
In2 (16d) 0.5 0.5 0.5
S1 (32e) 0.2576(1) 0.2576(1) 0.2576(1)

b) Physik (2004) 350, e383-e385
Space group I41/AMDZ (141)
Lattice parametres:
7.6172(6), 7.6172(6), 32.3307(8), 90., 90., 90.

Atomic positions:
In1 (8c) 0. 0. 0.
In2 (16h) 0. -0.0201(2) 0.3324(1)
In3 (8e) 0. 0.250 0.2044(1)
S1 (16h) 0. -0.016(1) 0.2457(3)
S2 (16h) 0. 0.006(1) 0.0859(3)
S3 (16h) 0. 0.0333(9) 0.4164(3)




-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax: +34 94 601 3500
Tlf: +34 94 601 5437
----------------------------------------

"If you have an apple and I have an apple and
we exchange these apples then you and I will
still each have one apple. But if you have an
idea and I have an idea and we exchange these
ideas, then each of us will have two ideas."

George Bernard Shaw

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum


 				
---------------------------------
 Here?s a new way to find what you're looking for - Yahoo! Answers 
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From amallahmad at gmail.com  Tue Feb 20 10:41:20 2007
From: amallahmad at gmail.com (Amall Ramanathan)
Date: Tue, 20 Feb 2007 11:41:20 +0200
Subject: [Pw_forum] 3.2 executables
In-Reply-To: <177859.34904.qm@web23309.mail.ird.yahoo.com>
References: <2b3ae3e50702190307m537516ddse110ec7822faa67d@mail.gmail.com>
	 <177859.34904.qm@web23309.mail.ird.yahoo.com>
Message-ID: <2b3ae3e50702200141s20fb72a9iac640155e611b98d@mail.gmail.com>

Hi,
Thanks for your email. I do not have a Fortran compiler thats why I was
interested if somebody who has compiled and has the executables in the bin
directory of pwscf on his comuter for version 3.2 could send me
the executables as a zipped attachment to my email. Thanks, keep in touch.
Amall*,*
amallahmad at gmail.com

On 2/19/07, halim said <halim_said04 at yahoo.fr> wrote:
>
> Hi,
>
> I would like please to ask you, do you have compiler 90 fortran in your
> machine, could you please give me informations which compiler do you have in
> your machine, also do you have packages for algebra optimizations.
>
> Could you give me these informations, may be I could help.
>
> If you have compiler intel fortran and mkl libraries are in your pc, every
> thing is fine.
>
> just what you need to get the excecutable, type:
>
> ./configure (first step)
>
> make pw (second step)
>
> if you want to compile just pw code otherwise for comipling every thing
> you should type make all.
>
> I am looking forward your email.
>
> Regards,
>
> Halim
>
>
>
> *Amall Ramanathan <amallahmad at gmail.com>* a ?crit :
>
> Hi,
> I am a new user and would appreciate it if aybody who has complied pwscf
> version 3.2 for a  sequential pentium 4 machine under linux can send me
> only the executables bin folder in zip or tar format as a attachment to my
> email or please put it in the pwscf.org home so that I and anybody else in
> need of it can download it.
> Thanks,
> Amall
> amallahmad at gmail.com
>
>
>  ------------------------------
> D?couvrez une nouvelle fa?on d'obtenir des r?ponses ? toutes vos questions
> ! Profitez des connaissances, des opinions et des exp?riences des
> internautes sur Yahoo! Questions/R?ponses<http://fr.rd.yahoo.com/evt=42054/*http://fr.answers.yahoo.com>.
>
>
>
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From marcel at physik.tu-berlin.de  Tue Feb 20 11:02:04 2007
From: marcel at physik.tu-berlin.de (Marcel Mohr)
Date: Tue, 20 Feb 2007 11:02:04 +0100 (CET)
Subject: [Pw_forum] 3.2 executables
In-Reply-To: <2b3ae3e50702200141s20fb72a9iac640155e611b98d@mail.gmail.com>
References: <2b3ae3e50702190307m537516ddse110ec7822faa67d@mail.gmail.com> 
 <177859.34904.qm@web23309.mail.ird.yahoo.com>
 <2b3ae3e50702200141s20fb72a9iac640155e611b98d@mail.gmail.com>
Message-ID: <20070220105045.M57406@rosa.physik-pool.TU-Berlin.DE>

Hi

The intel fortran and c compiler are free for non-commercial. You can 
download them.

Here, the compilation of pw was 
1.) really easy (the configure script does everything)
2.) not portable, due to some linked libraries (somebody who has 
statically linked, can probably overcome this)

In the current version the graphical user interface (pwgui) is missing, so 
maybe try espresso-3.1.1 (for pwgui) and espresso-3.2.1 for newest 
version.

Kind Regards

Marcel

________________________________________________________________________
Marcel Mohr			Institut f?r Festk?rperphysik, TU Berlin
marcel at physik.tu-berlin.de	Sekr. PN 5-4
TEL: +49-30-314 24442		Hardenbergstr. 36
FAX: +49-30-314 27705		10623 Berlin


On Tue, 20 Feb 2007, Amall Ramanathan wrote:

> Hi,
> Thanks for your email. I do not have a Fortran compiler thats why I was
> interested if somebody who has compiled and has the executables in the bin
> directory of pwscf on his comuter for version 3.2 could send me
> the executables as a zipped attachment to my email. Thanks, keep in touch.
> Amall*,*
> amallahmad at gmail.com
>
> On 2/19/07, halim said <halim_said04 at yahoo.fr> wrote:
>> 
>> Hi,
>> 
>> I would like please to ask you, do you have compiler 90 fortran in your
>> machine, could you please give me informations which compiler do you have 
>> in
>> your machine, also do you have packages for algebra optimizations.
>> 
>> Could you give me these informations, may be I could help.
>> 
>> If you have compiler intel fortran and mkl libraries are in your pc, every
>> thing is fine.
>> 
>> just what you need to get the excecutable, type:
>> 
>> ./configure (first step)
>> 
>> make pw (second step)
>> 
>> if you want to compile just pw code otherwise for comipling every thing
>> you should type make all.
>> 
>> I am looking forward your email.
>> 
>> Regards,
>> 
>> Halim
>> 
>> 
>> 
>> *Amall Ramanathan <amallahmad at gmail.com>* a ?crit :
>> 
>> Hi,
>> I am a new user and would appreciate it if aybody who has complied pwscf
>> version 3.2 for a  sequential pentium 4 machine under linux can send me
>> only the executables bin folder in zip or tar format as a attachment to my
>> email or please put it in the pwscf.org home so that I and anybody else in
>> need of it can download it.
>> Thanks,
>> Amall
>> amallahmad at gmail.com
>> 
>>
>>  ------------------------------
>> D?couvrez une nouvelle fa?on d'obtenir des r?ponses ? toutes vos questions
>> ! Profitez des connaissances, des opinions et des exp?riences des
>> internautes sur Yahoo! 
>> Questions/R?ponses<http://fr.rd.yahoo.com/evt=42054/*http://fr.answers.yahoo.com>.
>> 
>> 
>> 
>

From wmbmacam at lg.ehu.es  Tue Feb 20 12:44:53 2007
From: wmbmacam at lg.ehu.es (=?UTF-8?B?TWlndWVsIE1hcnTDrW5leiBDYW5hbGVz?=)
Date: Tue, 20 Feb 2007 12:44:53 +0100
Subject: [Pw_forum] Removed pseudopotentials
Message-ID: <45DADF35.1060205@lg.ehu.es>

Dear pwscf users and developers,

I've been browsing the pseudopotential database as of late, and I've 
noticed that Li.pbe-s-van_ak.UPF has been removed due to wrong phonon 
results. There are other very similar pseudopotentials, whose main 
difference, apart from F_xc,  seems to be a slightly different occupation 
(2s0.80 2p0.20 agains 2s0.95 2p0.05). I suspect that, being so similar, 
these pseudopotentials might share the same problem. Have these been tested 
in the same environment than the PBE pseudopotential? If the answer is 
negative, I will test them as long as someone tells me in which condition 
the PBE pseudo failed.

On a similar note, I suspect that Ge.pw91-n-van.UPF may also give wrong 
phonon results (negative frequencies of the fcc phase at ambient pressure), 
but I will send a script in a couple of minutes. I'll of course share my 
results.

Miguel

-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

    George Bernard Shaw



From akohlmey at cmm.chem.upenn.edu  Tue Feb 20 12:55:02 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Tue, 20 Feb 2007 06:55:02 -0500 (EST)
Subject: [Pw_forum] 3.2 executables
In-Reply-To: <20070220105045.M57406@rosa.physik-pool.TU-Berlin.DE>
Message-ID: <Pine.LNX.4.44.0702200650020.18022-100000@localhost.localdomain>

On Tue, 20 Feb 2007, Marcel Mohr wrote:

MM> Hi
MM> 
MM> The intel fortran and c compiler are free for non-commercial. You can 
MM> download them.
MM> 
MM> Here, the compilation of pw was 
MM> 1.) really easy (the configure script does everything)
MM> 2.) not portable, due to some linked libraries (somebody who has 
MM> statically linked, can probably overcome this)

please note that due to the way the system libraries
work on linux, static binaries are _less_ portable
than dynamically linked ones. you get best portability
by linking 'semi-static', i.e. you link everything
but libc statically and do so on a very old machine
(libc is backward- but not forward-compatible).

that being said, the argument of not having a fortran
compiler is weak and installing one, e.g. g95, is
straightforward. 

cheers,
   axel.

MM> 
MM> In the current version the graphical user interface (pwgui) is missing, so 
MM> maybe try espresso-3.1.1 (for pwgui) and espresso-3.2.1 for newest 
MM> version.
MM> 
MM> Kind Regards
MM> 
MM> Marcel
MM> 
MM> ________________________________________________________________________
MM> Marcel Mohr			Institut f?r Festk?rperphysik, TU Berlin
MM> marcel at physik.tu-berlin.de	Sekr. PN 5-4
MM> TEL: +49-30-314 24442		Hardenbergstr. 36
MM> FAX: +49-30-314 27705		10623 Berlin
MM> 
MM> 
MM> On Tue, 20 Feb 2007, Amall Ramanathan wrote:
MM> 
MM> > Hi,
MM> > Thanks for your email. I do not have a Fortran compiler thats why I was
MM> > interested if somebody who has compiled and has the executables in the bin
MM> > directory of pwscf on his comuter for version 3.2 could send me
MM> > the executables as a zipped attachment to my email. Thanks, keep in touch.
MM> > Amall*,*
MM> > amallahmad at gmail.com
MM> >
MM> > On 2/19/07, halim said <halim_said04 at yahoo.fr> wrote:
MM> >> 
MM> >> Hi,
MM> >> 
MM> >> I would like please to ask you, do you have compiler 90 fortran in your
MM> >> machine, could you please give me informations which compiler do you have 
MM> >> in
MM> >> your machine, also do you have packages for algebra optimizations.
MM> >> 
MM> >> Could you give me these informations, may be I could help.
MM> >> 
MM> >> If you have compiler intel fortran and mkl libraries are in your pc, every
MM> >> thing is fine.
MM> >> 
MM> >> just what you need to get the excecutable, type:
MM> >> 
MM> >> ./configure (first step)
MM> >> 
MM> >> make pw (second step)
MM> >> 
MM> >> if you want to compile just pw code otherwise for comipling every thing
MM> >> you should type make all.
MM> >> 
MM> >> I am looking forward your email.
MM> >> 
MM> >> Regards,
MM> >> 
MM> >> Halim
MM> >> 
MM> >> 
MM> >> 
MM> >> *Amall Ramanathan <amallahmad at gmail.com>* a ?crit :
MM> >> 
MM> >> Hi,
MM> >> I am a new user and would appreciate it if aybody who has complied pwscf
MM> >> version 3.2 for a  sequential pentium 4 machine under linux can send me
MM> >> only the executables bin folder in zip or tar format as a attachment to my
MM> >> email or please put it in the pwscf.org home so that I and anybody else in
MM> >> need of it can download it.
MM> >> Thanks,
MM> >> Amall
MM> >> amallahmad at gmail.com
MM> >> 
MM> >>
MM> >>  ------------------------------
MM> >> D?couvrez une nouvelle fa?on d'obtenir des r?ponses ? toutes vos questions
MM> >> ! Profitez des connaissances, des opinions et des exp?riences des
MM> >> internautes sur Yahoo! 
MM> >> Questions/R?ponses<http://fr.rd.yahoo.com/evt=42054/*http://fr.answers.yahoo.com>.
MM> >> 
MM> >> 
MM> >> 
MM> >

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From chen_shao_hua197 at yahoo.com.tw  Thu Feb 22 11:04:57 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Thu, 22 Feb 2007 18:04:57 +0800 (CST)
Subject: [Pw_forum] error message when calculated the phonon freqency
Message-ID: <356138.3860.qm@web73004.mail.tp2.yahoo.com>

Dear members,
When I calculated the phonon freqency.The error
message showed up
"** On entry to ZHPEV  parameter number  1 had an
illegal value"

Does anyone know what it means ?

Best Regards
max

___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/


From giannozz at nest.sns.it  Thu Feb 22 11:15:15 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 22 Feb 2007 11:15:15 +0100
Subject: [Pw_forum] Use -npool with ph.x?
In-Reply-To: <45D5D643.20505@lg.ehu.es>
References: <45D5D643.20505@lg.ehu.es>
Message-ID: <DB42232E-9E34-4190-BA84-F906E7C2476C@nest.sns.it>


On Feb 16, 2007, at 17:05 , Miguel Mart?nez Canales wrote:

> the problem seems to arise whenever I call ph.x with the "-npool"  
> suffix.

please try the attached patch (wrt 3.2.1)

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy
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From afloris at physik.fu-berlin.de  Thu Feb 22 11:50:07 2007
From: afloris at physik.fu-berlin.de (Andrea Floris)
Date: Thu, 22 Feb 2007 11:50:07 +0100 (CET)
Subject: [Pw_forum] phonon elph espresso 3.2
Message-ID: <Pine.LNX.4.58.0702221125250.24990@g32.physik.fu-berlin.de>


Dear all,

I am encountering a problem in the phonon-e-ph calculation in the version
3.2. I previous versions I was using the q list given in the script "by
hand". In espresso 3.2 this is still possible, using ldisp=.false.
For some reason (see below) I wanto to give the q list by hand but I
want to  profit of the possibility to obtain (via the interpolation
made in lint.f90) more converged phonon linewithts (gammas) and via the
interpolation of the latter, through q2r and so on, a more converged
Eliashberg function a2F.

For Al I use ldisp=.false. and  a single q qpoint coming from a
grid q_phonon=  2 2 2;  k_fit= 8 8 8 and k_phonon = 4 4 4
(where k_fit and  k_phonon are the meshes of the dense and coarse grids of
the scf calculations with  la2F = .true. and  la2F = .false.
respectively). In this case the requirements mentioned in previous mails
of the forum are satisfied, namely:

1) k_fit/q_phonon = 4 = integer  (compatible k_fit and q grids otherwise
   e.g. the
   \epsilon_(k_fit+q) (for the elph calculation) are not found in the
   dense grid, right?)


2) k_fit/ k_phonon = 2 = integer (is this condition necessary? Does  the
phonon code really perform
a band calculation in to get the \epsilon_(k_phonon+q)? Or it simply reads
all the \epsilon_(k_phonon+q) from the \epsilon_(k_fit)?


3) another condition mentioned
k_fit/(k_phonon + q_phonon)  it means really 8/(4+2) ?? (it would not be
satisfied in this case)

In any case with this meshes I get the error
          1           2           4

  0.500000000000000      -0.500000000000000       0.500000000000000
 -0.250000000000000       0.250000000000000      -0.250000000000000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_init : error #         1
     wrong order of k points

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


If I use, instead, ldisp=.true., everything is fine even if k_fit/k_phonon
is not an integer. (but of course k_fit/q_phonon must be integer).

Is it a bug of espresso 3.2 or there is something that I don't understand?
Sometime when one wants to perform phonon-e-ph calculation in the
Brillouin zone BZ, it is
faster to divide by hand the q's (i.e. paralelizing by hand:), and then
compute in parallel each q. That's why the option ldisp=.false. can be
useful also in the contest of an a2F calculation, in which by definition
one needs the q's in BZ.
Many thanks for your answer.
Andrea





--
 Andrea Floris
 Institut f"ur Theoretische Physik
 Freie Universit"at Berlin
 Arnimallee 14
 D-14195 Berlin
 Germany
 Tel ++49-30-838-53029
 Fax ++49-30-838-55258
 e-mail: afloris at physik.fu-berlin.de


From wmbmacam at lg.ehu.es  Thu Feb 22 16:16:09 2007
From: wmbmacam at lg.ehu.es (=?ISO-8859-1?Q?Miguel_Mart=EDnez_Canales?=)
Date: Thu, 22 Feb 2007 16:16:09 +0100
Subject: [Pw_forum] Use -npool with ph.x?
In-Reply-To: <DB42232E-9E34-4190-BA84-F906E7C2476C@nest.sns.it>
References: <45D5D643.20505@lg.ehu.es> <DB42232E-9E34-4190-BA84-F906E7C2476C@nest.sns.it>
Message-ID: <45DDB3B9.7070002@lg.ehu.es>

MM> the problem seems to arise whenever I call ph.x with the "-npool" suffix

PG> please try the attached patch (wrt 3.2.1)


Thank you very much for the patch, Paolo. I've been compiling it (a couple 
of files, namely exx.f90 and electrons.f90 don't seem to like -O2 with 
ifort 9.1) and will submit results as soon as possible.



-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

    George Bernard Shaw



From giannozz at nest.sns.it  Thu Feb 22 18:09:01 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 22 Feb 2007 18:09:01 +0100
Subject: [Pw_forum] error message when calculated the phonon freqency
In-Reply-To: <356138.3860.qm@web73004.mail.tp2.yahoo.com>
References: <356138.3860.qm@web73004.mail.tp2.yahoo.com>
Message-ID: <41FE3C80-77D0-4F27-AA07-D14650BB417A@nest.sns.it>

On Feb 22, 2007, at 11:04 , ? ?? wrote:

> Dear members,
> When I calculated the phonon freqency.The error
> message showed up
> "** On entry to ZHPEV  parameter number  1 had an
> illegal value"
>
> Does anyone know what it means ?

it is explained both in the users' guide and in several
messages you can find by searching the mailing list
archives.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From chen_shao_hua197 at yahoo.com.tw  Fri Feb 23 10:24:55 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Fri, 23 Feb 2007 17:24:55 +0800 (CST)
Subject: [Pw_forum] error message when calculated the phonon freqency
In-Reply-To: <41FE3C80-77D0-4F27-AA07-D14650BB417A@nest.sns.it>
Message-ID: <805933.41289.qm@web73006.mail.tp2.yahoo.com>

Dear Paolo,
I compiled the QE-3.2 on IBM P690 .
I  searching the mailing list archives and it showed
below:


> > > There is Paolo's comments on this: 
> > > >ESSL contains a version of ZHPEV  that is
> > > incompatible 
> > > > with ZHPEV provided by LAPACK. If __AIX is
> > defined,
> > > > the former is used.
> > > > Load ESSL before LAPACK.
> > > 
> > > Try to follow this advice, i.e. recompile PWSCF
> > with
> > > options -lessl -llapack.
> > > 
> > > Bests,
> > > Eyvaz.

So I tried to rewrite the part of the make.sys as
below:

BLAS_LIBS      = -lessl
LAPACK_LIBS    =  ../flib/lapack.a -lessl -llapack

note: I added "-lessl -llapack"
Then I "make all",but no *.x in bin/
Where did I wrong  with that new setting ?

P.S. the origional make.sys can let me make pw ,ph ...
well.
max


--- Paolo Giannozzi <giannozz at nest.sns.it> ??

> 
> On Feb 22, 2007, at 11:04 , ? ?? wrote:
> 
> > Dear members,
> > When I calculated the phonon freqency.The error
> > message showed up
> > "** On entry to ZHPEV  parameter number  1 had an
> > illegal value"
> >
> > Does anyone know what it means ?
> 
> it is explained both in the users' guide and in
> several
> messages you can find by searching the mailing list
> archives.
> 
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine,
> Italy
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/


From akohlmey at cmm.chem.upenn.edu  Fri Feb 23 15:00:24 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Fri, 23 Feb 2007 09:00:24 -0500 (EST)
Subject: [Pw_forum] error message when calculated the phonon freqency
In-Reply-To: <805933.41289.qm@web73006.mail.tp2.yahoo.com>
Message-ID: <Pine.LNX.4.44.0702230859350.12070-100000@localhost.localdomain>

On Fri, 23 Feb 2007, [big5] ?? ???? wrote:

> Dear Paolo,
> I compiled the QE-3.2 on IBM P690 .
> I  searching the mailing list archives and it showed
> below:
> 
> 
> > > > There is Paolo's comments on this: 
> > > > >ESSL contains a version of ZHPEV  that is
> > > > incompatible 
> > > > > with ZHPEV provided by LAPACK. If __AIX is
> > > defined,
> > > > > the former is used.
> > > > > Load ESSL before LAPACK.
> > > > 
> > > > Try to follow this advice, i.e. recompile PWSCF
> > > with
> > > > options -lessl -llapack.
> > > > 
> > > > Bests,
> > > > Eyvaz.
> 
> So I tried to rewrite the part of the make.sys as
> below:
> 
> BLAS_LIBS      = -lessl
> LAPACK_LIBS    =  ../flib/lapack.a -lessl -llapack
> 
> note: I added "-lessl -llapack"
> Then I "make all",but no *.x in bin/
> Where did I wrong  with that new setting ?

well, there must have been some error messages.
without telling us what they were, nobody can help you.

axel.


> 
> P.S. the origional make.sys can let me make pw ,ph ...
> well.
> max
> 
> 
> --- Paolo Giannozzi <giannozz at nest.sns.it> ???G
> 
> > 
> > On Feb 22, 2007, at 11:04 , ?? ???? wrote:
> > 
> > > Dear members,
> > > When I calculated the phonon freqency.The error
> > > message showed up
> > > "** On entry to ZHPEV  parameter number  1 had an
> > > illegal value"
> > >
> > > Does anyone know what it means ?
> > 
> > it is explained both in the users' guide and in
> > several
> > messages you can find by searching the mailing list
> > archives.
> > 
> > Paolo
> > ---
> > Paolo Giannozzi, Democritos and University of Udine,
> > Italy
> > 
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> 
> ___________________________________________________ 
>  ?z???????Y???q ?? ???q?B?T???B?????B?u?@?@???d?w?I 
>  http://messenger.yahoo.com.tw/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From chen_shao_hua197 at yahoo.com.tw  Sun Feb 25 19:43:47 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Mon, 26 Feb 2007 02:43:47 +0800 (CST)
Subject: [Pw_forum] error message when calculated the phonon freqency
Message-ID: <345581.58444.qm@web73015.mail.tp2.yahoo.com>

Dear members,
Sorry that I forgot to post the error message last
time.
If the setting is (origional)
LAPACK_LIBS    =  ../flib/lapack.a
then got error-message1 at the attatched file.
And get some *.x ,not all.
 
If the setting is 
LAPACK_LIBS    =  ../flib/lapack.a -lessl -llapack
then got error-message2 at the attatched file.
No *.x produced.

Other settings the same in make.sys

Best Wishs
max

___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/
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From chen_shao_hua197 at yahoo.com.tw  Sun Feb 25 19:54:30 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Mon, 26 Feb 2007 02:54:30 +0800 (CST)
Subject: Fwd: Re: [Pw_forum] error message when calculated the phonon freqency
Message-ID: <844929.91578.qm@web73006.mail.tp2.yahoo.com>

Dear members,
Sorry that I forgot to post the error message last
time.
If the setting is (origional)
LAPACK_LIBS    =  ../flib/lapack.a
then got error-message1 at the attatched file.
And get some *.x ,not all.
 
If the setting is 
LAPACK_LIBS    =  ../flib/lapack.a -lessl -llapack
then got error-message2 at the attatched file.
No *.x produced.

Other settings the same in make.sys

Best Wishs
max

___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/
-------------- next part --------------
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Subject: Re: [Pw_forum] error message when calculated the phonon freqency
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From akohlmey at cmm.chem.upenn.edu  Sun Feb 25 20:19:07 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Sun, 25 Feb 2007 14:19:07 -0500 (EST)
Subject: [Pw_forum] error message when calculated the phonon freqency
In-Reply-To: <345581.58444.qm@web73015.mail.tp2.yahoo.com>
Message-ID: <Pine.LNX.4.44.0702251411370.12070-100000@localhost.localdomain>

On Mon, 26 Feb 2007, [big5] ?? ???? wrote:

> Dear members,
> Sorry that I forgot to post the error message last
> time.
> If the setting is (origional)
> LAPACK_LIBS    =  ../flib/lapack.a
> then got error-message1 at the attatched file.
> And get some *.x ,not all.

this is a trivial error (please _read_ the error messages).
your pw2wannier.f90 file has some ^M characters, 
that the ibm compiler does not like (dos/windows adds a 
carriage return to the unix newline character, ^J) 
remedy:

mv pw2wannier.f90 pw2wannier.f90.orig
tr -d \\015 < pw2wannier.f90.orig > pw2wannier.f90 


> If the setting is 
> LAPACK_LIBS    =  ../flib/lapack.a -lessl -llapack
> then got error-message2 at the attatched file.

the error message is very obvious. if you do not have
a liblapack.a library (or provide a path to it via
the -L linker flag), the linker will complain about
not finding it. please check your installation,
talk to your sysadmin, or compile lapack yourself.

axel.

> No *.x produced.
> 
> Other settings the same in make.sys
> 
> Best Wishs
> max
> 
> ___________________________________________________ 
>  ?z???????Y???q ?? ???q?B?T???B?????B?u?@?@???d?w?I 
>  http://messenger.yahoo.com.tw/

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From giannozz at nest.sns.it  Mon Feb 26 11:19:47 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 26 Feb 2007 11:19:47 +0100
Subject: [Pw_forum] error message when calculated the phonon freqency
In-Reply-To: <345581.58444.qm@web73015.mail.tp2.yahoo.com>
References: <345581.58444.qm@web73015.mail.tp2.yahoo.com>
Message-ID: <E6631654-297A-4DA4-8110-C5DD24F89920@nest.sns.it>

On Feb 25, 2007, at 19:43 , ? ?? wrote:

> If the setting is
> LAPACK_LIBS    =  ../flib/lapack.a -lessl -llapack
> then got error-message2 at the attatched file.
> No *.x produced.

LAPACK_LIB=../flib/lapack.a
BLAS_LIB=-lessl
should be good

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From jhashemifar at gmail.com  Mon Feb 26 11:23:12 2007
From: jhashemifar at gmail.com (Javad hashemifar)
Date: Mon, 26 Feb 2007 11:23:12 +0100
Subject: [Pw_forum] relaxation and symmetry
Message-ID: <2fb18d9f0702260223q81fd165r1847296f7810ed16@mail.gmail.com>

Dear Espresso users

Does the relaxation procedure obeys the symmetry of the initial atomic
configuration?
I mean during the relaxation process, forces acting on atoms could
move them in such a way that change the symmetry of the system.

Javad Hashemifar
-- 
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
---------------------------------------------------------------------------


From giannozz at nest.sns.it  Mon Feb 26 11:44:51 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 26 Feb 2007 11:44:51 +0100
Subject: [Pw_forum] error message when calculated the phonon freqency
In-Reply-To: <E6631654-297A-4DA4-8110-C5DD24F89920@nest.sns.it>
References: <345581.58444.qm@web73015.mail.tp2.yahoo.com> <E6631654-297A-4DA4-8110-C5DD24F89920@nest.sns.it>
Message-ID: <BB32D500-F9D4-4F6A-8FB5-3201504FC5F8@nest.sns.it>

On Feb 26, 2007, at 11:19 , Paolo Giannozzi wrote:

> LAPACK_LIB=../flib/lapack.a
> BLAS_LIB=-lessl
> should be good

well, not really:
LAPACK_LIB=-lessl ../flib/lapack.a
BLAS_LIBS=
should be good, together with -D__ESSL in DFLAGS and
FDFLAGS

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From d.schmicker at yahoo.de  Mon Feb 26 13:14:36 2007
From: d.schmicker at yahoo.de (Detlef Schmicker)
Date: Mon, 26 Feb 2007 13:14:36 +0100
Subject: [Pw_forum] relaxation and symmetry
In-Reply-To: <2fb18d9f0702260223q81fd165r1847296f7810ed16@mail.gmail.com>
References: <2fb18d9f0702260223q81fd165r1847296f7810ed16@mail.gmail.com>
Message-ID: <1172492077.20348.1.camel@localhost>

Hallo Javad,

my experience is, that the symmetry is not changed, during relaxation if
you do not set nosym to .true. .
I used it with vc-relax and it behaved this way.

Detlef



Am Montag, den 26.02.2007, 11:23 +0100 schrieb Javad hashemifar:
> Dear Espresso users
> 
> Does the relaxation procedure obeys the symmetry of the initial atomic
> configuration?
> I mean during the relaxation process, forces acting on atoms could
> move them in such a way that change the symmetry of the system.
> 
> Javad Hashemifar



From wangjunjie1981_0 at 163.com  Mon Feb 26 14:58:21 2007
From: wangjunjie1981_0 at 163.com (wangjunjie1981_0)
Date: Mon, 26 Feb 2007 21:58:21 +0800 (CST)
Subject: [Pw_forum] missing q-point(s)! error in phonon calculation
Message-ID: <123264521.557081172498301052.JavaMail.root@bj163app92.163.com>

 error in q2r.out
   reading dyn.mat. from file
 dis.dynG
 macroscopic fields =  T
   5.93195   0.00000   0.00000
   0.00000   5.93195   0.00000
   0.00000   0.00000   5.43804
  na=             1
   0.91901   0.00000   0.00000
   0.00000   0.91901   0.00000
   0.00000   0.00000   1.00306
  na=             2
   0.89691   0.00000   0.00000
   0.00000   0.89691   0.00000
   0.00000   0.00000   0.41895
  na=             3
   0.89691   0.00000   0.00000
   0.00000   0.89691   0.00000
   0.00000   0.00000   0.41895
  na=             4
  -2.71321   0.00000   0.00000
   0.00000  -2.71321   0.00000
   0.00000   0.00000  -1.84182
  nqs=             1
 q=   0.00000000  0.00000000  0.00000000
  reading dyn.mat. from file
 dis.dyn_2
  nqs=             6
 q=   0.25000000  0.14433760  0.00000000
 q=   0.25000000 -0.14433760  0.00000000
 q=  -0.25000003  0.14433755  0.00000000
 q=   0.00000003 -0.28867515  0.00000000
 q=  -0.25000003 -0.14433755  0.00000000
 q=   0.00000003  0.28867515  0.00000000
  reading dyn.mat. from file
 dis.dyn_3
  nqs=             3
 q=   0.50000000  0.28867510  0.00000000
 q=   0.50000000 -0.28867510  0.00000000
 q=  -0.00000003 -0.57735025  0.00000000
  reading dyn.mat. from file
 dis.dyn_4
  nqs=             6
 q=   0.25000000  0.43301270  0.00000000
 q=   0.25000000 -0.43301270  0.00000000
 q=  -0.50000000  0.00000000  0.00000000
 q=  -0.25000000 -0.43301270  0.00000000
 q=  -0.25000000  0.43301270  0.00000000
 q=   0.50000000  0.00000000  0.00000000
  reading dyn.mat. from file
 dis.dyn_5
  nqs=             2
 q=   0.00000000  0.00000000  0.23408280
 q=   0.00000000  0.00000000 -0.23408280
  reading dyn.mat. from file
 dis.dyn_6
  nqs=             6
 q=   0.25000000  0.14433760  0.23408280
 q=   0.25000000 -0.14433760 -0.23408280
 q=  -0.25000003  0.14433755  0.23408280
 q=   0.00000003 -0.28867515  0.23408280
 q=  -0.25000003 -0.14433755 -0.23408280
 q=   0.00000003  0.28867515 -0.23408280
  reading dyn.mat. from file
 dis.dyn_7
  nqs=             6
 q=   0.50000000  0.28867510  0.23408280
 q=   0.50000000 -0.28867510 -0.23408280
 q=  -0.49999997  0.28867515  0.23408280
 q=  -0.00000003 -0.57735025  0.23408280
 q=  -0.49999997 -0.28867515 -0.23408280
 q=  -0.00000003  0.57735025 -0.23408280
  reading dyn.mat. from file
 dis.dyn_8
  nqs=            12
 q=   0.25000000  0.43301270  0.23408280
 q=   0.25000000 -0.43301270 -0.23408280
 q=  -0.50000000  0.00000000  0.23408280
 q=   0.25000000 -0.43301270  0.23408280
 q=  -0.50000000  0.00000000 -0.23408280
 q=   0.25000000  0.43301270 -0.23408280
 q=  -0.25000000 -0.43301270 -0.23408280
 q=  -0.25000000  0.43301270  0.23408280
 q=   0.50000000  0.00000000 -0.23408280
 q=  -0.25000000  0.43301270 -0.23408280
 q=   0.50000000  0.00000000  0.23408280
 q=  -0.25000000 -0.43301270  0.23408280
  reading dyn.mat. from file
 dis.dyn_9
  nqs=             1
 q=   0.00000000  0.00000000  0.46816550
  reading dyn.mat. from file
 dis.dyn_10
  nqs=             6
 q=   0.25000000  0.14433760  0.46816550
 q=   0.25000000 -0.14433760 -0.46816550
 q=  -0.25000003  0.14433755  0.46816550
 q=   0.00000003 -0.28867515  0.46816550
 q=  -0.25000003 -0.14433755 -0.46816550
 q=   0.00000003  0.28867515 -0.46816550
  reading dyn.mat. from file
 dis.dyn_11
  nqs=             3
 q=   0.50000000  0.28867510  0.46816550
 q=   0.50000000 -0.28867510 -0.46816550
 q=  -0.00000003 -0.57735025  0.46816550
  reading dyn.mat. from file
 dis.dyn_12
  nqs=             6
 q=   0.25000000  0.43301270  0.46816550
 q=   0.25000000 -0.43301270 -0.46816550
 q=  -0.50000000  0.00000000  0.46816550
 q=  -0.25000000 -0.43301270 -0.46816550
 q=  -0.25000000  0.43301270  0.46816550
 q=   0.50000000  0.00000000 -0.46816550
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from init : error #         1
      missing q-point(s)!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
I don't know the reason why this error happens .
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From vnascime at utk.edu  Mon Feb 26 16:13:41 2007
From: vnascime at utk.edu (Von Braun Nascimento)
Date: Mon, 26 Feb 2007 10:13:41 -0500
Subject: [Pw_forum] Negative charge !
Message-ID: <200702261513.l1QFDdmX031184@panther.mail.utk.edu>

Dear all,  

I am trying to generate some charge plots for a prototype bulk La/Sr
manganite. 
The 1-D charge plot along Sr-O atoms is negative close to the Sr core,
although it does not happen along La-O atoms. I've checked PW forum archives
and there is a comment about increasing the number of k points or the
cut-off energy.  I've increased both (see attached input files) and nothing
has changed so far. Why do this negative charge problem is present only
close to Sr ? 
Thanks in advance. 

Regards, Von  



============================================================================
=========
PWSCF input file :

 &control
    calculation='scf'
    restart_mode='from_scratch',
    pseudo_dir = '/home/von/Mang-DFT/BULK/',
    outdir='/home/von/Mang-DFT/BULK/tmp/'
    prefix='Mang-scf'
    tstress = .true.
    tprnfor = .true.
 /
 &system
    ibrav = 6, celldm(1) =  7.323629, celldm(3)= 5.199886,nat= 24, ntyp= 4,
    ecutwfc =  30.0, ecutrho = 300.0
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02  /
&electrons
    diagonalization='david'
    conv_thr = 1.0e-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 O    15.9994     O.pbe-van_ak.UPF
Mn    54.938045   Mn.pbe-sp-van.UPF
La   138.90547    La.pbe-nsp-van.UPF
Sr    87.62       Sr.pbe-nsp-van.UPF
ATOMIC_POSITIONS
O      0.50000  0.50000   0.00000
La     0.00000  0.00000   0.06947
Mn     0.50000  0.50000   0.51723
O      0.50000  0.00000   0.52373
O      0.00000  0.50000   0.52373
O      0.50000  0.50000   1.01850
La     0.00000  0.00000   1.01850
Mn     0.50000  0.50000   1.51977
O      0.50000  0.00000   1.51327
O      0.00000  0.50000   1.51327
O      0.50000  0.50000   2.03700
La     0.00000  0.00000   1.96753
O      0.00000  0.00000   2.59994
Sr     0.50000  0.50000   2.66941
Mn     0.00000  0.00000   3.11718
O      0.50000  0.00000   3.12368
O      0.00000  0.50000   3.12368
O      0.00000  0.00000   3.61844
Sr     0.50000  0.50000   3.61844
Mn     0.00000  0.00000   4.11971
O      0.50000  0.00000   4.11321
O      0.00000  0.50000   4.11321
O      0.00000  0.00000   4.63695
Sr     0.50000  0.50000   4.56748
K_POINTS (automatic)
 13 13 13 0 0 0

===========================================================================
PP input file :

 &inputpp
    prefix  = 'Mang-scf'
    outdir = '/home/von/Mang-DFT/BULK/tmp/'
    filplot = 'Mangcharge'
    plot_num= 0
 /
 &plot
    nfile = 1
    filepp(1) = 'Mangcharge'
    weight(1) = 1.0
    iflag = 1
    output_format = 0
    fileout = 'Sr-Oplane.dat'
    e1(1) =  0.00000, e1(2) =-0.50000, e1(3) = -0.45426,
    x0(1) = 0.50000, x0(2)= 0.50000, x0(3) = 4.56748,
    nx=   100
 /

============================================

         Dr. Von Braun Nascimento

        Pos-doc Research Associate

       Dept of Physics and Astronomy
         University of Tennessee
                    & 
  Materials Science and Technology Division
       Oak Ridge National Laboratory 

============================================ 



From wmbmacam at lg.ehu.es  Mon Feb 26 16:28:10 2007
From: wmbmacam at lg.ehu.es (=?ISO-8859-1?Q?Miguel_Mart=EDnez_Canales?=)
Date: Mon, 26 Feb 2007 16:28:10 +0100
Subject: [Pw_forum] Negative charge !
In-Reply-To: <200702261513.l1QFDdmX031184@panther.mail.utk.edu>
References: <200702261513.l1QFDdmX031184@panther.mail.utk.edu>
Message-ID: <45E2FC8A.1000005@lg.ehu.es>

Dear Von,

> I've increased both (see attached input files) and nothing
> has changed so far. Why do this negative charge problem is present only
> close to Sr ? 

>  &system
>     occupations='smearing', smearing='methfessel-paxton', degauss=0.02  /

I don't know much about your manganite, but a wild guess would be that your 
negative charge is caused due to methfessel-paxton smearing. Will the 
charge still be negative using the latter smearing method?


-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

    George Bernard Shaw



From akohlmey at cmm.chem.upenn.edu  Mon Feb 26 16:35:25 2007
From: akohlmey at cmm.chem.upenn.edu (Axel Kohlmeyer)
Date: Mon, 26 Feb 2007 10:35:25 -0500 (EST)
Subject: [Pw_forum] Negative charge !
In-Reply-To: <200702261513.l1QFDdmX031184@panther.mail.utk.edu>
Message-ID: <Pine.LNX.4.44.0702261032540.12070-100000@localhost.localdomain>

On Mon, 26 Feb 2007, Von Braun Nascimento wrote:

VN> Dear all,  
VN> 
VN> I am trying to generate some charge plots for a prototype bulk La/Sr
VN> manganite. 
VN> The 1-D charge plot along Sr-O atoms is negative close to the Sr core,
VN> although it does not happen along La-O atoms. I've checked PW forum archives
VN> and there is a comment about increasing the number of k points or the
VN> cut-off energy.  I've increased both (see attached input files) and nothing
VN> has changed so far. Why do this negative charge problem is present only
VN> close to Sr ? 

hmmm, you don't say how negative. 
perhaps it is due to the pseudopotential?

[akohlmey at zero 038-Sr-gpw-nsp-campos]$ grep nega Sr_ps.out 
     most negative density at mesh point  498 at   0.29698 au with value  -0.00135
     most negative density at mesh point  499 at   0.30206 au with value  -0.00116
     most negative density at mesh point  481 at   0.22262 au with value  -0.00101
     most negative density at mesh point  495 at   0.28226 au with value  -0.00384

axel.

VN> Thanks in advance. 
VN> 
VN> Regards, Von  
VN> 
VN> 
VN> 
VN> ============================================================================
VN> =========
VN> PWSCF input file :
VN> 
VN>  &control
VN>     calculation='scf'
VN>     restart_mode='from_scratch',
VN>     pseudo_dir = '/home/von/Mang-DFT/BULK/',
VN>     outdir='/home/von/Mang-DFT/BULK/tmp/'
VN>     prefix='Mang-scf'
VN>     tstress = .true.
VN>     tprnfor = .true.
VN>  /
VN>  &system
VN>     ibrav = 6, celldm(1) =  7.323629, celldm(3)= 5.199886,nat= 24, ntyp= 4,
VN>     ecutwfc =  30.0, ecutrho = 300.0
VN>     occupations='smearing', smearing='methfessel-paxton', degauss=0.02  /
VN> &electrons
VN>     diagonalization='david'
VN>     conv_thr = 1.0e-8
VN>     mixing_beta = 0.7
VN>  /
VN> ATOMIC_SPECIES
VN>  O    15.9994     O.pbe-van_ak.UPF
VN> Mn    54.938045   Mn.pbe-sp-van.UPF
VN> La   138.90547    La.pbe-nsp-van.UPF
VN> Sr    87.62       Sr.pbe-nsp-van.UPF
VN> ATOMIC_POSITIONS
VN> O      0.50000  0.50000   0.00000
VN> La     0.00000  0.00000   0.06947
VN> Mn     0.50000  0.50000   0.51723
VN> O      0.50000  0.00000   0.52373
VN> O      0.00000  0.50000   0.52373
VN> O      0.50000  0.50000   1.01850
VN> La     0.00000  0.00000   1.01850
VN> Mn     0.50000  0.50000   1.51977
VN> O      0.50000  0.00000   1.51327
VN> O      0.00000  0.50000   1.51327
VN> O      0.50000  0.50000   2.03700
VN> La     0.00000  0.00000   1.96753
VN> O      0.00000  0.00000   2.59994
VN> Sr     0.50000  0.50000   2.66941
VN> Mn     0.00000  0.00000   3.11718
VN> O      0.50000  0.00000   3.12368
VN> O      0.00000  0.50000   3.12368
VN> O      0.00000  0.00000   3.61844
VN> Sr     0.50000  0.50000   3.61844
VN> Mn     0.00000  0.00000   4.11971
VN> O      0.50000  0.00000   4.11321
VN> O      0.00000  0.50000   4.11321
VN> O      0.00000  0.00000   4.63695
VN> Sr     0.50000  0.50000   4.56748
VN> K_POINTS (automatic)
VN>  13 13 13 0 0 0
VN> 
VN> ===========================================================================
VN> PP input file :
VN> 
VN>  &inputpp
VN>     prefix  = 'Mang-scf'
VN>     outdir = '/home/von/Mang-DFT/BULK/tmp/'
VN>     filplot = 'Mangcharge'
VN>     plot_num= 0
VN>  /
VN>  &plot
VN>     nfile = 1
VN>     filepp(1) = 'Mangcharge'
VN>     weight(1) = 1.0
VN>     iflag = 1
VN>     output_format = 0
VN>     fileout = 'Sr-Oplane.dat'
VN>     e1(1) =  0.00000, e1(2) =-0.50000, e1(3) = -0.45426,
VN>     x0(1) = 0.50000, x0(2)= 0.50000, x0(3) = 4.56748,
VN>     nx=   100
VN>  /
VN> 
VN> ============================================
VN> 
VN>          Dr. Von Braun Nascimento
VN> 
VN>         Pos-doc Research Associate
VN> 
VN>        Dept of Physics and Astronomy
VN>          University of Tennessee
VN>                     & 
VN>   Materials Science and Technology Division
VN>        Oak Ridge National Laboratory 
VN> 
VN> ============================================ 
VN> 
VN> _______________________________________________
VN> Pw_forum mailing list
VN> Pw_forum at pwscf.org
VN> http://www.democritos.it/mailman/listinfo/pw_forum
VN> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.




From vnascime at utk.edu  Mon Feb 26 17:26:48 2007
From: vnascime at utk.edu (Von Braun Nascimento)
Date: Mon, 26 Feb 2007 11:26:48 -0500
Subject: [Pw_forum] Negative charge !
In-Reply-To: <45E2FC8A.1000005@lg.ehu.es>
Message-ID: <200702261626.l1QGQlrj004859@puma.mail.utk.edu>

Dear Miguel, 

I will run a job using gaussian smearing instead. I'll let you know about
the results.

Regards, Von   


============================================

         Dr. Von Braun Nascimento

        Pos-doc Research Associate

       Dept of Physics and Astronomy
         University of Tennessee
                    & 
  Materials Science and Technology Division
       Oak Ridge National Laboratory 

============================================ 
-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Miguel Mart?nez Canales
Sent: Monday, February 26, 2007 10:28 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Negative charge !

Dear Von,

> I've increased both (see attached input files) and nothing has changed 
> so far. Why do this negative charge problem is present only close to 
> Sr ?

>  &system
>     occupations='smearing', smearing='methfessel-paxton', degauss=0.02  
> /

I don't know much about your manganite, but a wild guess would be that your
negative charge is caused due to methfessel-paxton smearing. Will the charge
still be negative using the latter smearing method?


--
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

    George Bernard Shaw

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



From marzari at MIT.EDU  Mon Feb 26 17:55:57 2007
From: marzari at MIT.EDU (Nicola Marzari)
Date: Mon, 26 Feb 2007 11:55:57 -0500
Subject: [Pw_forum] Negative charge !
In-Reply-To: <200702261513.l1QFDdmX031184@panther.mail.utk.edu>
References: <200702261513.l1QFDdmX031184@panther.mail.utk.edu>
Message-ID: <45E3111D.4040805@mit.edu>


Dear Von,


I'm not sure on how the augmented charge is represented in PWSCF,
but in CP a multipole expansion is made - this in principle can
give rise to negative charge densities. The values posted also
seemed very small, so I'd say nothing to worry.

Note also that "cold-smearing" has the same advantages of 
"methfessel-paxton", but does not introduce negative charge
densities. However, it's unlikely that smearing is the issue.

				nicola



Von Braun Nascimento wrote:
> Dear all,  
> 
> I am trying to generate some charge plots for a prototype bulk La/Sr
> manganite. 
> The 1-D charge plot along Sr-O atoms is negative close to the Sr core,
> although it does not happen along La-O atoms. I've checked PW forum archives
> and there is a comment about increasing the number of k points or the
> cut-off energy.  I've increased both (see attached input files) and nothing
> has changed so far. Why do this negative charge problem is present only
> close to Sr ? 
> Thanks in advance. 
> 
> Regards, Von  


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From w2agz at pacbell.net  Mon Feb 26 22:48:07 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Mon, 26 Feb 2007 13:48:07 -0800
Subject: [Pw_forum] Restarting ph.x from a successful run
Message-ID: <004601c759ef$ce32ccc0$0301a8c0@w2agz>

Is there a way to "continue," or "restart," (not recover!) a previous
successfully completed ph.x run?  E.g, to set a more aggressive tr2_ph
convergence parameter than formerly employed, so as to not have to repeat
all previous self-constancy iterations for each irreducible representation?
Neither a quick google of the forum archives nor a glance at the QE manual
indicates this can be done in any obvious manner. 

 

Paul M. Grant, PhD

Principal, W2AGZ Technologies

Visiting Scholar, Applied Physics, Stanford University

EPRI Science Fellow (Retired)

IBM Research Staff Member Emeritus

 <mailto:w2agz at pacbell.net> w2agz at pacbell.net

 <http://www.w2agz.com/> http://www.w2agz.com

 

 

 

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From wangjunjie1981_0 at 163.com  Tue Feb 27 06:05:13 2007
From: wangjunjie1981_0 at 163.com (wangjunjie1981_0)
Date: Tue, 27 Feb 2007 13:05:13 +0800 (CST)
Subject: [Pw_forum] error in q2r.out
Message-ID: <2033063753.1191471172552713605.JavaMail.root@bj163app128.163.com>

Dear All
I am calculating phonon spectra,but the error emerges in q2r.out.
This is q2r.out file.
  reading dyn.mat. from file
 dis.dynG
 macroscopic fields =  T
   5.93195   0.00000   0.00000
   0.00000   5.93195   0.00000
   0.00000   0.00000   5.43804
  na=             1
   0.91901   0.00000   0.00000
   0.00000   0.91901   0.00000
   0.00000   0.00000   1.00306
  na=             2
   0.89691   0.00000   0.00000
   0.00000   0.89691   0.00000
   0.00000   0.00000   0.41895
  na=             3
   0.89691   0.00000   0.00000
   0.00000   0.89691   0.00000
   0.00000   0.00000   0.41895
  na=             4
  -2.71321   0.00000   0.00000
   0.00000  -2.71321   0.00000
   0.00000   0.00000  -1.84182
  nqs=             1
 q=   0.00000000  0.00000000  0.00000000
  reading dyn.mat. from file
 dis.dyn_2
  nqs=             6
 q=   0.25000000  0.14433760  0.00000000
 q=   0.25000000 -0.14433760  0.00000000
 q=  -0.25000003  0.14433755  0.00000000
 q=   0.00000003 -0.28867515  0.00000000
 q=  -0.25000003 -0.14433755  0.00000000
 q=   0.00000003  0.28867515  0.00000000
  reading dyn.mat. from file
 dis.dyn_3
  nqs=             3
 q=   0.50000000  0.28867510  0.00000000
 q=   0.50000000 -0.28867510  0.00000000
 q=  -0.00000003 -0.57735025  0.00000000
  reading dyn.mat. from file
 dis.dyn_4
  nqs=             6
 q=   0.25000000  0.43301270  0.00000000
 q=   0.25000000 -0.43301270  0.00000000
 q=  -0.50000000  0.00000000  0.00000000
 q=  -0.25000000 -0.43301270  0.00000000
 q=  -0.25000000  0.43301270  0.00000000
 q=   0.50000000  0.00000000  0.00000000
  reading dyn.mat. from file
 dis.dyn_5
  nqs=             2
 q=   0.00000000  0.00000000  0.23408280
 q=   0.00000000  0.00000000 -0.23408280
  reading dyn.mat. from file
 dis.dyn_6
  nqs=             6
 q=   0.25000000  0.14433760  0.23408280
 q=   0.25000000 -0.14433760 -0.23408280
 q=  -0.25000003  0.14433755  0.23408280
 q=   0.00000003 -0.28867515  0.23408280
 q=  -0.25000003 -0.14433755 -0.23408280
 q=   0.00000003  0.28867515 -0.23408280
  reading dyn.mat. from file
 dis.dyn_7
  nqs=             6
 q=   0.50000000  0.28867510  0.23408280
 q=   0.50000000 -0.28867510 -0.23408280
 q=  -0.49999997  0.28867515  0.23408280
 q=  -0.00000003 -0.57735025  0.23408280
 q=  -0.49999997 -0.28867515 -0.23408280
 q=  -0.00000003  0.57735025 -0.23408280
  reading dyn.mat. from file
 dis.dyn_8
  nqs=            12
 q=   0.25000000  0.43301270  0.23408280
 q=   0.25000000 -0.43301270 -0.23408280
 q=  -0.50000000  0.00000000  0.23408280
 q=   0.25000000 -0.43301270  0.23408280
 q=  -0.50000000  0.00000000 -0.23408280
 q=   0.25000000  0.43301270 -0.23408280
 q=  -0.25000000 -0.43301270 -0.23408280
 q=  -0.25000000  0.43301270  0.23408280
 q=   0.50000000  0.00000000 -0.23408280
 q=  -0.25000000  0.43301270 -0.23408280
 q=   0.50000000  0.00000000  0.23408280
 q=  -0.25000000 -0.43301270  0.23408280
  reading dyn.mat. from file
 dis.dyn_9
  nqs=             1
 q=   0.00000000  0.00000000  0.46816550
  reading dyn.mat. from file
 dis.dyn_10
  nqs=             6
 q=   0.25000000  0.14433760  0.46816550
 q=   0.25000000 -0.14433760 -0.46816550
 q=  -0.25000003  0.14433755  0.46816550
 q=   0.00000003 -0.28867515  0.46816550
 q=  -0.25000003 -0.14433755 -0.46816550
 q=   0.00000003  0.28867515 -0.46816550
  reading dyn.mat. from file
 dis.dyn_11
  nqs=             3
 q=   0.50000000  0.28867510  0.46816550
 q=   0.50000000 -0.28867510 -0.46816550
 q=  -0.00000003 -0.57735025  0.46816550
  reading dyn.mat. from file
 dis.dyn_12
  nqs=             6
 q=   0.25000000  0.43301270  0.46816550
 q=   0.25000000 -0.43301270 -0.46816550
 q=  -0.50000000  0.00000000  0.46816550
 q=  -0.25000000 -0.43301270 -0.46816550
 q=  -0.25000000  0.43301270  0.46816550
 q=   0.50000000  0.00000000 -0.46816550
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from init : error #         1
      missing q-point(s)!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
 I don't know where the problems emerge.Could you give me some hints on possible causes of such problem and how to fix it? Thanks very much in advance for your kind help...
 
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From chen_shao_hua197 at yahoo.com.tw  Tue Feb 27 06:36:56 2007
From: chen_shao_hua197 at yahoo.com.tw (=?big5?q?=B3=AF=20=A4=D6=B5=D8?=)
Date: Tue, 27 Feb 2007 13:36:56 +0800 (CST)
Subject: [Pw_forum] error message when calculated the phonon freqency
In-Reply-To: <BB32D500-F9D4-4F6A-8FB5-3201504FC5F8@nest.sns.it>
Message-ID: <780807.9464.qm@web73003.mail.tp2.yahoo.com>

Dear Paolo and Axel,

Axel's remedy let me compile all *.x .
And Paolo's remedy let phonon calculation can be done
on IBM machine.
Thank you very much.

max

--- Paolo Giannozzi <giannozz at nest.sns.it> ??

> 
> On Feb 26, 2007, at 11:19 , Paolo Giannozzi wrote:
> 
> > LAPACK_LIB=../flib/lapack.a
> > BLAS_LIB=-lessl
> > should be good
> 
> well, not really:
> LAPACK_LIB=-lessl ../flib/lapack.a
> BLAS_LIBS=
> should be good, together with -D__ESSL in DFLAGS and
> FDFLAGS
> 
> Paolo
> ---
> Paolo Giannozzi, Democritos and University of Udine,
> Italy
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


___________________________________________________ 
 ??????? ? ???????????????? 
 http://messenger.yahoo.com.tw/


From wangjunjie1981_0 at 163.com  Tue Feb 27 09:00:23 2007
From: wangjunjie1981_0 at 163.com (wangjunjie1981_0)
Date: Tue, 27 Feb 2007 16:00:23 +0800 (CST)
Subject: [Pw_forum] Re:Pw_forum digest, Vol 1 #1367 - 5 msgs
In-Reply-To: <20070227065206.9457.52800.Mailman@democritos.sissa.it>
References: <20070227065206.9457.52800.Mailman@democritos.sissa.it>
Message-ID: <323587875.1401731172563223266.JavaMail.root@bj163app128.163.com>

 --__--__-- Message: 4 Date: Tue, 27 Feb 2007 13:05:13 +0800 (CST) From: wangjunjie1981_0 <wangjunjie1981_0 at 163.com> To: pw_forum at pwscf.org Subject: [Pw_forum] error in q2r.out Reply-To: pw_forum at pwscf.org ------=_Part_72138_413339393.1172552713605 Content-Type: text/plain; charset=gbk Content-Transfer-Encoding: 7bit Dear All I am calculating phonon spectra,but the error emerges in q2r.out. This is q2r.out file. reading dyn.mat. from file dis.dynG macroscopic fields = T 5.93195 0.00000 0.00000 0.00000 5.93195 0.00000 0.00000 0.00000 5.43804 na= 1 0.91901 0.00000 0.00000 0.00000 0.91901 0.00000 0.00000 0.00000 1.00306 na= 2 0.89691 0.00000 0.00000 0.00000 0.89691 0.00000 0.00000 0.00000 0.41895 na= 3 0.89691 0.00000 0.00000 0.00000 0.89691 0.00000 0.00000 0.00000 0.41895 na= 4 -2.71321 0.00000 0.00000 0.00000 -2.71321 0.00000 0.00000 0.00000 -1.84182 nqs= 1 q= 0.00000000 0.00000000 0.00000000 reading dyn.mat. from file dis.dyn_2 nqs= 6 q= 0.25000000 0.14433760 0.00000000 q= 0.25000000 -0.14433760 0.00000000 q= -0.25000003 0.14433755 0.00000000 q= 0.00000003 -0.28867515 0.00000000 q= -0.25000003 -0.14433755 0.00000000 q= 0.00000003 0.28867515 0.00000000 reading dyn.mat. from file dis.dyn_3 nqs= 3 q= 0.50000000 0.28867510 0.00000000 q= 0.50000000 -0.28867510 0.00000000 q= -0.00000003 -0.57735025 0.00000000 reading dyn.mat. from file dis.dyn_4 nqs= 6 q= 0.25000000 0.43301270 0.00000000 q= 0.25000000 -0.43301270 0.00000000 q= -0.50000000 0.00000000 0.00000000 q= -0.25000000 -0.43301270 0.00000000 q= -0.25000000 0.43301270 0.00000000 q= 0.50000000 0.00000000 0.00000000 reading dyn.mat. from file dis.dyn_5 nqs= 2 q= 0.00000000 0.00000000 0.23408280 q= 0.00000000 0.00000000 -0.23408280 reading dyn.mat. from file dis.dyn_6 nqs= 6 q= 0.25000000 0.14433760 0.23408280 q= 0.25000000 -0.14433760 -0.23408280 q= -0.25000003 0.14433755 0.23408280 q= 0.00000003 -0.28867515 0.23408280 q= -0.25000003 -0.14433755 -0.23408280 q= 0.00000003 0.28867515 -0.23408280 reading dyn.mat. from file dis.dyn_7 nqs= 6 q= 0.50000000 0.28867510 0.23408280 q= 0.50000000 -0.28867510 -0.23408280 q= -0.49999997 0.28867515 0.23408280 q= -0.00000003 -0.57735025 0.23408280 q= -0.49999997 -0.28867515 -0.23408280 q= -0.00000003 0.57735025 -0.23408280 reading dyn.mat. from file dis.dyn_8 nqs= 12 q= 0.25000000 0.43301270 0.23408280 q= 0.25000000 -0.43301270 -0.23408280 q= -0.50000000 0.00000000 0.23408280 q= 0.25000000 -0.43301270 0.23408280 q= -0.50000000 0.00000000 -0.23408280 q= 0.25000000 0.43301270 -0.23408280 q= -0.25000000 -0.43301270 -0.23408280 q= -0.25000000 0.43301270 0.23408280 q= 0.50000000 0.00000000 -0.23408280 q= -0.25000000 0.43301270 -0.23408280 q= 0.50000000 0.00000000 0.23408280 q= -0.25000000 -0.43301270 0.23408280 reading dyn.mat. from file dis.dyn_9 nqs= 1 q= 0.00000000 0.00000000 0.46816550 reading dyn.mat. from file dis.dyn_10 nqs= 6 q= 0.25000000 0.14433760 0.46816550 q= 0.25000000 -0.14433760 -0.46816550 q= -0.25000003 0.14433755 0.46816550 q= 0.00000003 -0.28867515 0.46816550 q= -0.25000003 -0.14433755 -0.46816550 q= 0.00000003 0.28867515 -0.46816550 reading dyn.mat. from file dis.dyn_11 nqs= 3 q= 0.50000000 0.28867510 0.46816550 q= 0.50000000 -0.28867510 -0.46816550 q= -0.00000003 -0.57735025 0.46816550 reading dyn.mat. from file dis.dyn_12 nqs= 6 q= 0.25000000 0.43301270 0.46816550 q= 0.25000000 -0.43301270 -0.46816550 q= -0.50000000 0.00000000 0.46816550 q= -0.25000000 -0.43301270 -0.46816550 q= -0.25000000 0.43301270 0.46816550 q= 0.50000000 0.00000000 -0.46816550 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from init : error # 1 missing q-point(s)! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I don't know where the problems emerge.Could you give me some hints on possible causes of such problem and how to fix it? Thanks very much in advance for your kind help... qpoints are generated by kpoints.x. as follows:4*4*4 grid
 12
 1 0.0000000 0.0000000 0.0000000 1.00
 2 0.2500000 0.1443376 0.0000000 6.00
 3 0.5000000 0.2886751 0.0000000 3.00
 4 0.2500000 0.4330127 0.0000000 6.00
 5 0.0000000 0.0000000 0.2340828 2.00
 6 0.2500000 0.1443376 0.2340828 12.00
 7 0.5000000 0.2886751 0.2340828 6.00
 8 0.2500000 0.4330127 0.2340828 12.00
 9 0.0000000 0.0000000 0.4681655 1.00
 10 0.2500000 0.1443376 0.4681655 6.00
 11 0.5000000 0.2886751 0.4681655 3.00
 12 0.2500000 0.4330127 0.4681655 6.00
~
Thank you for your help
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From degironc at sissa.it  Tue Feb 27 08:08:25 2007
From: degironc at sissa.it (degironc)
Date: Tue, 27 Feb 2007 08:08:25 +0100
Subject: [Pw_forum] error in q2r.out
In-Reply-To: <2033063753.1191471172552713605.JavaMail.root@bj163app128.163.com>
References: <2033063753.1191471172552713605.JavaMail.root@bj163app128.163.com>
Message-ID: <45E3D8E9.4050609@sissa.it>

the total number of q-points you are processing is 58=2x29 .
This does not look like a sensible number for a three-dimendional grid.
As the code tries to suggest some q-point is probably missing in the list.
hope this helps,
stefano

wangjunjie1981_0 wrote:

> Dear All
> I am calculating phonon spectra,but the error emerges in q2r.out.
> This is q2r.out file.
> reading dyn.mat. from file
> dis.dynG
> macroscopic fields = T
> 5.93195 0.00000 0.00000
> 0.00000 5.93195 0.00000
> 0.00000 0.00000 5.43804
> na= 1
> 0.91901 0.00000 0.00000
> 0.00000 0.91901 0.00000
> 0.00000 0.00000 1.00306
> na= 2
> 0.89691 0.00000 0.00000
> 0.00000 0.89691 0.00000
> 0.00000 0.00000 0.41895
> na= 3
> 0.89691 0.00000 0.00000
> 0.00000 0.89691 0.00000
> 0.00000 0.00000 0.41895
> na= 4
> -2.71321 0.00000 0.00000
> 0.00000 -2.71321 0.00000
> 0.00000 0.00000 -1.84182
> nqs= 1
> q= 0.00000000 0.00000000 0.00000000
> reading dyn.mat. from file
> dis.dyn_2
> nqs= 6
> q= 0.25000000 0.14433760 0.00000000
> q= 0.25000000 -0.14433760 0.00000000
> q= -0.25000003 0.14433755 0.00000000
> q= 0.00000003 -0.28867515 0.00000000
> q= -0.25000003 -0.14433755 0.00000000
> q= 0.00000003 0.28867515 0.00000000
> reading dynmat. from file
> dis.dyn_3
> nqs= 3
> q= 0.50000000 0.28867510 0.00000000
> q= 0.50000000 -0.28867510 0.00000000
> q= -0.00000003 -0.57735025 0.00000000
> reading dyn.mat. from file
> dis.dyn_4
> nqs= 6
> q= 0.25000000 0.43301270 0.00000000
> q= 0.25000000 -0.43301270 0.00000000
> q= -0.50000000 0.00000000 0.00000000
> q= -0.25000000 -0.43301270 0.00000000
> q= -0.25000000 0.43301270 0.00000000
> q= 0.50000000 0.00000000 0.00000000
> reading dyn.mat. from file
> dis.dyn_5
> nqs= 2
> q= 0.00000000 0.00000000 0.23408280
> q= 0.00000000 0.00000000 -0.23408280
> reading dyn.mat. from file
> dis.dyn_6
> nqs= 6
> q= 0.25000000 0.14433760 0.23408280
> q= 0.25000000 -0.14433760 -0.23408280
> q= -0.25000003 0.14433755 0.23408280
> q= 0.00000003 -0.28867515 0.23408280
> q= -0.25000003 -0.14433755 -0.23408280
> q= 0.00000003 0.28867515 -0.23408280
> reading dyn.mat. from file
> dis.dyn_7
> nqs= 6
> q= 0.50000000 0.28867510 0.23408280
> q= 0.50000000 -0.28867510 -0.23408280
> q= -0.49999997 0.28867515 0.23408280
> q= -0.00000003 -0.57735025 0.23408280
> q= -0.49999997 -0.28867515 -0.23408280
> q= -0.00000003 0.57735025 -0.23408280
> reading dyn.mat. from file
> dis.dyn_8
> nqs= 12
> q= 0.25000000 0.43301270 0.23408280
> q= 0.25000000 -0.43301270 -0.23408280
> q= -0.50000000 0.00000000 0.23408280
> q= 0.25000000 -0.43301270 0.23408280
> q= -0.50000000 0.00000000 -0.23408280
> q= 0.25000000 0.43301270 -0.23408280
> q= -0.25000000 -0.43301270 -0.23408280
> q= -0.25000000 0.43301270 0.23408280
> q= 0.50000000 0.00000000 -0.23408280
> q= -0.25000000 0.43301270 -0.23408280
> q= 0.50000000 0.00000000 0.23408280
> q= -0.25000000 -0.43301270 0.23408280
> reading dyn.mat. from file
> dis.dyn_9
> nqs= 1
> q= 0.00000000 0.00000000 0.46816550
> reading dyn.mat. from file
> dis.dyn_10
> nqs= 6
> q= 0.25000000 0.14433760 0.46816550
> q= 0.25000000 -0.14433760 -0.46816550
> q= -0.25000003 0.14433755 0.46816550
> q= 0.00000003 -0.28867515 0.46816550
> q= -0.25000003 -0.14433755 -0.46816550
> q= 0.00000003 0.28867515 -0.46816550
> reading dyn.mat. from file
> dis.dyn_11
> nqs= 3
> q= 0.50000000 0.28867510 0.46816550
> q= 0.50000000 -0.28867510 -0.46816550
> q= -0.00000003 -0.57735025 0.46816550
> reading dyn.mat. from file
> dis.dyn_12
> nqs= 6
> q= 0.25000000 0.43301270 0.46816550
> q= 0.25000000 -0.43301270 -0.46816550
> q= -0.50000000 0.00000000 0.46816550
> q= -0.25000000 -0.43301270 -0.46816550
> q= -0.25000000 0.43301270 0.46816550
> q= 0.50000000 0.00000000 -0.46816550
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from init : error # 1
> missing q-point(s)!
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> I don't know where the problems emerge.Could you give me some hints on 
> possible causes of such problem and how to fix it? Thanks very much in 
> advance for your kind help...
>
>  
>
>
>
> ------------------------------------------------------------------------
> ??????????1.9?????????????????????? www.126.com <http://www.126.com/> 




From vnascime at utk.edu  Tue Feb 27 15:49:10 2007
From: vnascime at utk.edu (Von Braun Nascimento)
Date: Tue, 27 Feb 2007 09:49:10 -0500
Subject: [Pw_forum] Negative charge !
In-Reply-To: <Pine.LNX.4.44.0702261032540.12070-100000@localhost.localdomain>
Message-ID: <200702271449.l1REn7l0006018@puma.mail.utk.edu>

 
Dear Axel, 

Here follows the 1D charge plots for both Sr-O and La-O. Sr and La occupy
the same site. 
I've tried using gaussian smearing and nothing changes. 

Regards, Von 

============================================

         Dr. Von Braun Nascimento

        Pos-doc Research Associate

       Dept of Physics and Astronomy
         University of Tennessee
                    & 
  Materials Science and Technology Division
       Oak Ridge National Laboratory 

============================================ 
-----Original Message-----
From: Axel Kohlmeyer [mailto:akohlmey at cmm.chem.upenn.edu] 
Sent: Monday, February 26, 2007 10:35 AM
To: Von Braun Nascimento
Cc: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Negative charge !

On Mon, 26 Feb 2007, Von Braun Nascimento wrote:

VN> Dear all,
VN> 
VN> I am trying to generate some charge plots for a prototype bulk La/Sr 
VN> manganite.
VN> The 1-D charge plot along Sr-O atoms is negative close to the Sr 
VN> core, although it does not happen along La-O atoms. I've checked PW 
VN> forum archives and there is a comment about increasing the number of 
VN> k points or the cut-off energy.  I've increased both (see attached 
VN> input files) and nothing has changed so far. Why do this negative 
VN> charge problem is present only close to Sr ?

hmmm, you don't say how negative. 
perhaps it is due to the pseudopotential?

[akohlmey at zero 038-Sr-gpw-nsp-campos]$ grep nega Sr_ps.out 
     most negative density at mesh point  498 at   0.29698 au with value
-0.00135
     most negative density at mesh point  499 at   0.30206 au with value
-0.00116
     most negative density at mesh point  481 at   0.22262 au with value
-0.00101
     most negative density at mesh point  495 at   0.28226 au with value
-0.00384

axel.

VN> Thanks in advance. 
VN> 
VN> Regards, Von
VN> 
VN> 
VN> 
VN> ====================================================================
VN> ========
VN> =========
VN> PWSCF input file :
VN> 
VN>  &control
VN>     calculation='scf'
VN>     restart_mode='from_scratch',
VN>     pseudo_dir = '/home/von/Mang-DFT/BULK/',
VN>     outdir='/home/von/Mang-DFT/BULK/tmp/'
VN>     prefix='Mang-scf'
VN>     tstress = .true.
VN>     tprnfor = .true.
VN>  /
VN>  &system
VN>     ibrav = 6, celldm(1) =  7.323629, celldm(3)= 5.199886,nat= 24, ntyp=
4,
VN>     ecutwfc =  30.0, ecutrho = 300.0
VN>     occupations='smearing', smearing='methfessel-paxton', 
VN> degauss=0.02  / &electrons
VN>     diagonalization='david'
VN>     conv_thr = 1.0e-8
VN>     mixing_beta = 0.7
VN>  /
VN> ATOMIC_SPECIES
VN>  O    15.9994     O.pbe-van_ak.UPF
VN> Mn    54.938045   Mn.pbe-sp-van.UPF
VN> La   138.90547    La.pbe-nsp-van.UPF
VN> Sr    87.62       Sr.pbe-nsp-van.UPF
VN> ATOMIC_POSITIONS
VN> O      0.50000  0.50000   0.00000
VN> La     0.00000  0.00000   0.06947
VN> Mn     0.50000  0.50000   0.51723
VN> O      0.50000  0.00000   0.52373
VN> O      0.00000  0.50000   0.52373
VN> O      0.50000  0.50000   1.01850
VN> La     0.00000  0.00000   1.01850
VN> Mn     0.50000  0.50000   1.51977
VN> O      0.50000  0.00000   1.51327
VN> O      0.00000  0.50000   1.51327
VN> O      0.50000  0.50000   2.03700
VN> La     0.00000  0.00000   1.96753
VN> O      0.00000  0.00000   2.59994
VN> Sr     0.50000  0.50000   2.66941
VN> Mn     0.00000  0.00000   3.11718
VN> O      0.50000  0.00000   3.12368
VN> O      0.00000  0.50000   3.12368
VN> O      0.00000  0.00000   3.61844
VN> Sr     0.50000  0.50000   3.61844
VN> Mn     0.00000  0.00000   4.11971
VN> O      0.50000  0.00000   4.11321
VN> O      0.00000  0.50000   4.11321
VN> O      0.00000  0.00000   4.63695
VN> Sr     0.50000  0.50000   4.56748
VN> K_POINTS (automatic)
VN>  13 13 13 0 0 0
VN> 
VN> ====================================================================
VN> =======
VN> PP input file :
VN> 
VN>  &inputpp
VN>     prefix  = 'Mang-scf'
VN>     outdir = '/home/von/Mang-DFT/BULK/tmp/'
VN>     filplot = 'Mangcharge'
VN>     plot_num= 0
VN>  /
VN>  &plot
VN>     nfile = 1
VN>     filepp(1) = 'Mangcharge'
VN>     weight(1) = 1.0
VN>     iflag = 1
VN>     output_format = 0
VN>     fileout = 'Sr-Oplane.dat'
VN>     e1(1) =  0.00000, e1(2) =-0.50000, e1(3) = -0.45426,
VN>     x0(1) = 0.50000, x0(2)= 0.50000, x0(3) = 4.56748,
VN>     nx=   100
VN>  /
VN> 
VN> ============================================
VN> 
VN>          Dr. Von Braun Nascimento
VN> 
VN>         Pos-doc Research Associate
VN> 
VN>        Dept of Physics and Astronomy
VN>          University of Tennessee
VN>                     & 
VN>   Materials Science and Technology Division
VN>        Oak Ridge National Laboratory
VN> 
VN> ============================================
VN> 
VN> _______________________________________________
VN> Pw_forum mailing list
VN> Pw_forum at pwscf.org
VN> http://www.democritos.it/mailman/listinfo/pw_forum
VN> 

--
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

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From giannozz at nest.sns.it  Tue Feb 27 15:58:38 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 27 Feb 2007 15:58:38 +0100
Subject: [Pw_forum] relaxation and symmetry
In-Reply-To: <2fb18d9f0702260223q81fd165r1847296f7810ed16@mail.gmail.com>
References: <2fb18d9f0702260223q81fd165r1847296f7810ed16@mail.gmail.com>
Message-ID: <C141B8B0-A450-4A84-A260-AD0CA006BC7E@nest.sns.it>

On Feb 26, 2007, at 11:23 , Javad hashemifar wrote:

> Does the relaxation procedure obeys the symmetry of the initial atomic
> configuration?

in principle, the relaxation should not break the initial symmetry

> I mean during the relaxation process, forces acting on atoms could
> move them in such a way that change the symmetry of the system.

in practise, this may occasionally happen due to numerical noise

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From giannozz at nest.sns.it  Tue Feb 27 15:59:21 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 27 Feb 2007 15:59:21 +0100
Subject: [Pw_forum] Restarting ph.x from a successful run
In-Reply-To: <004601c759ef$ce32ccc0$0301a8c0@w2agz>
References: <004601c759ef$ce32ccc0$0301a8c0@w2agz>
Message-ID: <29F1AB99-E910-4F89-A94B-CE736B4DD381@nest.sns.it>

On Feb 26, 2007, at 22:48 , Paul M. Grant wrote:
> Is there a way to ?continue,? or ?restart,? (not recover!) a  
> previous successfully completed ph.x run?  E.g, to set a more  
> aggressive tr2_ph convergence parameter than formerly employed, so  
> as to not have to repeat all previous self-constancy iterations for  
> each irreducible representation?

unfortunately there isn't

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From w2agz at pacbell.net  Tue Feb 27 16:37:38 2007
From: w2agz at pacbell.net (Paul M. Grant)
Date: Tue, 27 Feb 2007 07:37:38 -0800
Subject: [Pw_forum] Restarting ph.x from a successful run
In-Reply-To: <29F1AB99-E910-4F89-A94B-CE736B4DD381@nest.sns.it>
References: <004601c759ef$ce32ccc0$0301a8c0@w2agz> <29F1AB99-E910-4F89-A94B-CE736B4DD381@nest.sns.it>
Message-ID: <001201c75a85$36905f90$0301a8c0@w2agz>

Thanks, Paolo.  (Of course, I meant "self-consistent").  Maybe this ability
could be a new "feature" in the next release of QE.

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford University
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com
?
?

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf
Of Paolo Giannozzi
Sent: Tuesday, February 27, 2007 6:59 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Restarting ph.x from a successful run


On Feb 26, 2007, at 22:48 , Paul M. Grant wrote:
> Is there a way to ?continue,? or ?restart,? (not recover!) a  
> previous successfully completed ph.x run?  E.g, to set a more  
> aggressive tr2_ph convergence parameter than formerly employed, so  
> as to not have to repeat all previous self-constancy iterations for  
> each irreducible representation?

unfortunately there isn't

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy


_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



From naromero at gmail.com  Tue Feb 27 17:13:40 2007
From: naromero at gmail.com (Nichols A. Romero)
Date: Tue, 27 Feb 2007 11:13:40 -0500
Subject: [Pw_forum] NVT dynamics
Message-ID: <6ac064b60702270813n4d11d119vf7fb9f59a4f7708e@mail.gmail.com>

Hi,

Is the c.o.m. velocity a conserved quantity in NVT dynamics?
For example, if the c.o.m. velocity is initially zero should it stay that
way for the rest of the simulation?

Would a larger system be more susceptible to "forces" introduced by a finite
tolerance
on the SCF cycle?

If anyone on the list has experience with such things, it would be helpful.

-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
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From giannozz at nest.sns.it  Tue Feb 27 17:29:57 2007
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 27 Feb 2007 17:29:57 +0100
Subject: [Pw_forum] Restarting ph.x from a successful run
In-Reply-To: <001201c75a85$36905f90$0301a8c0@w2agz>
References: <004601c759ef$ce32ccc0$0301a8c0@w2agz> <29F1AB99-E910-4F89-A94B-CE736B4DD381@nest.sns.it> <001201c75a85$36905f90$0301a8c0@w2agz>
Message-ID: <4ACA0E14-AD5F-4058-A54F-11691E9A7A94@nest.sns.it>

On Feb 27, 2007, at 16:37 , Paul M. Grant wrote:

> Thanks, Paolo.  (Of course, I meant "self-consistent").  Maybe
> this ability could be a new "feature" in the next release of QE.

not likely: in order to restart from a previous phonon
calculation, one needs to save the Delta\psi's for all
modes. It's a lot of files and of disk space. Presently
the code works one irrep (up to 4 modes) at the time
and removes files when done.

Paolo
---
Paolo Giannozzi, Democritos and University of Udine, Italy




From wangjunjie1981_0 at 163.com  Wed Feb 28 02:51:33 2007
From: wangjunjie1981_0 at 163.com (wangjunjie1981_0)
Date: Wed, 28 Feb 2007 09:51:33 +0800 (CST)
Subject: [Pw_forum] Re:error in q2r.out
In-Reply-To: <20070227145001.28552.84647.Mailman@democritos.sissa.it>
References: <20070227145001.28552.84647.Mailman@democritos.sissa.it>
Message-ID: <26273809.1691411172627493749.JavaMail.root@bj163app45.163.com>

Dear stefano
  Thank you for your answer. you say the case I have noticed . As a matter of fact the number of qpoints generating by kpoints.x is 64 .but I don't know why the number of qpoints calculating in q2r.out becomes 58 .Can you tell me what the cause  is . Thank you !
my kpoints.x file is
 
 12
    1   0.0000000  0.0000000  0.0000000   1.00
    2   0.2500000  0.1443376  0.0000000   6.00
    3   0.5000000  0.2886751  0.0000000   3.00
    4   0.2500000  0.4330127  0.0000000   6.00
    5   0.0000000  0.0000000  0.2340828   2.00
    6   0.2500000  0.1443376  0.2340828  12.00
    7   0.5000000  0.2886751  0.2340828   6.00
    8   0.2500000  0.4330127  0.2340828  12.00
    9   0.0000000  0.0000000  0.4681655   1.00
   10   0.2500000  0.1443376  0.4681655   6.00
   11   0.5000000  0.2886751  0.4681655   3.00
   12   0.2500000  0.4330127  0.4681655   6.00
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From degironc at sissa.it  Wed Feb 28 08:17:17 2007
From: degironc at sissa.it (degironc)
Date: Wed, 28 Feb 2007 08:17:17 +0100
Subject: [Pw_forum] Re:error in q2r.out
In-Reply-To: <26273809.1691411172627493749.JavaMail.root@bj163app45.163.com>
References: <20070227145001.28552.84647.Mailman@democritos.sissa.it> <26273809.1691411172627493749.JavaMail.root@bj163app45.163.com>
Message-ID: <45E52C7D.3060906@sissa.it>

I see two reasons why the number of q-point needed by ph.x could differ 
from the original one:
1) the symmetry of your crystal (the one relevant for the phonon calc.) 
is lower than the symmetry of your bravais lattice (the one generated by 
kpoints.x) ... use your q-points list as the k_points list in a scf 
calculation and see how many points pw.x generates... that
is the list you should use in the ph.x calculation. How many symmetry 
operations are found by pw.x in the opriginal scf calculation ?
Are you sure you provide enough digits in the atomic coordinates in 
order to have all expected symmetries ?
2) the test condition used to check whether two points are equivalent is 
tighter than the error due to truncation in the number of digits printed 
in the q-point list. This however would INCREASE the number of points 
not decrese its. In any case, to check this possibility you could modify 
kpoint.x so as to print a few more digits and see if this fix the problem.
let me know
stefano

wangjunjie1981_0 wrote:

> Dear stefano
> Thank you for your answer. you say the case I have noticed . As a 
> matter of fact the number of qpoints generating by kpoints.x is 64 
> .but I don't know why the number of qpoints calculating in q2r.out 
> becomes 58 .Can you tell me what the cause is . Thank you !
> my kpoints.x file is
>
> 12
> 1 0.0000000 0.0000000 0.0000000 1.00
> 2 0.2500000 0.1443376 0.0000000 6.00
> 3 0.5000000 0.2886751 0.0000000 3.00
> 4 0.2500000 0.4330127 0.0000000 6.00
> 5 0.0000000 0.0000000 0.2340828 2.00
> 6 0.2500000 0.1443376 0.2340828 12.00
> 7 0.5000000 0.2886751 0.2340828 6.00
> 8 0.2500000 0.4330127 0.2340828 12.00
> 9 0.0000000 0.0000000 0.4681655 1.00
> 10 0.2500000 0.1443376 0.4681655 6.00
> 11 0.5000000 0.2886751 0.4681655 3.00
> 12 0.2500000 04330127 0.4681655 6.00
>
>
> ------------------------------------------------------------------------
> ??????????1.9?????????????????????? www.126.com <http://www.126.com/> 




From wmbmacam at lg.ehu.es  Wed Feb 28 10:45:16 2007
From: wmbmacam at lg.ehu.es (=?ISO-8859-1?Q?Miguel_Mart=EDnez_Canales?=)
Date: Wed, 28 Feb 2007 10:45:16 +0100
Subject: [Pw_forum] Use -npool with ph.x?
In-Reply-To: <DB42232E-9E34-4190-BA84-F906E7C2476C@nest.sns.it>
References: <45D5D643.20505@lg.ehu.es> <DB42232E-9E34-4190-BA84-F906E7C2476C@nest.sns.it>
Message-ID: <45E54F2C.2030302@lg.ehu.es>

Dear Paolo,

I've tested the patch you submitted in a simple case (phonon dispersion and 
density of states for bcc Li at 2 GPa). Tested against parallel espresso 
3.2 without npool. The omegas reported are almost equal (outside gamma, 
differences are of the order of 1d-3 %), and the phonon DOS and dispersion 
curves overlap.

Thanks again,

Miguel

-- 
----------------------------------------
Miguel Mart?nez Canales
Dto. F?sica de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnolog?a
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

  "If you have an apple and I have an apple and
  we exchange these apples then you and I will
  still each have one apple. But if you have an
  idea and I have an idea and we exchange these
  ideas, then each of us will have two ideas."

    George Bernard Shaw



From yukihiro_okuno at fujifilm.co.jp  Wed Feb 28 13:11:06 2007
From: yukihiro_okuno at fujifilm.co.jp (yukihiro_okuno at fujifilm.co.jp)
Date: Wed, 28 Feb 2007 21:11:06 +0900
Subject: [Pw_forum] Berry Phase calculation in antimagnetic insulator
Message-ID: <OF63B86661.0FD48055-ON49257290.004182DB-49257290.0042EC58@mta.fujifilm.co.jp>

Dear PWscf users.

I'm now calculating the Berry phase with antiferro magnetic insulator
system.

I run scf calculation, and then use this potential I want to calculate
non-scf
berry phase calculation. I use LDA+U in the scf calculation.

But in the berry phase run, the calculation had stopped with the message,

####
some starting_magnetization MUST be set
####

I set in the berry phase calculation
startingpot ='file'
startingwfc ='file'

Should I set stargint magnetization also in the Berry phase calculation?
But  berry phase calculation is non-scf run so should  we  prepare the scf
magnetization
previously before the run?
How should we do when we calculate the berry phase calculation with
magnetic system?


By the way, in the berry phase calculation should we  set LDA+U option when
I calculated
previous scf run with LDA+U. ?

Sincerely.

Yukihiro Okuno.

My scf input is

&control
    calculation  = 'scf'
    restart_mode = 'from_scratch'
    pseudo_dir   = '/home/okuno/PWSCF/espresso-3.1.1/pseudo/'
    outdir       = './'
    prefix = 'BIF'
 /
 &system
    ibrav=7
    celldm(1)=9.81908496433
    celldm(3)=1.79079742095
    nat=10
    ntyp=4
    nbnd=49
    ecutwfc =60.0
    ecutrho = 600.0
    nspin = 2
    starting_magnetization(1) = 0.0
    starting_magnetization(2) = 0.3
    starting_magnetization(3) = -0.3
    starting_magnetization(4) = 0.0
    degauss=0.01
    lda_plus_u = .TRUE.
    occupations = "fixed"
    nelec = 98
    nelup = 49
    neldw = 49
    Hubbard_U(2) = 4.0
    Hubbard_U(3) = 4.0
 /
 &electrons
    conv_thr = 1e-10,
    mixing_mode = 'plain'
    mixing_beta=0.1,
 /


And my Berry phase input is

 &control
    calculation  = 'nscf'
    restart_mode = 'restart'
    pseudo_dir   = '/home/okuno/PWSCF/espresso-3.1.1/pseudo/'
    outdir       = './'
    lberry  = .true.
    gdir = 1
    nppstr = 12
    prefix = 'BIF'
 /
 &system
    ibrav=7
    celldm(1)=9.81908496433
    celldm(3)=1.79079742095
    nat=10
    ntyp=4
    nbnd=49
    ecutwfc =60.0
    ecutrho = 600.0
    nspin = 2
    degauss=0.01
    lda_plus_u = .TRUE.
    occupations = "fixed"
    nelec = 98
    nelup = 49
    neldw = 49
    Hubbard_U(2) = 4.0
    Hubbard_U(3) = 4.0
 /
 &electrons
    conv_thr = 1e-8,
    mixing_mode = 'plain'
    mixing_beta=0.1,
    startingpot ='file'
    startingwfc ='file'
 /






From uccaati at ucl.ac.uk  Wed Feb 28 14:02:37 2007
From: uccaati at ucl.ac.uk (Antonio Tilocca)
Date: Wed, 28 Feb 2007 13:02:37 +0000 (GMT)
Subject: [Pw_forum] Re: NVT dynamics
In-Reply-To: <20070228063814.571.66589.Mailman@democritos.sissa.it>
References: <20070228063814.571.66589.Mailman@democritos.sissa.it>
Message-ID: <Pine.GSO.4.58.0702281231340.15648@socrates-a.ucl.ac.uk>

Dear Nichols,

> Is the c.o.m. velocity a conserved quantity in NVT dynamics?
> For example, if the c.o.m. velocity is initially zero should it stay that
> way for the rest of the simulation?

The total linear momentum is conserved in MD (see Allen-Tildesley book):
therefore, if the initial CM velocity was set to zero, the
constant (zero) linear momentum leads to no overall c.o.m.
translation along the trajectory.
So, the answer to your question should be yes, in principle.
I also seem to remember that, somewhere in cp.x, ionic positions are
readjusted in order to keep the center of mass fixed after every step,
but I don't know if this feature is still active.

Hope this helps,
Antonio

Antonio Tilocca
Department of Chemistry
University College London



> --__--__--
>
> Message: 4
> Date: Tue, 27 Feb 2007 11:13:40 -0500
> From: "Nichols A. Romero" <naromero at gmail.com>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] NVT dynamics
> Reply-To: pw_forum at pwscf.org
>


From marzari at MIT.EDU  Wed Feb 28 14:26:32 2007
From: marzari at MIT.EDU (Nicola Marzari)
Date: Wed, 28 Feb 2007 08:26:32 -0500
Subject: [Pw_forum] NVT dynamics
In-Reply-To: <6ac064b60702270813n4d11d119vf7fb9f59a4f7708e@mail.gmail.com>
References: <6ac064b60702270813n4d11d119vf7fb9f59a4f7708e@mail.gmail.com>
Message-ID: <45E58308.2010502@mit.edu>

Nichols A. Romero wrote:
> Hi,
> 
> Is the c.o.m. velocity a conserved quantity in NVT dynamics?
> For example, if the c.o.m. velocity is initially zero should it stay 
> that way for the rest of the simulation?
> 
> Would a larger system be more susceptible to "forces" introduced by a 
> finite tolerance
> on the SCF cycle?


Dear Nichols,


as you mention, the finite tolerance on self-consistency in 
Born-Oppenheimer molecular dynamics implies that the sum of all the
forces is not exactly zero - i.e. at every step you have a very small
random force on the total system. The larger the system, the more
difficult it becomes to screen very accurately the 1/G^2 term in the
electrostatic potential, so in principle (especially in a metal)
things could go slightly worse. In practice, a good strategy would be to
apply an "acoustic sum rule" to the scf forces that you calculate, and
make sure they sum to zero. You can think at it as a strategy to make
the approximate SCF result less approximate, in a way that conserves
a known symmetry of the system.

In a Car-Parrinello dynamics, you can have transfer of momentum
between the ionic degrees of freedom and the electronic ones,
and so it can be even more relevant.

Not sure what the current status is in either pw or cp - cp used to
enforce the sum rule on the ionic forces.

				nicola


-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu


From wangjunjie1981_0 at 163.com  Wed Feb 28 14:44:15 2007
From: wangjunjie1981_0 at 163.com (wangjunjie1981_0)
Date: Wed, 28 Feb 2007 21:44:15 +0800 (CST)
Subject: [Pw_forum] Re: error in q2r.out
Message-ID: <24853247.2442071172670255458.JavaMail.root@bj163app47.163.com>

Dear All
I find a strange problem . the sixth qpoint generated by kpoints.x should have  no  symmetry operation, but when I calculate phonon spectrum I find this qpoint discover  two symmetry operation . I don't know why it is .Could you give me some hints on possible causes of such problem and how to correct it? Thank you very much in advance for your kind help.
this is the sixth qpoint coordinate
6 0.2500000 0.1443376 0.2340828 12.00
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