From jaita at jncasr.ac.in  Wed Jun  1 16:08:35 2005
From: jaita at jncasr.ac.in (Jaita Paul)
Date: Wed, 1 Jun 2005 19:38:35 +0530 (IST)
Subject: [Pw_forum] conjugate gradient diagonalization
In-Reply-To: <200503281031.j2SAV7i10841@yello.theochem.ruhr-uni-bochum.de>
References: <44501.202.41.111.151.1112005039.squirrel@202.41.111.151>
    <200503281031.j2SAV7i10841@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <37592.202.41.111.151.1117634915.squirrel@202.41.111.151>

hello everyone,

i'm using conjugate gradient diagonalization scheme.and i have this msg.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from c_bands : error #         1
     CG and DIIS diagonalization not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

why is it coming?and what shud i do so that it does not come?
thanks in advance!
Jaita


From emenendez at macul.ciencias.uchile.cl  Wed Jun  1 16:14:43 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Wed, 1 Jun 2005 10:14:43 -0400 (CLT)
Subject: [Pw_forum] pseudopotential generation with atomic
Message-ID: <Pine.LNX.4.58.0506010946350.9015@macul.ciencias.uchile.cl>

Dear Paolo,
Thanks for your advise. However, I still have the repeated message
 Try bisec -0.862352579398015       4.261671198721149E-004
 Try bisec -5.695456902913507E-002  4.261671198721149E-004
 Try bisec -0.415945865130657  ......

I have tried using lloc=1, as well as 0 and 2. I also tried moving rcut
betwwen 2.0 and 2.6, and I always have the same problem.
In fact, I wanted to generate RKKJ pseudopotententials, but having this
trouble I went to the TM potentials, which I had generated before with the former version of
ld1/trou.

Other strange behavior is that, when I use dft='PBE' the output reads
.....
    s(5P/5P) =  1.000000  <r> =   4.3420  <r2> =   22.6485  r(max) =   3.2505

   -------------------- End of All-electron run ----------------------


     --------------- Generating NC pseudopotential ---------------
....

but, using dft='LDA', the output reads
.....
     s(5P/5P) =  1.000000  <r> =   4.3420  <r2> =   22.6485  r(max) =   3.2505

     -------------------- End of All-electron run ----------------------


     -------------- Testing the pseudopotential ------------------------

 solution not found in ascheqps
 Try bisec  1.000000000000000E-006  3.206882287309431E-002
 solution not found in ascheqps
.....

The pseudopotential generation is absent in the output. In this case the
program ends, but the tests results read
  n l     nl             e AE (Ryd)       e PS (Ryd)   De AE-PS (Ryd)
  5 0     5S   1( 2.00)       -0.43815        0.00000       -0.43815
  5 1     5P   1( 0.00)       -0.09777        0.00000       -0.09777
i.e., the pseudopotential seems to not be calculated.

Best regards
Eduardo


From giannozz at nest.sns.it  Wed Jun  1 18:39:03 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 1 Jun 2005 16:39:03 +0000
Subject: [Pw_forum] pseudopotential generation with atomic
In-Reply-To: <Pine.LNX.4.58.0506010946350.9015@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0506010946350.9015@macul.ciencias.uchile.cl>
Message-ID: <200506011639.03622.giannozz@nest.sns.it>

On Wednesday 01 June 2005 14:14, Eduardo Ariel Menendez P wrote:

> I have tried using lloc=1, as well as 0 and 2. I also tried moving rcut
> between 2.0 and 2.6, and I always have the same problem.

> 4D  4  2   10.00  0.0  1.6  2.5
> 5S  5  0    2.00  0.0  2.4  2.5
> 5P  5  1    0.00  0.0  2.4  2.5

the principal quantum number (the first integer right of the label)
must be referred to the pseudopotential casse, not to the all-electron 
case, so: 1 for 5s, 2 for 5p, 3 for 4d. This is unfortunately not very 
clear (i.e. not clear at all) in the documentation (it is in the examples).
See the attached input and output.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
-------------- next part --------------
 &input
     atom='Cd',
     iswitch=3,
     dft='PBE',
     nld=3,
     rlderiv=2.5
     eminld=-1.0,
     emaxld=1.0,
     deld=0.05,
     config='[Kr] 4d10 5s2 5p0'
/
 &test
    pseudotype=1,
    nconf=1,
    configts(1)='4d10 5s2 5p0'
/
 &inputp
     lloc=1,
     file_pseudopw='Cd.TM',
     zval=12.0,
     tm=.true.
/
3
4D  3  2   10.00  0.0  1.6  1.6
5S  1  0    2.00  0.0  2.4  2.4
5P  2  1    0.00  0.0  2.4  2.4
-------------- next part --------------

     program ld1 starts. version 20-May-04
     today is  1Jun2005 at 16:28:47 

     -------------------- All-electron run ------------------------------

                                                                                
     scalar relativistic calculation

     atomic number is 48.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1239 r(mesh) =  99.86297 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1949.6083      -974.8041    -26525.9804
     2 0     2S 1( 2.00)      -289.4415      -144.7208     -3938.0838
     2 1     2P 1( 6.00)      -259.7080      -129.8540     -3533.5349
     3 0     3S 1( 2.00)       -53.9458       -26.9729      -733.9754
     3 1     3P 1( 6.00)       -44.1926       -22.0963      -601.2753
     4 0     4S 1( 2.00)        -7.7848        -3.8924      -105.9183
     4 1     4P 1( 6.00)        -4.9220        -2.4610       -66.9676
     3 2     3D 1(10.00)       -28.9318       -14.4659      -393.6408
     4 2     4D 1(10.00)        -0.8624        -0.4312       -11.7330
     5 0     5S 1( 2.00)        -0.4159        -0.2080        -5.6593
     5 1     5P 1( 0.00)        -0.0870        -0.0435        -1.1835

     eps = 8.6E-15  iter = 32
 
     Etot =  -11189.313006 Ry,   -5594.656503 Ha, -152239.554894 eV

     Ekin =   11643.488224 Ry,    5821.744112 Ha,  158418.972082 eV
     Encl =  -27054.240915 Ry,  -13527.120457 Ha, -368094.591037 eV
     Eh   =    4530.042716 Ry,    2265.021358 Ha,   61634.855179 eV
     Exc  =    -308.603031 Ry,    -154.301515 Ha,   -4198.791118 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0304  <r2> =    0.0012  r(max) =   0.0196
     s(1S/2S) = -0.012089
     s(1S/3S) = -0.005018
     s(1S/4S) = -0.002184
     s(1S/5S) = -0.000592
     s(2S/2S) =  1.000000  <r> =   0.1317  <r2> =    0.0204  r(max) =   0.1112
     s(2S/3S) = -0.003067
     s(2S/4S) = -0.001287
     s(2S/5S) = -0.000347
     s(2P/2P) =  1.000000  <r> =   0.1149  <r2> =    0.0161  r(max) =   0.0888
     s(2P/3P) = -0.002505
     s(2P/4P) = -0.000969
     s(2P/5P) = -0.000165
     s(3S/3S) =  1.000000  <r> =   0.3583  <r2> =    0.1468  r(max) =   0.3259
     s(3S/4S) = -0.000854
     s(3S/5S) = -0.000226
     s(3P/3P) =  1.000000  <r> =   0.3571  <r2> =    0.1480  r(max) =   0.3178
     s(3P/4P) = -0.000709
     s(3P/5P) = -0.000118
     s(4S/4S) =  1.000000  <r> =   0.8791  <r2> =    0.8757  r(max) =   0.7916
     s(4S/5S) = -0.000136
     s(4P/4P) =  1.000000  <r> =   0.9602  <r2> =    1.0567  r(max) =   0.8427
     s(4P/5P) = -0.000070
     s(3D/3D) =  1.000000  <r> =   0.3347  <r2> =    0.1333  r(max) =   0.2668
     s(3D/4D) = -0.000427
     s(4D/4D) =  1.000000  <r> =   1.2895  <r2> =    2.0329  r(max) =   0.9790
     s(5S/5S) =  1.000000  <r> =   2.8995  <r2> =    9.7602  r(max) =   2.3486
     s(5P/5P) =  1.000000  <r> =   4.5626  <r2> =   25.1924  r(max) =   3.3328

     -------------------- End of All-electron run ----------------------


     --------------- Generating NC pseudopotential ---------------


      Generating local potential, lloc=    1


      Wfc   4D  rcut= 1.600  Using Troullier-Martins method 
      This function has    0 nodes for 0 < r <    1.614


      Wfc   5S  rcut= 2.400  Using Troullier-Martins method 
      This function has    0 nodes for 0 < r <    2.408

     ------------ End of pseudopotential generation --------------------

     -------------------- All-electron run ------------------------------

                                                                                
     scalar relativistic calculation

     atomic number is 48.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1239 r(mesh) =  99.86297 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1949.6083      -974.8041    -26525.9804
     2 0     2S 1( 2.00)      -289.4415      -144.7208     -3938.0838
     2 1     2P 1( 6.00)      -259.7080      -129.8540     -3533.5349
     3 0     3S 1( 2.00)       -53.9458       -26.9729      -733.9754
     3 1     3P 1( 6.00)       -44.1926       -22.0963      -601.2753
     4 0     4S 1( 2.00)        -7.7848        -3.8924      -105.9183
     4 1     4P 1( 6.00)        -4.9220        -2.4610       -66.9676
     3 2     3D 1(10.00)       -28.9318       -14.4659      -393.6408
     4 2     4D 1(10.00)        -0.8624        -0.4312       -11.7330
     5 0     5S 1( 2.00)        -0.4159        -0.2080        -5.6593
     5 1     5P 1( 0.00)        -0.0870        -0.0435        -1.1835

     eps = 8.6E-15  iter = 32
 
     Etot =  -11189.313006 Ry,   -5594.656503 Ha, -152239.554894 eV

     Ekin =   11643.488224 Ry,    5821.744112 Ha,  158418.972082 eV
     Encl =  -27054.240915 Ry,  -13527.120457 Ha, -368094.591037 eV
     Eh   =    4530.042716 Ry,    2265.021358 Ha,   61634.855179 eV
     Exc  =    -308.603031 Ry,    -154.301515 Ha,   -4198.791118 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0304  <r2> =    0.0012  r(max) =   0.0196
     s(1S/2S) = -0.012089
     s(1S/3S) = -0.005018
     s(1S/4S) = -0.002184
     s(1S/5S) = -0.000592
     s(2S/2S) =  1.000000  <r> =   0.1317  <r2> =    0.0204  r(max) =   0.1112
     s(2S/3S) = -0.003067
     s(2S/4S) = -0.001287
     s(2S/5S) = -0.000347
     s(2P/2P) =  1.000000  <r> =   0.1149  <r2> =    0.0161  r(max) =   0.0888
     s(2P/3P) = -0.002505
     s(2P/4P) = -0.000969
     s(2P/5P) = -0.000165
     s(3S/3S) =  1.000000  <r> =   0.3583  <r2> =    0.1468  r(max) =   0.3259
     s(3S/4S) = -0.000854
     s(3S/5S) = -0.000226
     s(3P/3P) =  1.000000  <r> =   0.3571  <r2> =    0.1480  r(max) =   0.3178
     s(3P/4P) = -0.000709
     s(3P/5P) = -0.000118
     s(4S/4S) =  1.000000  <r> =   0.8791  <r2> =    0.8757  r(max) =   0.7916
     s(4S/5S) = -0.000136
     s(4P/4P) =  1.000000  <r> =   0.9602  <r2> =    1.0567  r(max) =   0.8427
     s(4P/5P) = -0.000070
     s(3D/3D) =  1.000000  <r> =   0.3347  <r2> =    0.1333  r(max) =   0.2668
     s(3D/4D) = -0.000427
     s(4D/4D) =  1.000000  <r> =   1.2895  <r2> =    2.0329  r(max) =   0.9790
     s(5S/5S) =  1.000000  <r> =   2.8995  <r2> =    9.7602  r(max) =   2.3486
     s(5P/5P) =  1.000000  <r> =   4.5626  <r2> =   25.1924  r(max) =   3.3328

     -------------------- End of All-electron run ----------------------


     -------------- Testing the pseudopotential ------------------------

                                                                                
     scalar relativistic calculation

     atomic number is 48.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1239 r(mesh) =  99.86297 xmin = -7.00 dx = 0.01250

     n l     nl             e AE (Ryd)       e PS (Ryd)   De AE-PS (Ryd) 
     3 2     4D   1(10.00)       -0.86235       -0.86236        0.00001
     1 0     5S   1( 2.00)       -0.41595       -0.41595        0.00000
     2 1     5P   1( 0.00)       -0.08698       -0.08698        0.00000

     eps = 3.1E-15  iter = 11
 
     Etot =  -11189.313006 Ry,   -5594.656503 Ha, -152239.554894 eV
     Etotps =   -92.421596 Ry,     -46.210798 Ha,   -1257.469751 eV
     dEtot_ae =       0.000000 Ry
     dEtot_ps =     -92.421596 Ry,   Delta E=      92.421596

     Ekin =      67.123154 Ry,      33.561577 Ha,     913.264211 eV
     Encl =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Ehrt =      86.884433 Ry,      43.442217 Ha,    1182.132224 eV
     Ecxc =     -13.149358 Ry,      -6.574679 Ha,    -178.907541 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=    -233.279825 Ry,    -116.639913 Ha,   -3173.958644 eV

     -------------- End of pseudopotential test ------------------------


From giannozz at nest.sns.it  Wed Jun  1 20:10:25 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 1 Jun 2005 18:10:25 +0000
Subject: [Pw_forum] conjugate gradient diagonalization
In-Reply-To: <37592.202.41.111.151.1117634915.squirrel@202.41.111.151>
References: <44501.202.41.111.151.1112005039.squirrel@202.41.111.151> <200503281031.j2SAV7i10841@yello.theochem.ruhr-uni-bochum.de> <37592.202.41.111.151.1117634915.squirrel@202.41.111.151>
Message-ID: <200506011810.25159.giannozz@nest.sns.it>

Hi Jaita

> i'm using conjugate gradient diagonalization scheme.
> and i have this msg. 
 >      CG and DIIS diagonalization not implemented

The conjugate gradient diagonalization scheme is not implemented
(not in the version of the code available on the web) together with
the 'Gamma tricks', i.e. using the fact that wavefunctions are real
in real space at q=0 to reduce to half the number of G-vectors and
the number of FFT. It is in the CVS version, though

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From leoant21 at hotmail.com  Thu Jun  2 11:15:37 2005
From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=)
Date: Thu, 02 Jun 2005 09:15:37 +0000
Subject: [Pw_forum] Questions on unit cell defination!
In-Reply-To: <20050602053735.5539.43666.Mailman@democritos.sissa.it>
Message-ID: <BAY9-F28033A1BCBB4031DFBE33CD1060@phx.gbl>

Dear all:
  I am trying to do some calculation on a system with space group 
R-3m(No.166). In PWgui, when I specify the ibrav parameter, I set it to be 
ibrav=4(Hexagonal and Trigonal P) and then specify atoms in a hexagonal 
unit cell and I got a right structure which can be displayed in XCrysDen, 
but I still wonder am I right to do so?

Regards
Hongbin Zhang

_________________________________________________________________
???? MSN Explorer:   http://explorer.msn.com/lccn  



From lijun_physics at yahoo.com.cn  Fri Jun  3 04:03:17 2005
From: lijun_physics at yahoo.com.cn (Lijun Zhang)
Date: Fri, 3 Jun 2005 10:03:17 +0800 (CST)
Subject: [Pw_forum] Question of DOS at Ef
Message-ID: <20050603020318.78220.qmail@web15609.mail.cnb.yahoo.com>

Dear all,
I wanted to calculate the accurate DOS at Fermi energy of some metal,
how to do it?
Any reply will be appreciated 


-------------------------------------------------
Lijun Zhang 
National Lab of Superhard Materials,
Jilin University, 
ChangChun 130012,
P.R.China
		
---------------------------------
DO YOU YAHOO!?
  ?????????????? 
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From giannozz at nest.sns.it  Fri Jun  3 13:40:22 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 3 Jun 2005 11:40:22 +0000
Subject: [Pw_forum] Questions on unit cell defination!
In-Reply-To: <BAY9-F28033A1BCBB4031DFBE33CD1060@phx.gbl>
References: <BAY9-F28033A1BCBB4031DFBE33CD1060@phx.gbl>
Message-ID: <200506031140.22171.giannozz@nest.sns.it>

On Thursday 02 June 2005 09:15, ? ?? wrote:

> I am trying to do some calculation on a system with space group
> R-3m(No.166). In PWgui, when I specify the ibrav parameter, I set
> it to be ibrav=4 (Hexagonal and Trigonal P) and then specify atoms
> in a hexagonal unit cell and I got a right structure which can be 
> displayed in XCrysDen, but I still wonder am I right to do so?

if the structure is right, what is the problem ?

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Fri Jun  3 13:57:55 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 3 Jun 2005 11:57:55 +0000
Subject: [Pw_forum] Question of DOS at Ef
In-Reply-To: <20050603020318.78220.qmail@web15609.mail.cnb.yahoo.com>
References: <20050603020318.78220.qmail@web15609.mail.cnb.yahoo.com>
Message-ID: <200506031157.55269.giannozz@nest.sns.it>

On Friday 03 June 2005 02:03, Lijun Zhang wrote:

> I wanted to calculate the accurate DOS at Fermi energy 
> of some metal, how to do it?

the DOS at Fermi energy is not printed (except in the calculation 
of electron-phonon coefficients) but the DOS at any energy can be 
printed using postprocessing code "dos.x". The dos are calculated 
in PP/dosg.f90 and flib/dost.f90, respectively for gaussian broadening 
and tetrahedra

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From lijun_physics at yahoo.com.cn  Fri Jun  3 15:12:46 2005
From: lijun_physics at yahoo.com.cn (Lijun Zhang)
Date: Fri, 3 Jun 2005 21:12:46 +0800 (CST)
Subject: [Pw_forum] Error about ph.x
Message-ID: <20050603131246.72497.qmail@web15607.mail.cnb.yahoo.com>

Dear all,
I have installed the latest version 2.1.3 with Portland Group compilers pgi5.2.4 and the ACML libraries.The pw.x works well,but the ph.x 
doesn't .After the SCF,the error appears,
./run_test: line 49: 16082 Segmentation fault      (core dumped) $PARA_PREFIX /home/pwscf/Yanming/nyl/pwscf/bin/ph.x $PARA_POSTFIX <h.phG.in >h.phG.out
and the system generate the core.16082 file.
In old version 2.0.4,this doesn't occur.
Could anyone tell me why?
Best regards


-------------------------------------------------
Lijun Zhang 
National Lab of Superhard Materials,
Jilin University, 
ChangChun 130012,
P.R.China
__________________________________________________
???????????????
http://cn.mail.yahoo.com
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From lijun_physics at yahoo.com.cn  Fri Jun  3 15:15:38 2005
From: lijun_physics at yahoo.com.cn (Lijun Zhang)
Date: Fri, 3 Jun 2005 21:15:38 +0800 (CST)
Subject: [Pw_forum] Error about ph.x
Message-ID: <20050603131538.21834.qmail@web15602.mail.cnb.yahoo.com>

Dear all,
I have installed the latest version 2.1.3 with Portland Group compilers pgi5.2.4 and the ACML libraries.The pw.x works well,but the ph.x 
doesn't .After the SCF,the error appears,
./run_test: line 49: 16082 Segmentation fault      (core dumped) $PARA_PREFIX /home/pwscf/Yanming/nyl/pwscf/bin/ph.x $PARA_POSTFIX <h.phG.in >h.phG.out
and the system generate the core.16082 file.
In old version 2.0.4,this doesn't occur.
Could anyone tell me why?
Best regards


-------------------------------------------------
Lijun Zhang 
National Lab of Superhard Materials,
Jilin University, 
ChangChun 130012,
P.R.China
__________________________________________________
???????????????
http://cn.mail.yahoo.com
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From giannozz at nest.sns.it  Fri Jun  3 20:21:25 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 3 Jun 2005 18:21:25 +0000
Subject: [Pw_forum] Error about ph.x
In-Reply-To: <20050603131538.21834.qmail@web15602.mail.cnb.yahoo.com>
References: <20050603131538.21834.qmail@web15602.mail.cnb.yahoo.com>
Message-ID: <200506031821.25130.giannozz@nest.sns.it>

On Friday 03 June 2005 13:15, Lijun Zhang wrote:

> I have installed the latest version 2.1.3 with Portland Group compilers
> pgi5.2.4 and the ACML libraries. The pw.x works well,but the ph.x doesn't
> .After the SCF,the error appears,
> ./run_test: line 49: 16082 Segmentation fault      (core dumped)
> $PARA_PREFIX /home/pwscf/Yanming/nyl/pwscf/bin/ph.x $PARA_POSTFIX <h.phG.in
> >h.phG.out and the system generate the core.16082 file.
> In old version 2.0.4,this doesn't occur.
> Could anyone tell me why?

very unlikely, based on the above information alone.

If you can, run the same job on a different machine and try to 
understand if it is a compiler dependent problem or not; if you 
cannot, please provide the data needed to reproduce the error. 

See also the many messages  on "segmentation fault" or 
"segmentation violation" in the archives of the mailing list, 
and the item in the documentation:
http://www.pwscf.org/guide/2.1.3/html-chapter/node9.html#SECTION00090080000000000000

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From lijun_physics at yahoo.com.cn  Sat Jun  4 04:50:16 2005
From: lijun_physics at yahoo.com.cn (Lijun Zhang)
Date: Sat, 4 Jun 2005 10:50:16 +0800 (CST)
Subject: [Pw_forum] Question of DOS at Ef
In-Reply-To: <200506031157.55269.giannozz@nest.sns.it>
Message-ID: <20050604025016.55677.qmail@web15602.mail.cnb.yahoo.com>

Hi Paolo,
Thanks for your helps.
In fact I have calculated the DOS with tetrahedra method,
but I meet a problem.In scf step there is a Ef,and I integrate
the total DOS,I also get a "fermi energy" at which the integrated 
DOS is equal to the number of total electrons in cell.
But there is discrepancies between the two energy,
and there is also  discrepancies(sometimes very notable) 
between the two "DOS at Fermi energy".
Is this due to the calculation uncertainty?

From jaita at jncasr.ac.in  Sat Jun  4 11:12:05 2005
From: jaita at jncasr.ac.in (Jaita Paul)
Date: Sat, 4 Jun 2005 14:42:05 +0530 (IST)
Subject: [Pw_forum] parallel version of quantum espresso.
Message-ID: <42848.202.41.111.151.1117876325.squirrel@202.41.111.151>

hello everyone,

We compiled the parallel version of the code in the cluster(rocks cluster)
with the following specifications:
Sun Fire V60x: RHE Linux 2.1 :20 processors (Xeon @2.8 GHz) :20 GB
but I'm not being able to follow the following in the output file.can
someone help me explain what msg they carry?

the section of the output is attached below.
best regards,
jaita


     Parallel version (MPI)

     Number of processors in use:      10
     K-points division:     npool  =    5
     R & G space division:  nprocp =    2



     Planes per process (thick) : nr3 =125 npp =  63 ncplane =  960

     Planes per process (smooth): nr3s= 90 npps=  45 ncplanes=  405

 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1     63    318  26728   45    163   9503   54   1814
  2     62    319  26741   45    162   9498   53   1811
  0    125    637  53469   90    325  19001  107   3625



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Sat Jun  4 12:40:58 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Sat, 4 Jun 2005 12:40:58 +0200 (CEST)
Subject: [Pw_forum] parallel version of quantum espresso.
In-Reply-To: <42848.202.41.111.151.1117876325.squirrel@202.41.111.151>
Message-ID: <Pine.LNX.4.44.0506041228240.17922-100000@yello.theochem.ruhr-uni-bochum.de>

On Sat, 4 Jun 2005, Jaita Paul wrote:

JP> hello everyone,
JP> 

JP> We compiled the parallel version of the code in the cluster(rocks cluster)
JP> with the following specifications:
JP> Sun Fire V60x: RHE Linux 2.1 :20 processors (Xeon @2.8 GHz) :20 GB
JP> but I'm not being able to follow the following in the output file.can
JP> someone help me explain what msg they carry?

jaita,

this part of the output tells you, how the job is
distributed across the cluster.

JP> the section of the output is attached below.
JP> best regards,
JP> jaita
JP> 
JP> 
JP>      Parallel version (MPI)
JP> 
JP>      Number of processors in use:      10

so you have started a job with 10 copies, i.e. either
using half the machine or only one processor per node.
if you wanted to use the whole machine, you should 
double the number of processes in the mpirun command.

JP>      K-points division:     npool  =    5
JP>      R & G space division:  nprocp =    2

these processors have been divided into 5 pools
and each of these pools contains 2 processors.

during your job the 5 pools handle k-points in batches of 
5 simultaneously. this form of parallelization is the most
efficient one, as the calculations per k-point are
rather independent. in a serial job k-points are handled
one after another. 

now for each k-point, the wavefunction is distributed
across two processors. this puts a much higher strain
on the communication and is not that well parallelizable, 
but has the advantage of reducing the memory requirements 
almost linearly with the number of nodes per pools.
the following table gives summary of how the various
gridpoints are distributed across the nodes.

depending on the size and kind of your system and
the type of communication hardware, there may be
different ways to distribute a job most efficiently
across the nodes. please check out the manual section
7.4 Parallelization issue for more details.

regards,
	axel.

JP> 
JP> 
JP> 
JP>      Planes per process (thick) : nr3 =125 npp =  63 ncplane =  960
JP> 
JP>      Planes per process (smooth): nr3s= 90 npps=  45 ncplanes=  405
JP> 
JP>  Proc/  planes cols    G   planes cols    G    columns  G
JP>  Pool       (dense grid)      (smooth grid)   (wavefct grid)
JP>   1     63    318  26728   45    163   9503   54   1814
JP>   2     62    319  26741   45    162   9498   53   1811
JP>   0    125    637  53469   90    325  19001  107   3625
JP> 
JP> _______________________________________________
JP> Pw_forum mailing list
JP> Pw_forum at pwscf.org
JP> http://www.democritos.it/mailman/listinfo/pw_forum
JP> 
JP> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From leoant21 at hotmail.com  Sun Jun  5 02:34:03 2005
From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=)
Date: Sun, 05 Jun 2005 00:34:03 +0000
Subject: [Pw_forum] Question on occupation method!
In-Reply-To: <20050604053736.8482.20626.Mailman@democritos.sissa.it>
Message-ID: <BAY9-F28417CAF17EA9CE8BDFE9D1F80@phx.gbl>

Dear all:
  When I perform a calculation on the system with space group R-3m and 
choose Occupations=tetrahedra, the program cannot do the calculation and 
give me the error message below: 
     from tetrahedra:error#1
     cannot remap grid on K-point list
where I have tried several types of K-points, say, autogenerated 1*1*1, 
7*7*7,gamma point only. So plz tell me what's wrong.

Regards
Hongbin Zhang

_________________________________________________________________
???? MSN Explorer:   http://explorer.msn.com/lccn/  



From leoant21 at hotmail.com  Sun Jun  5 14:51:09 2005
From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=)
Date: Sun, 05 Jun 2005 12:51:09 +0000
Subject: [Pw_forum] Questions on display Fermi Surface(continued)
In-Reply-To: <20050601053843.3265.38661.Mailman@democritos.sissa.it>
Message-ID: <BAY9-F22F257245028BD4AECA8B2D1F80@phx.gbl>


>On Tue, 2005-05-31 at 09:45 +0000, Paolo Giannozzi wrote:
> > On Tuesday 31 May 2005 02:34, ????????? wrote:
> >
> > > I have been wondering how to get a 3D/2D fermi surface after
> > > my calculation of band structure, but I don't know how to do.
> >
> > have a look at XcrySDen: http://www.xcrysden.org/
>
>In particular, you might look at:
>
>http://www.xcrysden.org/doc/XSF.html
>
>where you should read the following sections:  Specification of 2D and
>3D scalar-fields and Bandgrids (visualization of Fermi surfaces)
>
>Regards, Tone
Thank you for you kind guide first.
  
   After reading the XSF.html mentioned, It seems to me it's easy to get a 
Fermi surface of a realistic material plotted. However when I try to follow 
the example of the given Fermi surface along with XCrysDen package, which 
is said to be that of RhFCCBulk, and try to get a similiar picture through 
my own calculation on FCC structured Rh metal, I found it's so hard. Thus 
here I want to ask 2 further questions:
    1. In the sample Fermi Surface file, when define "first spanning vector 
of the bandgrid (i.e. first reciprocal lattice vector)" and the two 
follows, the data are different from the PWSCF format I think, as to the 
first reciprocal lattice vector, say, in the example file it gives 
C(i+j-k), where C is a constant; but in the PWSCF format, the first 
reciprocal lattice vector should be D(-i-j+k) format, and further more,the 
two constants C, D don't have the same value or a value I can interprete in 
an reasonable way. And, the fermi energy given isn't the same as what I 
calculated. So, what's wrong? Is the sample Fermi Surface XSF file belong 
to element Rh with FCC structure?
    2. I wonder if there is a convenient way to get energy values which 
should be inputted in the XSF Fermi Surface file. You see, in the XSF file, 
one must get energy for a K-grid in the whole reciprocal unit cell, while 
calculation performed by PWSCF usually in the Brillouin Zone. Do I have to 
get it manually one by one for those K_points beyond the first Brillouin 
Zone?
 
With my kindest Regards

Hongbin Zhang

_________________________________________________________________
???????? MSN Explorer:   http://explorer.msn.com/lccn/  



From eyvaz_isaev at yahoo.com  Sun Jun  5 16:11:00 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 5 Jun 2005 07:11:00 -0700 (PDT)
Subject: [Pw_forum] Question on occupation method!
In-Reply-To: <BAY9-F28417CAF17EA9CE8BDFE9D1F80@phx.gbl>
Message-ID: <20050605141100.676.qmail@web60315.mail.yahoo.com>

Hi, 

Probably, you use k-points with a shift of the origin,
i.e., say, 
8 8 8 1 1 1. But the \Gamma point is required for the
tetrahedra method. So, try N1 N2 N3 0 0 0.

By the way, the combination of 1x1x1 (and the same for
Gamma point)  and tetrahedra method is meaningless,
because for the last method at least 4 k-points are
required. Please have a look at Lehman&Taut (in
Physica Status Solidi B) and Blochl et al. (in PRB)
papers. 

Bests,
Eyvaz. 

--- ?? ???? <leoant21 at hotmail.com> wrote:

> Dear all:
>   When I perform a calculation on the system with
> space group R-3m and 
> choose Occupations=tetrahedra, the program cannot do
> the calculation and 
> give me the error message below: 
>      from tetrahedra:error#1
>      cannot remap grid on K-point list
> where I have tried several types of K-points, say,
> autogenerated 1*1*1, 
> 7*7*7,gamma point only. So plz tell me what's wrong.
> 
> Regards
> Hongbin Zhang
> 
>
_________________________________________________________________
> ???????? MSN Explorer:  
> http://explorer.msn.com/lccn/  
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


__________________________________________________
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http://mail.yahoo.com 


From mpayami at aeoi.org.ir  Mon Jun  6 06:33:58 2005
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Mon, 6 Jun 2005 09:03:58 +0430
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
References: <Pine.LNX.4.58.0505251900300.27256@macul.ciencias.uchile.cl> <000501c56383$6b4644c0$6e6910ac@mahmoudctpm> <1117530040.23656.1.camel@localhost.localdomain> <000001c565d4$c7326d10$6e6910ac@mahmoudctpm> <1117541249.3044.19.camel@localhost.localdomain>
Message-ID: <002101c56a50$f4b68f20$6e6910ac@mahmoudctpm>

Dear Tone,

Thank you very much for your reply. Of course I need to specify a plane in
an arbitrary direction. Your suggestion needs some elaborations, i.e. one
should already know the answer. My request is for example specifying all
atoms in a plane of say fcc structure just by clicking on 3 noncollinear
atoms in that plane (every 3 noncollinear point defines a plane). I do not
know how much complicated is implementing.

Best regards,
Mahmoud

>
> If your system is a surface (slab), you can use the menu "Tools-->Color
> Scheme", and play with the "Slab colors" options, because in this case
> you probably want to highlight atoms lying in plane parallel to xy
> plane. Otherwise, if the plane of interest is not one of xy, xz, or yz
> then you edit the structure file (i.e. XSF file), and replace atoms of
> interest with some other "atomic species", and then you color these
> "other" atomic species accordingly (Modify-->Atomic color).
>
> Best regards, Tone
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>




From giannozz at nest.sns.it  Mon Jun  6 13:08:50 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 6 Jun 2005 11:08:50 +0000
Subject: [Pw_forum] Question on occupation method!
In-Reply-To: <20050605141100.676.qmail@web60315.mail.yahoo.com>
References: <20050605141100.676.qmail@web60315.mail.yahoo.com>
Message-ID: <200506061108.50596.giannozz@nest.sns.it>

On Sunday 05 June 2005 14:11, Eyvaz Isaev wrote:

> Probably, you use k-points with a shift of the origin,
> i.e., say, 8 8 8 1 1 1. But the \Gamma point is required
> for the tetrahedra method. So, try N1 N2 N3 0 0 0.

not always required, but often it is. The problem is that
the automatic grid of k-point should have the symmetry 
of the crystal. This is guaranteed to be true if there is 
no shift, but in the presence of a shift, one may run into 
trouble.

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From massimiliano.bonomi at mi.infn.it  Mon Jun  6 12:08:52 2005
From: massimiliano.bonomi at mi.infn.it (Massimiliano Bonomi)
Date: Mon, 06 Jun 2005 12:08:52 +0200
Subject: [Pw_forum] temperature oscillations with nose' thermostat
Message-ID: <42A420B4.2060304@mi.infn.it>

  Dear users,
I'm running molecular dynamics with fpmd (in espresso v. 2.1.3 package) 
of a solid assembled with cluster of gold.
After reaching the electronic ground state i've started the dynamics 
using nose' thermostat
both on ions and electron, choosing the right thermostat frequencies 
(for ions half the higher phonon frequency, for electrons 2/3 times the 
higher phonon frequency).

During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K  
the temperature of the system  made big oscillations around 300K (even 
of 200K!!).

Is it normal?? How can i reduce the width of these oscillations?

Best regards and thanks in advance.
Massimiliano Bonomi.

-- 

Massimiliano Bonomi
Dipartimento di Fisica, Universit? degli Studi di Milano  
via Celoria, 16 - 20133 Milano, Italy
ph. +39 02 50317 717
e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it




From massimiliano.bonomi at mi.infn.it  Mon Jun  6 12:09:26 2005
From: massimiliano.bonomi at mi.infn.it (Massimiliano Bonomi)
Date: Mon, 06 Jun 2005 12:09:26 +0200
Subject: [Pw_forum] some fpmd options
Message-ID: <42A420D6.8040403@mi.infn.it>

  Dear users,
are these options for fpmd

- electron temperature control= rescaling
- ion temperature control = rescaling
- ion velocities = random

really implemented in espresso 2.1.3??
I had some problems using them...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  control_flags  : error #         1
      unknown electron_temperature rescaling
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  control_flags  : error #         1
      unknown ion_temperature rescaling
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  control_flags  : error #         1
      unknown ion_velocities random
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Best regards and thanks in advance.
Massimiliano Bonomi.

-- 
Massimiliano Bonomi
Dipartimento di Fisica, Universit? degli Studi di Milano  
via Celoria, 16 - 20133 Milano, Italy
ph. +39 02 50317 717
e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it




From emenendez at macul.ciencias.uchile.cl  Mon Jun  6 13:32:22 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Mon, 6 Jun 2005 07:32:22 -0400 (CLT)
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
Message-ID: <Pine.LNX.4.58.0506060727450.17587@macul.ciencias.uchile.cl>

Dear Mahmoud,
There is an example of what you need (and so do I) in the Picture Gallery
(see http://www.xcrysden.org/Pictures.html). However, I am afraid that
this feature works only in combination with CRYSTAL.
Best regards
Eduardo

Message: 3
From: "Mahmoud Payami" <mpayami at aeoi.org.ir>
To: <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] how to specify atoms in a plane by XCrySDen?
Date: Mon, 6 Jun 2005 09:03:58 +0430
Reply-To: pw_forum at pwscf.org

Dear Tone,

Thank you very much for your reply. Of course I need to specify a plane in
an arbitrary direction. Your suggestion needs some elaborations, i.e. one
should already know the answer. My request is for example specifying all
atoms in a plane of say fcc structure just by clicking on 3 noncollinear
atoms in that plane (every 3 noncollinear point defines a plane). I do not
know how much complicated is implementing.

Best regards,
Mahmoud

>
> If your system is a surface (slab), you can use the menu "Tools-->Color
> Scheme", and play with the "Slab colors" options, because in this case
> you probably want to highlight atoms lying in plane parallel to xy
> plane. Otherwise, if the plane of interest is not one of xy, xz, or yz
> then you edit the structure file (i.e. XSF file), and replace atoms of
> interest with some other "atomic species", and then you color these
> "other" atomic species accordingly (Modify-->Atomic color).
>
> Best regards, Tone
>
> _______________________________________________
> 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


End of Pw_forum Digest


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon Jun  6 13:33:07 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 6 Jun 2005 13:33:07 +0200 (CEST)
Subject: [Pw_forum] temperature oscillations with nose' thermostat
In-Reply-To: <42A420B4.2060304@mi.infn.it>
Message-ID: <Pine.LNX.4.44.0506061324170.514-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 6 Jun 2005, Massimiliano Bonomi wrote:

MB>   Dear users,

[...]

massimiliano,

MB> During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K  
MB> the temperature of the system  made big oscillations around 300K (even 
MB> of 200K!!).
MB> 
MB> Is it normal?? How can i reduce the width of these oscillations?

probably yes. it depends a bit on the number of movable atoms.
the fewer atoms you have, the larger the oscillations.
just think of it as bunch of two atom oscillators. for each of them,
the kinetic energy becomes zero at the turning points. they won't all
have the exeact same frequency and phase, so if you have a large number
of them, this averages out. to give you an estimate, for a system with
33 water molecules at 300K the instantaneous temperature may easily go
up to 400K or down to 200K.

best regards,
	axel.

MB> 
MB> Best regards and thanks in advance.
MB> Massimiliano Bonomi.
MB> 
MB> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From mpayami at aeoi.org.ir  Mon Jun  6 14:08:16 2005
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Mon, 6 Jun 2005 16:38:16 +0430
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
References: <Pine.LNX.4.58.0506060727450.17587@macul.ciencias.uchile.cl>
Message-ID: <000701c56a90$6be323d0$6e6910ac@mahmoudctpm>

Dear Eduardo,
Thank you for suggestion. But it seems all the cases in the gallery is
consistent with the slab options in {+x, -x, +y,...} directions.
Best regards,
Mahmoud



> Dear Mahmoud,
> There is an example of what you need (and so do I) in the Picture Gallery
> (see http://www.xcrysden.org/Pictures.html). However, I am afraid that
> this feature works only in combination with CRYSTAL.
> Best regards
> Eduardo
>
> Message: 3
> From: "Mahmoud Payami" <mpayami at aeoi.org.ir>
> To: <pw_forum at pwscf.org>
> Subject: Re: [Pw_forum] how to specify atoms in a plane by XCrySDen?
> Date: Mon, 6 Jun 2005 09:03:58 +0430
> Reply-To: pw_forum at pwscf.org
>
> Dear Tone,
>
> Thank you very much for your reply. Of course I need to specify a plane in
> an arbitrary direction. Your suggestion needs some elaborations, i.e. one
> should already know the answer. My request is for example specifying all
> atoms in a plane of say fcc structure just by clicking on 3 noncollinear
> atoms in that plane (every 3 noncollinear point defines a plane). I do not
> know how much complicated is implementing.
>
> Best regards,
> Mahmoud
>
> >
> > If your system is a surface (slab), you can use the menu "Tools-->Color
> > Scheme", and play with the "Slab colors" options, because in this case
> > you probably want to highlight atoms lying in plane parallel to xy
> > plane. Otherwise, if the plane of interest is not one of xy, xz, or yz
> > then you edit the structure file (i.e. XSF file), and replace atoms of
> > interest with some other "atomic species", and then you color these
> > "other" atomic species accordingly (Modify-->Atomic color).
> >
> > Best regards, Tone
> >
> > _______________________________________________
> > 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
>
>
> End of Pw_forum Digest
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



From tone.kokalj at ijs.si  Wed Jun  8 08:22:06 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Wed, 8 Jun 2005 08:22:06 +0200 (CEST)
Subject: [Pw_forum] Questions on display Fermi Surface(continued)
Message-ID: <32809.213.253.65.52.1118211726.squirrel@webmail.ijs.si>

On Sun, 2005-06-05 at 12:51 +0000, ??  ?????? wrote:
> Thank you for you kind guide first.
>

>     1. In the sample Fermi Surface file, when define "first
>     spanning vector of the bandgrid (i.e. first reciprocal lattice
> vector)" and the two  follows, the data are different from the PWSCF
> format I think, as to the  first reciprocal lattice vector, say, in the
> example file it gives  C(i+j-k), where C is a constant; but in the PWSCF
> format, the first  reciprocal lattice vector should be D(-i-j+k) format ,
> and further more,the  two constants C, D don't have the same value or a
> value I can interprete in  an reasonable way.

The Rh-fcc example was not computed by the PWscf, therefore the
direction of the lattice vectors is different. About the constants: they
are 1/a_0 and not 2pi/a_0 in that file. The contant is not that
important, because xcrysden merely plot the Fermi surface, and by only
scaling the vectors the FS picture is the same.

>     2. I wonder if there is a convenient way to get energy values which
> should be inputted in the XSF Fermi Surface file. You see, in the XSF
> file,  one must get energy for a K-grid in the whole reciprocal unit
> cell, while  calculation performed by PWSCF usually in the Brillouin
> Zone. Do I have to  get it manually one by one for those K_points beyond
> the first Brillouin  Zone?

You will have to do that by yourself with some coding. You need to use the
relations: E(k) = E(-k) and E(k+K) = E(k), hence you can rearrange all
the k-points into the whole reciprocal unit cell (use also nosym
= .true. during the PWscf calculation)

Regards, Tone





From tone.kokalj at ijs.si  Wed Jun  8 08:33:26 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Wed, 8 Jun 2005 08:33:26 +0200 (CEST)
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
Message-ID: <32814.213.253.65.52.1118212406.squirrel@webmail.ijs.si>

On Mon, 2005-06-06 at 07:32 -0400, Eduardo Ariel Menendez P wrote:
> Dear Mahmoud,
> There is an example of what you need (and so do I) in the Picture Gallery
> (see http://www.xcrysden.org/Pictures.html). However, I am afraid that
> this feature works only in combination with CRYSTAL.

That is correct, but it also works for WIEN2k, and here one can do some
trick to get an arbitrary plane displayed (the WIEN2k is not needed to get
that done).

The recipe is the following:

1. display your structure

2. save your structure as WIEN2k struct file
   (File-->Save WIEN2k Struct File)
    [[ lets say we save in myfile.struct. Then we need to create a
        myfile/ directory and copy the myfile.struct into it. ]]

3. execute: xcrysden --wien_density myfile/

4. select "2D Density plot". A control window for selection
   of plane will appear. Select the plane you want, and print the
   picture.

Best regards, Tone





From mpayami at aeoi.org.ir  Wed Jun  8 11:17:50 2005
From: mpayami at aeoi.org.ir (Mahmoud Payami)
Date: Wed, 8 Jun 2005 13:47:50 +0430
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
References: <32814.213.253.65.52.1118212406.squirrel@webmail.ijs.si>
Message-ID: <000501c56c0a$f1c66130$6e6910ac@mahmoudctpm>

Dear Tone,

Many thanks for your solution.

Best regards,
Mahmoud


> That is correct, but it also works for WIEN2k, and here one can do some
> trick to get an arbitrary plane displayed (the WIEN2k is not needed to get
> that done).
>
> The recipe is the following:
>
> 1. display your structure
>
> 2. save your structure as WIEN2k struct file
>    (File-->Save WIEN2k Struct File)
>     [[ lets say we save in myfile.struct. Then we need to create a
>         myfile/ directory and copy the myfile.struct into it. ]]
>
> 3. execute: xcrysden --wien_density myfile/
>
> 4. select "2D Density plot". A control window for selection
>    of plane will appear. Select the plane you want, and print the
>    picture.
>
> Best regards, Tone
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>




From ykanai at Princeton.EDU  Thu Jun  9 01:28:41 2005
From: ykanai at Princeton.EDU (Yosuke Kanai)
Date: Wed, 08 Jun 2005 19:28:41 -0400
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
References: <32814.213.253.65.52.1118212406.squirrel@webmail.ijs.si>
Message-ID: <42A77F29.6050403@princeton.edu>

Dear Tone.

While I was following the procedure you described below from axsf file,
I encountered an error when I was saving it as WIEN struct file, saying

ERROR while executing "nn" program;
ERROR Code: please specify nn-bondlength factor: (usually=2)

I have not been able to figure this out.
Do you know what I must to do in this case ?

Thanks in advance,

Yosuke




Tone Kokalj wrote:

>On Mon, 2005-06-06 at 07:32 -0400, Eduardo Ariel Menendez P wrote:
>  
>
>>Dear Mahmoud,
>>There is an example of what you need (and so do I) in the Picture Gallery
>>(see http://www.xcrysden.org/Pictures.html). However, I am afraid that
>>this feature works only in combination with CRYSTAL.
>>    
>>
>
>That is correct, but it also works for WIEN2k, and here one can do some
>trick to get an arbitrary plane displayed (the WIEN2k is not needed to get
>that done).
>
>The recipe is the following:
>
>1. display your structure
>
>2. save your structure as WIEN2k struct file
>   (File-->Save WIEN2k Struct File)
>    [[ lets say we save in myfile.struct. Then we need to create a
>        myfile/ directory and copy the myfile.struct into it. ]]
>
>3. execute: xcrysden --wien_density myfile/
>
>4. select "2D Density plot". A control window for selection
>   of plane will appear. Select the plane you want, and print the
>   picture.
>
>Best regards, Tone
>
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>





From silviu at Princeton.EDU  Thu Jun  9 07:34:13 2005
From: silviu at Princeton.EDU (Silviu Zilberman)
Date: Thu, 09 Jun 2005 01:34:13 -0400
Subject: [Pw_forum] XCrySDen scripts
Message-ID: <42A7D4D5.4050107@Princeton.EDU>

Hi,

I am trying to plot many molecular orbitals with xcrysden, in an 
automated fashion. I adapted the script 'plot_all_MO.sh 
<http://www.xcrysden.org/doc/prog/plot_all_MO.sh>' that is on the 
software web site, and it works fine. However, is I want to plot iso 
surfaces with positive and negative values then it becomes more 
complicated. Some of the molecular orbitals do not change sign and in 
that case specifying a threshold for (say) negative values yields (not 
surprisingly) an error message, saying that the threshold value is out 
of range.

Is there a way to get in the xcrysden script the minimal and maximal 
values of the density? If I have it, then it seems quite easy to modify 
the script to fix this problem.

Thanks, Silviu.


From tone.kokalj at ijs.si  Thu Jun  9 11:21:45 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Thu, 09 Jun 2005 11:21:45 +0200
Subject: [Pw_forum] XCrySDen scripts
In-Reply-To: <42A7D4D5.4050107@Princeton.EDU>
References: <42A7D4D5.4050107@Princeton.EDU>
Message-ID: <1118308905.8810.32.camel@localhost.localdomain>

On Thu, 2005-06-09 at 01:34 -0400, Silviu Zilberman wrote:
> 
> Is there a way to get in the xcrysden script the minimal and maximal 
> values of the density? If I have it, then it seems quite easy to modify 
> the script to fix this problem.

Yes, there is:

set minvalue  [xc_iso minvalue]
set maxvalue  [xc_iso maxvalue]

Now, the $minvalue and $maxvalue contain the minimum and maximum values.
But use this in the proper place in the script, i.e., after the
data-grid is read (i.e. after the call to DataGridOK).

Best regards,
Tone

P.S.: maybe we should change to private channel for the xcrysden
questions, because this is a bit off the mailing list topic.




From tone.kokalj at ijs.si  Thu Jun  9 11:22:29 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Thu, 09 Jun 2005 11:22:29 +0200
Subject: [Pw_forum] how to specify atoms in a plane by XCrySDen?
In-Reply-To: <42A77F29.6050403@princeton.edu>
References: <32814.213.253.65.52.1118212406.squirrel@webmail.ijs.si>
	 <42A77F29.6050403@princeton.edu>
Message-ID: <1118308949.8810.33.camel@localhost.localdomain>

On Wed, 2005-06-08 at 19:28 -0400, Yosuke Kanai wrote:
> Dear Tone.
> 
> While I was following the procedure you described below from axsf file,
> I encountered an error when I was saving it as WIEN struct file, saying
> 
> ERROR while executing "nn" program;
> ERROR Code: please specify nn-bondlength factor: (usually=2)
> 
> I have not been able to figure this out.
> Do you know what I must to do in this case ?

Please send me your xasf file. I will see what is going on.

Regards, Tone



From mousumi at jncasr.ac.in  Sat Jun 11 11:13:38 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Sat, 11 Jun 2005 14:43:38 +0530 (IST)
Subject: [Pw_forum] error in phonon calculation
Message-ID: <49271.202.41.111.151.1118481218.squirrel@202.41.111.151>

Dear All,

       I am trying to do Gamma point phonon calculation of relaxed
Pb_di_acetate molecule, just after the scf run in a machine with
following specifications:
        Sun Fire V60x  RHE Linux 2.1

        It stops giving the error msg below after running for some time
and typing -

"     Atomic displacements:
     There are  45 irreducible representations

     Representation     1      1 modes - To be done

    ...............................


     Representation    44      1 modes - To be done

     Representation    45      1 modes - To be done

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cinterpolate : error #         1
     not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
2
                                                                   "


            May I know what I should do now to get rid of the following 
error msg? Here is my input file for the phonon calculation.



Phonons of Pb_di_acetate_rel
 &inputph
   tr2_ph=4.0d-14,
   prefix='Pb_di_acetate_rel',
   trans=.true.,
   amass(1)=12.01000,
   amass(2)=1.00000,
   amass(3)=15.99990,
   amass(4)=207.1900,
   outdir='./tmp/',
   fildyn='Pb_di_acetate_rel.dynx',
 /
0.0 0.0 0.0

                    Best regards,   mousumi


From eyvaz_isaev at yahoo.com  Sat Jun 11 12:34:46 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 11 Jun 2005 03:34:46 -0700 (PDT)
Subject: [Pw_forum] error in phonon calculation
In-Reply-To: <49271.202.41.111.151.1118481218.squirrel@202.41.111.151>
Message-ID: <20050611103447.64578.qmail@web60325.mail.yahoo.com>

Hi,

I can guess that you use 

K_POINTS {gamma}

for integration, suggesting that you have a big
system. If so, you can change to

K_POINTS {automatic}
 1 1 1 0 0 0

The solution is due to Paolo, I remember. If not,
please correct me.

Bests,
Eyvaz.

--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
wrote:

> Dear All,
> 
>        I am trying to do Gamma point phonon
> calculation of relaxed
> Pb_di_acetate molecule, just after the scf run in a
> machine with
> following specifications:
>         Sun Fire V60x  RHE Linux 2.1
> 
>         It stops giving the error msg below after
> running for some time
> and typing -
> 
> "     Atomic displacements:
>      There are  45 irreducible representations
> 
>      Representation     1      1 modes - To be done
> 
>     ...............................
> 
> 
>      Representation    44      1 modes - To be done
> 
>      Representation    45      1 modes - To be done
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cinterpolate : error #         1
>      not implemented
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> 2
>                                                     
>               "
> 
> 
>             May I know what I should do now to get
> rid of the following 
> error msg? Here is my input file for the phonon
> calculation.
> 
> 
> 
> Phonons of Pb_di_acetate_rel
>  &inputph
>    tr2_ph=4.0d-14,
>    prefix='Pb_di_acetate_rel',
>    trans=.true.,
>    amass(1)=12.01000,
>    amass(2)=1.00000,
>    amass(3)=15.99990,
>    amass(4)=207.1900,
>    outdir='./tmp/',
>    fildyn='Pb_di_acetate_rel.dynx',
>  /
> 0.0 0.0 0.0
> 
>                     Best regards,   mousumi
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
__________________________________ 
Discover Yahoo! 
Use Yahoo! to plan a weekend, have fun online and more. Check it out! 
http://discover.yahoo.com/


From mousumi at jncasr.ac.in  Sat Jun 11 18:00:24 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Sat, 11 Jun 2005 21:30:24 +0530 (IST)
Subject: [Pw_forum] error in phonon calculation
In-Reply-To: <20050611103447.64578.qmail@web60325.mail.yahoo.com>
References: <49271.202.41.111.151.1118481218.squirrel@202.41.111.151>
    <20050611103447.64578.qmail@web60325.mail.yahoo.com>
Message-ID: <37377.202.41.111.151.1118505624.squirrel@202.41.111.151>

Dear Sir,

            Yes, earlier I was using  K_POINTS gamma.

            Then after your suggestion, I relaxed the structure again with

                    K_POINTS automatic
                     1 1 1 0 0 0

Then with the files those were save in the ./tmp directory, I started ph.x
run with the following input file.

----------------------------------------------------------------
Phonons of Pb_di_acetate_rel
 &inputph
   tr2_ph=4.0d-14,
   prefix='Pb_di_acetate_rel',
   trans=.true.,
   amass(1)=12.01000,
   amass(2)=1.00000,
   amass(3)=15.99990,
   amass(4)=207.1900,
   outdir='./tmp/',
   fildyn='Pb_di_acetate_rel.dynx',
 /
0.0 0.0 0.0
------------------------------------------------------------------

And still then, the following error msg comes and the code stops running
any more.
-------------------------------------------------------------------
            ........

     Representation    43      1 modes - To be done

     Representation    44      1 modes - To be done

     Representation    45      1 modes - To be done
     PHONON       :  2m 0.85s CPU time



     Representation #  1 mode #   1
forrtl: severe (24): end-of-file during read, unit 99, file
/home/mousumi-data/pwgui/acetic_acid_comps/Lead_di_acetate/from_Cadiacetate_finstruc/./tmp/recover
Image              PC        Routine            Line        Source
ph.x               0828C6D9  Unknown               Unknown  Unknown
ph.x               0824FAE5  Unknown               Unknown  Unknown
ph.x               082500DC  Unknown               Unknown  Unknown
ph.x               0826880F  Unknown               Unknown  Unknown
ph.x               080A65FE  Unknown               Unknown  Unknown
ph.x               0809569F  Unknown               Unknown  Unknown
ph.x               00000000  Unknown               Unknown  Unknown

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

             So, I am worried about what I am making wrong and how to get
correct result for Gamma pt phonon frequencies now. Is there
some fault that I am making in the ph.x input file? How to
get rid of this situation?

             Your suggestions and advices in this regard will be great
help for me.

              Best regards,   mousumi







> Hi,
>
> I can guess that you use
>
> K_POINTS {gamma}
>
> for integration, suggesting that you have a big
> system. If so, you can change to
>
> K_POINTS {automatic}
>  1 1 1 0 0 0
>
> The solution is due to Paolo, I remember. If not,
> please correct me.
>
> Bests,
> Eyvaz.
>
> --- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
> wrote:
>
>> Dear All,
>>
>>        I am trying to do Gamma point phonon
>> calculation of relaxed
>> Pb_di_acetate molecule, just after the scf run in a
>> machine with
>> following specifications:
>>         Sun Fire V60x  RHE Linux 2.1
>>
>>         It stops giving the error msg below after
>> running for some time
>> and typing -
>>
>> "     Atomic displacements:
>>      There are  45 irreducible representations
>>
>>      Representation     1      1 modes - To be done
>>
>>     ...............................
>>
>>
>>      Representation    44      1 modes - To be done
>>
>>      Representation    45      1 modes - To be done
>>
>>
>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      from cinterpolate : error #         1
>>      not implemented
>>
>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      stopping ...
>> 2
>>
>>               "
>>
>>
>>             May I know what I should do now to get
>> rid of the following
>> error msg? Here is my input file for the phonon
>> calculation.
>>
>>
>>
>> Phonons of Pb_di_acetate_rel
>>  &inputph
>>    tr2_ph=4.0d-14,
>>    prefix='Pb_di_acetate_rel',
>>    trans=.true.,
>>    amass(1)=12.01000,
>>    amass(2)=1.00000,
>>    amass(3)=15.99990,
>>    amass(4)=207.1900,
>>    outdir='./tmp/',
>>    fildyn='Pb_di_acetate_rel.dynx',
>>  /
>> 0.0 0.0 0.0
>>
>>                     Best regards,   mousumi
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
>
> __________________________________
> Discover Yahoo!
> Use Yahoo! to plan a weekend, have fun online and more. Check it out!
> http://discover.yahoo.com/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From eyvaz_isaev at yahoo.com  Sat Jun 11 20:37:52 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 11 Jun 2005 11:37:52 -0700 (PDT)
Subject: [Pw_forum] error in phonon calculation
In-Reply-To: <37377.202.41.111.151.1118505624.squirrel@202.41.111.151>
Message-ID: <20050611183752.62711.qmail@web60318.mail.yahoo.com>

Hi, 

Nothing seems to be wrong with your input file. 
Taking into account the message you sent I suggest 
first you could try start with a single CPU (and stop
it by hand if ph.x starts smoothly). Before
scf-calculations  you should clean ./tmp.  If serial
version or single CPU works properly, then start your
script with parallel pw.x, ph.x, and with clean ./tmp.

If you use parallel  executables you should have some
information about MPI and processors you used in
output files. 

Bests,
Eyvaz

--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
wrote:

> Dear Sir,
> 
>             Yes, earlier I was using  K_POINTS
> gamma.
> 
>             Then after your suggestion, I relaxed
> the structure again with
> 
>                     K_POINTS automatic
>                      1 1 1 0 0 0
> 
> Then with the files those were save in the ./tmp
> directory, I started ph.x
> run with the following input file.
> 
>
----------------------------------------------------------------
> Phonons of Pb_di_acetate_rel
>  &inputph
>    tr2_ph=4.0d-14,
>    prefix='Pb_di_acetate_rel',
>    trans=.true.,
>    amass(1)=12.01000,
>    amass(2)=1.00000,
>    amass(3)=15.99990,
>    amass(4)=207.1900,
>    outdir='./tmp/',
>    fildyn='Pb_di_acetate_rel.dynx',
>  /
> 0.0 0.0 0.0
>
------------------------------------------------------------------
> 
> And still then, the following error msg comes and
> the code stops running
> any more.
>
-------------------------------------------------------------------
>             ........
> 
>      Representation    43      1 modes - To be done
> 
>      Representation    44      1 modes - To be done
> 
>      Representation    45      1 modes - To be done
>      PHONON       :  2m 0.85s CPU time
> 
> 
> 
>      Representation #  1 mode #   1
> forrtl: severe (24): end-of-file during read, unit
> 99, file
>
/home/mousumi-data/pwgui/acetic_acid_comps/Lead_di_acetate/from_Cadiacetate_finstruc/./tmp/recover
> Image              PC        Routine            Line
>        Source
> ph.x               0828C6D9  Unknown              
> Unknown  Unknown
> ph.x               0824FAE5  Unknown              
> Unknown  Unknown
> ph.x               082500DC  Unknown              
> Unknown  Unknown
> ph.x               0826880F  Unknown              
> Unknown  Unknown
> ph.x               080A65FE  Unknown              
> Unknown  Unknown
> ph.x               0809569F  Unknown              
> Unknown  Unknown
> ph.x               00000000  Unknown              
> Unknown  Unknown
> 
>
-----------------------------------------------------------------------
> 
>              So, I am worried about what I am making
> wrong and how to get
> correct result for Gamma pt phonon frequencies now.
> Is there
> some fault that I am making in the ph.x input file?
> How to
> get rid of this situation?
> 
>              Your suggestions and advices in this
> regard will be great
> help for me.
> 
>               Best regards,   mousumi
> 
> 
> 
> 
> 
> 
> 
> > Hi,
> >
> > I can guess that you use
> >
> > K_POINTS {gamma}
> >
> > for integration, suggesting that you have a big
> > system. If so, you can change to
> >
> > K_POINTS {automatic}
> >  1 1 1 0 0 0
> >
> > The solution is due to Paolo, I remember. If not,
> > please correct me.
> >
> > Bests,
> > Eyvaz.
> >
> > --- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
> > wrote:
> >
> >> Dear All,
> >>
> >>        I am trying to do Gamma point phonon
> >> calculation of relaxed
> >> Pb_di_acetate molecule, just after the scf run in
> a
> >> machine with
> >> following specifications:
> >>         Sun Fire V60x  RHE Linux 2.1
> >>
> >>         It stops giving the error msg below after
> >> running for some time
> >> and typing -
> >>
> >> "     Atomic displacements:
> >>      There are  45 irreducible representations
> >>
> >>      Representation     1      1 modes - To be
> done
> >>
> >>     ...............................
> >>
> >>
> >>      Representation    44      1 modes - To be
> done
> >>
> >>      Representation    45      1 modes - To be
> done
> >>
> >>
> >>
> >
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>      from cinterpolate : error #         1
> >>      not implemented
> >>
> >>
> >
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>      stopping ...
> >> 2
> >>
> >>               "
> >>
> >>
> >>             May I know what I should do now to
> get
> >> rid of the following
> >> error msg? Here is my input file for the phonon
> >> calculation.
> >>
> >>
> >>
> >> Phonons of Pb_di_acetate_rel
> >>  &inputph
> >>    tr2_ph=4.0d-14,
> >>    prefix='Pb_di_acetate_rel',
> >>    trans=.true.,
> >>    amass(1)=12.01000,
> >>    amass(2)=1.00000,
> >>    amass(3)=15.99990,
> >>    amass(4)=207.1900,
> >>    outdir='./tmp/',
> >>    fildyn='Pb_di_acetate_rel.dynx',
> >>  /
> >> 0.0 0.0 0.0
> >>
> >>                     Best regards,   mousumi
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >>
> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> >
> > __________________________________
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From giannozz at nest.sns.it  Sat Jun 11 23:05:09 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 11 Jun 2005 23:05:09 +0200
Subject: [Pw_forum] error in phonon calculation
In-Reply-To: <49271.202.41.111.151.1118481218.squirrel@202.41.111.151>
References: <49271.202.41.111.151.1118481218.squirrel@202.41.111.151>
Message-ID: <200506112305.10234.giannozz@nest.sns.it>

On Saturday 11 June 2005 11:13, Mousumi Upadhyay Kahaly wrote:

> I am trying to do Gamma point phonon calculation of relaxed
> Pb_di_acetate molecule [...]

>      from cinterpolate : error #         1
>      not implemented

do not use a different grid for the charge density and for the wavefunctions,
i.e. use the default cutoff for the charge density (ecutrho=4*ecutwfc). 
Using ecutrho>4*ecutwfc is useful only for ultrasoft pseudopotentials.

Paolo
 


From mousumi at jncasr.ac.in  Sun Jun 12 06:59:04 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Sun, 12 Jun 2005 10:29:04 +0530 (IST)
Subject: [Pw_forum] error in phonon calculation
In-Reply-To: <20050611183752.62711.qmail@web60318.mail.yahoo.com>
References: <37377.202.41.111.151.1118505624.squirrel@202.41.111.151>      
    <20050611183752.62711.qmail@web60318.mail.yahoo.com>
Message-ID: <35149.202.41.111.151.1118552344.squirrel@202.41.111.151>

DEAR SIRS,


THOUGH THE MACHINE IS CLUSTER, NOW
I AM RUNNING ph.x ON SINGLE CPU ONLY!
WITH THE SAME KIND OF EXECUTABLE pw.x
THE SCF CYCLE IS DONE NICELY... SO, THE
PROBLEM IS NOT PERHAPS DUE TO PARALLEL
EXECUTABLE OR SO....

ALSO, MY RELAXATION(SCF) RUN USES ULTRA
SOFT PSP AND THAT IS WHY I USE
ecutrho=6* ecutwfc.

PLEASE HELP ME TO FIGURE OUT THE PROBLEM.

                                 REGARDS.

HERE IS THE INPUT FILE FOR MY SCF RUN:
======================================================================

 &CONTROL
                       title = Pb_di_acetate_relax ,
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = 'tmp' ,
                  pseudo_dir = '/home/mousumi-data/pwgui/pseudo' ,
                      prefix = 'Pb_di_acetate_rel' ,
 /
 &SYSTEM
                       ibrav = 8,
                   celldm(1) = 40.000000,
                   celldm(2) = 0.40,
                   celldm(3) = 0.40,
                         nat = 15,
                        ntyp = 4,
                     ecutwfc = 25.00000 ,
                     ecutrho = 150.00000 ,
                       nosym = .false. ,
                        nbnd = 39,
                       nelec = 60,
                 occupations = 'smearing' ,
                     degauss = 0.003 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 1 ,
                  lda_plus_u = .false. ,
 /
 &ELECTRONS
            electron_maxstep = 250,
                    conv_thr = 1.0d-8 ,
                 mixing_beta = 0.2 ,
 /
 &IONS
                     upscale = 10.0 ,
 /
ATOMIC_SPECIES
    C    12.01000  C.pbe-van_bm.UPF
    H     1.00000  H.pbe-van_bm.UPF
    O    15.99990  O.pbe-van_bm.UPF
   Pb    207.1900  pb_ps.uspp.UPF

ATOMIC_POSITIONS angstrom
O       -1.919631897  -0.830523370  -0.630275355
O       -1.842918209   0.900438531   0.792664599
C       -2.381410205  -0.199676599   0.389130713
C       -3.566636918  -0.752217999   1.141874490
H       -3.198892745  -1.287719748   2.032710897
H       -4.208117928   0.068456160   1.493543439
H       -4.133044144  -1.458276443   0.520068811
Pb      -0.338211658   0.947273501  -1.070761751
C        2.027074750   0.099114850   0.064925956
O        1.488607923   1.187405603   0.488487529
O        1.426608144  -0.651608864  -0.793286628
C        3.392940801  -0.291771089   0.572326286
H        4.123673246   0.470926361   0.257395323
H        3.387860561  -0.295104153   1.673264824
H        3.695436276  -1.273989747   0.186839368

K_POINTS automatic
 1 1 1 0 0 0

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

                                                best regards,   mousumi



> Hi,
>
> Nothing seems to be wrong with your input file.
> Taking into account the message you sent I suggest
> first you could try start with a single CPU (and stop
> it by hand if ph.x starts smoothly). Before
> scf-calculations  you should clean ./tmp.  If serial
> version or single CPU works properly, then start your
> script with parallel pw.x, ph.x, and with clean ./tmp.
>
> If you use parallel  executables you should have some
> information about MPI and processors you used in
> output files.
>
> Bests,
> Eyvaz
>
> --- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
> wrote:
>
>> Dear Sir,
>>             Yes, earlier I was using  K_POINTS
>> gamma.
>>             Then after your suggestion, I relaxed
>> the structure again with
>>                     K_POINTS automatic
>>                      1 1 1 0 0 0
>> Then with the files those were save in the ./tmp
>> directory, I started ph.x
>> run with the following input file.
> ----------------------------------------------------------------
>> Phonons of Pb_di_acetate_rel
>>  &inputph
>>    tr2_ph=4.0d-14,
>>    prefix='Pb_di_acetate_rel',
>>    trans=.true.,
>>    amass(1)=12.01000,
>>    amass(2)=1.00000,
>>    amass(3)=15.99990,
>>    amass(4)=207.1900,
>>    outdir='./tmp/',
>>    fildyn='Pb_di_acetate_rel.dynx',
>>  /
>> 0.0 0.0 0.0
> ------------------------------------------------------------------
>> And still then, the following error msg comes and
>> the code stops running
>> any more.
> -------------------------------------------------------------------
>>             ........
>>      Representation    43      1 modes - To be done
>>      Representation    44      1 modes - To be done
>>      Representation    45      1 modes - To be done
>>      PHONON       :  2m 0.85s CPU time
>>      Representation #  1 mode #   1
>> forrtl: severe (24): end-of-file during read, unit
>> 99, file
> /home/mousumi-data/pwgui/acetic_acid_comps/Lead_di_acetate/from_Cadiacetate_finstruc/./tmp/recover
>> Image              PC        Routine            Line
>>        Source
>> ph.x               0828C6D9  Unknown
>> Unknown  Unknown
>> ph.x               0824FAE5  Unknown
>> Unknown  Unknown
>> ph.x               082500DC  Unknown
>> Unknown  Unknown
>> ph.x               0826880F  Unknown
>> Unknown  Unknown
>> ph.x               080A65FE  Unknown
>> Unknown  Unknown
>> ph.x               0809569F  Unknown
>> Unknown  Unknown
>> ph.x               00000000  Unknown
>> Unknown  Unknown
> -----------------------------------------------------------------------
>>              So, I am worried about what I am making
>> wrong and how to get
>> correct result for Gamma pt phonon frequencies now.
>> Is there
>> some fault that I am making in the ph.x input file?
>> How to
>> get rid of this situation?
>>              Your suggestions and advices in this
>> regard will be great
>> help for me.
>>               Best regards,   mousumi
>> > Hi,
>> >
>> > I can guess that you use
>> >
>> > K_POINTS {gamma}
>> >
>> > for integration, suggesting that you have a big
>> > system. If so, you can change to
>> >
>> > K_POINTS {automatic}
>> >  1 1 1 0 0 0
>> >
>> > The solution is due to Paolo, I remember. If not,
>> > please correct me.
>> >
>> > Bests,
>> > Eyvaz.
>> >
>> > --- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
>> > wrote:
>> >
>> >> Dear All,
>> >>
>> >>        I am trying to do Gamma point phonon
>> >> calculation of relaxed
>> >> Pb_di_acetate molecule, just after the scf run in
>> a
>> >> machine with
>> >> following specifications:
>> >>         Sun Fire V60x  RHE Linux 2.1
>> >>
>> >>         It stops giving the error msg below after
>> >> running for some time
>> >> and typing -
>> >>
>> >> "     Atomic displacements:
>> >>      There are  45 irreducible representations
>> >>
>> >>      Representation     1      1 modes - To be
>> done
>> >>
>> >>     ...............................
>> >>
>> >>
>> >>      Representation    44      1 modes - To be
>> done
>> >>
>> >>      Representation    45      1 modes - To be
>> done
>> >>
>> >>
>> >>
>> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >>      from cinterpolate : error #         1
>> >>      not implemented
>> >>
>> >>
>> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> >>      stopping ...
>> >> 2
>> >>
>> >>               "
>> >>
>> >>
>> >>             May I know what I should do now to
>> get
>> >> rid of the following
>> >> error msg? Here is my input file for the phonon
>> >> calculation.
>> >>
>> >>
>> >>
>> >> Phonons of Pb_di_acetate_rel
>> >>  &inputph
>> >>    tr2_ph=4.0d-14,
>> >>    prefix='Pb_di_acetate_rel',
>> >>    trans=.true.,
>> >>    amass(1)=12.01000,
>> >>    amass(2)=1.00000,
>> >>    amass(3)=15.99990,
>> >>    amass(4)=207.1900,
>> >>    outdir='./tmp/',
>> >>    fildyn='Pb_di_acetate_rel.dynx',
>> >>  /
>> >> 0.0 0.0 0.0
>> >>
>> >>                     Best regards,   mousumi
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >>
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> >>
>> >
>> >
>> >
>> >
>> > __________________________________
>> > Discover Yahoo!
>> > Use Yahoo! to plan a weekend, have fun online and
>> more. Check it out!
>> > http://discover.yahoo.com/
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> _______________________________________________
>> Pw_forum mailing list
> === message truncated ===
>
>
> __________________________________________________
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> Tired of spam?  Yahoo! Mail has the best spam protection around
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>







From eyvaz_isaev at yahoo.com  Sun Jun 12 12:40:26 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 12 Jun 2005 03:40:26 -0700 (PDT)
Subject: [Pw_forum] error in phonon calculation
In-Reply-To: <35149.202.41.111.151.1118552344.squirrel@202.41.111.151>
Message-ID: <20050612104026.85898.qmail@web60313.mail.yahoo.com>

Hi,

Please pay attention to the next issue:

for pw.x you used "outdir=tmp", but for ph.x
"outdir=./tmp/"

The first means tmp in the root, but the last means
that  /tmp is in current directory. So, correct your
output directory in scf.in and ph.in files. They
should be identical, otherwise ph.x can not temporary
files.

Bests,
Eyvaz.  


--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
wrote:

> DEAR SIRS,
> 
> 
> THOUGH THE MACHINE IS CLUSTER, NOW
> I AM RUNNING ph.x ON SINGLE CPU ONLY!
> WITH THE SAME KIND OF EXECUTABLE pw.x
> THE SCF CYCLE IS DONE NICELY... SO, THE
> PROBLEM IS NOT PERHAPS DUE TO PARALLEL
> EXECUTABLE OR SO....
> 
> ALSO, MY RELAXATION(SCF) RUN USES ULTRA
> SOFT PSP AND THAT IS WHY I USE
> ecutrho=6* ecutwfc.
> 
> PLEASE HELP ME TO FIGURE OUT THE PROBLEM.
> 
>                                  REGARDS.
> 
> HERE IS THE INPUT FILE FOR MY SCF RUN:
>
======================================================================
> 
>  &CONTROL
>                        title = Pb_di_acetate_relax ,
>                  calculation = 'relax' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = 'tmp' ,
>                   pseudo_dir =
> '/home/mousumi-data/pwgui/pseudo' ,
>                       prefix = 'Pb_di_acetate_rel' ,
>  /
>  &SYSTEM
>                        ibrav = 8,
>                    celldm(1) = 40.000000,
>                    celldm(2) = 0.40,
>                    celldm(3) = 0.40,
>                          nat = 15,
>                         ntyp = 4,
>                      ecutwfc = 25.00000 ,
>                      ecutrho = 150.00000 ,
>                        nosym = .false. ,
>                         nbnd = 39,
>                        nelec = 60,
>                  occupations = 'smearing' ,
>                      degauss = 0.003 ,
>                     smearing = 'methfessel-paxton' ,
>                        nspin = 1 ,
>                   lda_plus_u = .false. ,
>  /
>  &ELECTRONS
>             electron_maxstep = 250,
>                     conv_thr = 1.0d-8 ,
>                  mixing_beta = 0.2 ,
>  /
>  &IONS
>                      upscale = 10.0 ,
>  /
> ATOMIC_SPECIES
>     C    12.01000  C.pbe-van_bm.UPF
>     H     1.00000  H.pbe-van_bm.UPF
>     O    15.99990  O.pbe-van_bm.UPF
>    Pb    207.1900  pb_ps.uspp.UPF
> 
> ATOMIC_POSITIONS angstrom
> O       -1.919631897  -0.830523370  -0.630275355
> O       -1.842918209   0.900438531   0.792664599
> C       -2.381410205  -0.199676599   0.389130713
> C       -3.566636918  -0.752217999   1.141874490
> H       -3.198892745  -1.287719748   2.032710897
> H       -4.208117928   0.068456160   1.493543439
> H       -4.133044144  -1.458276443   0.520068811
> Pb      -0.338211658   0.947273501  -1.070761751
> C        2.027074750   0.099114850   0.064925956
> O        1.488607923   1.187405603   0.488487529
> O        1.426608144  -0.651608864  -0.793286628
> C        3.392940801  -0.291771089   0.572326286
> H        4.123673246   0.470926361   0.257395323
> H        3.387860561  -0.295104153   1.673264824
> H        3.695436276  -1.273989747   0.186839368
> 
> K_POINTS automatic
>  1 1 1 0 0 0
> 
>
==========================================================================
> 
>                                                 best
> regards,   mousumi
> 
> 
> 
> > Hi,
> >
> > Nothing seems to be wrong with your input file.
> > Taking into account the message you sent I suggest
> > first you could try start with a single CPU (and
> stop
> > it by hand if ph.x starts smoothly). Before
> > scf-calculations  you should clean ./tmp.  If
> serial
> > version or single CPU works properly, then start
> your
> > script with parallel pw.x, ph.x, and with clean
> ./tmp.
> >
> > If you use parallel  executables you should have
> some
> > information about MPI and processors you used in
> > output files.
> >
> > Bests,
> > Eyvaz
> >
> > --- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
> > wrote:
> >
> >> Dear Sir,
> >>             Yes, earlier I was using  K_POINTS
> >> gamma.
> >>             Then after your suggestion, I relaxed
> >> the structure again with
> >>                     K_POINTS automatic
> >>                      1 1 1 0 0 0
> >> Then with the files those were save in the ./tmp
> >> directory, I started ph.x
> >> run with the following input file.
> >
>
----------------------------------------------------------------
> >> Phonons of Pb_di_acetate_rel
> >>  &inputph
> >>    tr2_ph=4.0d-14,
> >>    prefix='Pb_di_acetate_rel',
> >>    trans=.true.,
> >>    amass(1)=12.01000,
> >>    amass(2)=1.00000,
> >>    amass(3)=15.99990,
> >>    amass(4)=207.1900,
> >>    outdir='./tmp/',
> >>    fildyn='Pb_di_acetate_rel.dynx',
> >>  /
> >> 0.0 0.0 0.0
> >
>
------------------------------------------------------------------
> >> And still then, the following error msg comes and
> >> the code stops running
> >> any more.
> >
>
-------------------------------------------------------------------
> >>             ........
> >>      Representation    43      1 modes - To be
> done
> >>      Representation    44      1 modes - To be
> done
> >>      Representation    45      1 modes - To be
> done
> >>      PHONON       :  2m 0.85s CPU time
> >>      Representation #  1 mode #   1
> >> forrtl: severe (24): end-of-file during read,
> unit
> >> 99, file
> >
>
/home/mousumi-data/pwgui/acetic_acid_comps/Lead_di_acetate/from_Cadiacetate_finstruc/./tmp/recover
> >> Image              PC        Routine           
> Line
> >>        Source
> >> ph.x               0828C6D9  Unknown
> >> Unknown  Unknown
> >> ph.x               0824FAE5  Unknown
> >> Unknown  Unknown
> >> ph.x               082500DC  Unknown
> >> Unknown  Unknown
> >> ph.x               0826880F  Unknown
> >> Unknown  Unknown
> >> ph.x               080A65FE  Unknown
> >> Unknown  Unknown
> >> ph.x               0809569F  Unknown
> >> Unknown  Unknown
> >> ph.x               00000000  Unknown
> >> Unknown  Unknown
> >
>
-----------------------------------------------------------------------
> >>              So, I am worried about what I am
> making
> >> wrong and how to get
> >> correct result for Gamma pt phonon frequencies
> now.
> >> Is there
> >> some fault that I am making in the ph.x input
> file?
> >> How to
> >> get rid of this situation?
> >>              Your suggestions and advices in this
> >> regard will be great
> >> help for me.
> >>               Best regards,   mousumi
> >> > Hi,
> >> >
> >> > I can guess that you use
> >> >
> >> > K_POINTS {gamma}
> >> >
> >> > for integration, suggesting that you have a big
> >> > system. If so, you can change to
> 
=== message truncated ===



		
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From mousumi at jncasr.ac.in  Sun Jun 12 19:15:09 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Sun, 12 Jun 2005 22:45:09 +0530 (IST)
Subject: [Pw_forum] Problem while running ph.x
Message-ID: <53232.202.41.111.151.1118596509.squirrel@202.41.111.151>

Dear Sir,

Trying to run ph.x for Cd-di-acetate(to get phonon frequencies at gamma
point only), in one alpha machine, here are the problems that I encounter
and couldn't find proper reasons-

1.  If I am using " K_POINTS gamma " option in pw.x run and with the files
in tmp directory, I am running ph.x, then the following error occurs-

====================================================================
                     ......
     Representation    44      1 modes - To be done

     Representation    45      1 modes - To be done
     PHONON       :  2m25.65s CPU time



     Representation #  1 mode #   1
forrtl: severe (24): end-of-file during read, unit 99, file
/export/mousumi/PWscf_GUI/acetic_acid_comps/fromHelios_Cd_2CH3COO/./tmp/recover
Image              PC        Routine            Line        Source
ph.x               0828EB89  Unknown               Unknown  Unknown
ph.x               08251F95  Unknown               Unknown  Unknown
ph.x               0825258C  Unknown               Unknown  Unknown
ph.x               0826ACBF  Unknown               Unknown  Unknown
ph.x               080A661E  Unknown               Unknown  Unknown
ph.x               080956BF  Unknown               Unknown  Unknown
ph.x               00000000  Unknown               Unknown  Unknown
======================================================================

2.
If I am using   " K_POINTS automatic
                  1  1  1  0  0  0 "
option in pw.x run and with the files in tmp directory, I am running ph.x,
then the following error occurs-

======================================================================
     Representation    43      1 modes - To be done

     Representation    44      1 modes - To be done

     Representation    45      1 modes - To be done


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cinterpolate : error #         1
     not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
2

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

    In both cases, my ph.x input file structure is like-
"
Phonons of Cd_di_acetate_rel
 &inputph
   tr2_ph=4.0d-14,
   prefix='Cd_di_acetate_rel',
   trans=.true.,
   amass(1)=12.01000,
   amass(2)=1.00000,
   amass(3)=15.99990,
   amass(4)=112.4000,
   outdir='./tmp/',
   fildyn='Cd_di_acetate_rel.dynx',
 /
0.0 0.0 0.0
"


               If outdir='./tmp/', in the above file is replaced by
outdir='tmp'(because in the pw.x input, outdir='tmp' used), then it tries
to find out "tmpCd_di_acetate_rel.pun" file and fails. Hence I keep the
path of tmp irectory the above way.

               I would be greatly helped if you can please give any
way-out or suggeestion for solving the problem mentioned
above.

                Best regards,    mousumi.





From degironc at sissa.it  Sun Jun 12 19:44:36 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sun, 12 Jun 2005 19:44:36 +0200
Subject: [Pw_forum] Problem while running ph.x
In-Reply-To: <53232.202.41.111.151.1118596509.squirrel@202.41.111.151>
References: <53232.202.41.111.151.1118596509.squirrel@202.41.111.151>
Message-ID: <1118598276.42ac748421ae4@webmail.sissa.it>

Have a look at your scratch area and see if all files that should be there
are present and if they have the proper name.
 
is your scratch area the following one :
/export/mousumi/PWscf_GUI/acetic_acid_comps/fromHelios_Cd_2CH3COO/./tmp/
or something else ?

try use outdir="tmp/" in the ph.x inputfile since apparently ph.x does not add
the "/" after the directory name as it should.

stefano



Quoting Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>:

> Dear Sir,
> 
> Trying to run ph.x for Cd-di-acetate(to get phonon frequencies at gamma
> point only), in one alpha machine, here are the problems that I encounter
> and couldn't find proper reasons-
> 
> 1.  If I am using " K_POINTS gamma " option in pw.x run and with the files
> in tmp directory, I am running ph.x, then the following error occurs-
> 
> ====================================================================
>                      ......
>      Representation    44      1 modes - To be done
> 
>      Representation    45      1 modes - To be done
>      PHONON       :  2m25.65s CPU time
> 
> 
> 
>      Representation #  1 mode #   1
> forrtl: severe (24): end-of-file during read, unit 99, file
>
/export/mousumi/PWscf_GUI/acetic_acid_comps/fromHelios_Cd_2CH3COO/./tmp/recover
> Image              PC        Routine            Line        Source
> ph.x               0828EB89  Unknown               Unknown  Unknown
> ph.x               08251F95  Unknown               Unknown  Unknown
> ph.x               0825258C  Unknown               Unknown  Unknown
> ph.x               0826ACBF  Unknown               Unknown  Unknown
> ph.x               080A661E  Unknown               Unknown  Unknown
> ph.x               080956BF  Unknown               Unknown  Unknown
> ph.x               00000000  Unknown               Unknown  Unknown
> ======================================================================
> 
> 2.
> If I am using   " K_POINTS automatic
>                   1  1  1  0  0  0 "
> option in pw.x run and with the files in tmp directory, I am running ph.x,
> then the following error occurs-
> 
> ======================================================================
>      Representation    43      1 modes - To be done
> 
>      Representation    44      1 modes - To be done
> 
>      Representation    45      1 modes - To be done
> 
> 
> 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cinterpolate : error #         1
>      not implemented
> 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> 2
> 
> ========================================================================
> 
>     In both cases, my ph.x input file structure is like-
> "
> Phonons of Cd_di_acetate_rel
>  &inputph
>    tr2_ph=4.0d-14,
>    prefix='Cd_di_acetate_rel',
>    trans=.true.,
>    amass(1)=12.01000,
>    amass(2)=1.00000,
>    amass(3)=15.99990,
>    amass(4)=112.4000,
>    outdir='./tmp/',
>    fildyn='Cd_di_acetate_rel.dynx',
>  /
> 0.0 0.0 0.0
> "
> 
> 
>                If outdir='./tmp/', in the above file is replaced by
> outdir='tmp'(because in the pw.x input, outdir='tmp' used), then it tries
> to find out "tmpCd_di_acetate_rel.pun" file and fails. Hence I keep the
> path of tmp irectory the above way.
> 
>                I would be greatly helped if you can please give any
> way-out or suggeestion for solving the problem mentioned
> above.
> 
>                 Best regards,    mousumi.
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 




----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by Horde http://www.horde.org/




From mousumi at jncasr.ac.in  Wed Jun 15 21:11:56 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Thu, 16 Jun 2005 00:41:56 +0530 (IST)
Subject: [Pw_forum] Getting correct phonon frequencies
In-Reply-To: <20050603020318.78220.qmail@web15609.mail.cnb.yahoo.com>
References: <20050603020318.78220.qmail@web15609.mail.cnb.yahoo.com>
Message-ID: <49385.202.41.111.151.1118862716.squirrel@202.41.111.151>

Dear PWscf devepolers and users,


       I am trying to get phonon frequencies of H2 molecule(gas phase)
with PWSCF v.2.0.1.


The results for H2 from PWSCF with all other parameters remanining same
except different energy cutoffs are given below. I had done for dual= 4, 6
and 8, where "ecutrho= dual* ecutwfc".

Results- with box-size 20 bohr, relaxed atomic positions:
================================
        ATOMIC_POSITIONS (angstrom)
H        1.325979436   0.000000000   0.000000000
H        0.574020564   0.000000000   0.000000000

Phonon frequencies:
==================
A1.  ecutwfc = 25 Ry,  ecutrho = 100 Ry :

 **************************************************************************
     omega( 1) =       2.829060 [THz] =      94.367920 [cm-1]
     omega( 2) =       2.829060 [THz] =      94.367920 [cm-1]
     omega( 3) =       3.861495 [THz] =     128.806463 [cm-1]
     omega( 4) =       4.643165 [THz] =     154.880338 [cm-1]
     omega( 5) =       4.643165 [THz] =     154.880338 [cm-1]
     omega( 6) =     129.812814 [THz] =    4330.118153 [cm-1]
**************************************************************************


A2.   ecutwfc = 25 Ry,  ecutrho = 150 Ry :

 **************************************************************************
     omega( 1) =       2.153650 [THz] =      71.838519 [cm-1]
     omega( 2) =       2.153650 [THz] =      71.838519 [cm-1]
     omega( 3) =       4.145972 [THz] =     138.295665 [cm-1]
     omega( 4) =       4.145972 [THz] =     138.295665 [cm-1]
     omega( 5) =       4.817966 [THz] =     160.711103 [cm-1]
     omega( 6) =     129.800590 [THz] =    4329.710425 [cm-1]
 **************************************************************************

A3.    ecutwfc = 25 Ry,  ecutrho = 200 Ry :

 **************************************************************************
     omega( 1) =      -1.588702 [THz] =     -52.993762 [cm-1]
     omega( 2) =      -1.588702 [THz] =     -52.993762 [cm-1]
     omega( 3) =       3.878442 [THz] =     129.371746 [cm-1]
     omega( 4) =       4.580893 [THz] =     152.803167 [cm-1]
     omega( 5) =       4.580893 [THz] =     152.803167 [cm-1]
     omega( 6) =     129.718516 [THz] =    4326.972705 [cm-1]
 **************************************************************************


Thus I got negative and positive non-zero frequencies, where I am
expecting 4 zero-frequencies, one frequency close to zero(due to bending)
and one frequency in the order of 4560cm-1.

Changing the atomic positions and with the same three dual values, the
frequencies and their sign vary. Results are given below-

Results- in box-size = 20 bohr, relaxed atomic positions:
================================
        ATOMIC_POSITIONS (angstrom)
H        0.000000000   0.000000000   0.000000000
H        0.434143657   0.434143657   0.434143657

Phonon frequencies:
==================
B1.  ecutwfc = 25 Ry,  ecutrho = 100 Ry :

 **************************************************************************
     omega( 1) =      -4.811247 [THz] =    -160.486990 [cm-1]
     omega( 2) =      -4.811247 [THz] =    -160.486990 [cm-1]
     omega( 3) =      -2.203041 [THz] =     -73.486037 [cm-1]
     omega( 4) =       0.500005 [THz] =      16.678469 [cm-1]
     omega( 5) =       0.500005 [THz] =      16.678469 [cm-1]
     omega( 6) =     129.696261 [THz] =    4326.230348 [cm-1]
 **************************************************************************

                                                                                B2.

ecutwfc
=
25
Ry,

ecutrho
=
150
Ry
:

 **************************************************************************
     omega( 1) =       2.357793 [THz] =      78.648043 [cm-1]
     omega( 2) =       2.357793 [THz] =      78.648043 [cm-1]
     omega( 3) =       2.816217 [THz] =      93.939507 [cm-1]
     omega( 4) =       2.816217 [THz] =      93.939507 [cm-1]
     omega( 5) =       4.476603 [THz] =     149.324395 [cm-1]
     omega( 6) =     129.796002 [THz] =    4329.557366 [cm-1]
 **************************************************************************

B3.  ecutwfc = 25 Ry,  ecutrho = 200 Ry :

 **************************************************************************
     omega( 1) =       2.005189 [THz] =      66.886334 [cm-1]
     omega( 2) =       2.005189 [THz] =      66.886334 [cm-1]
     omega( 3) =       3.773415 [THz] =     125.868397 [cm-1]
     omega( 4) =       4.558315 [THz] =     152.050044 [cm-1]
     omega( 5) =       4.558315 [THz] =     152.050044 [cm-1]
     omega( 6) =     129.748872 [THz] =    4327.985258 [cm-1]
 **************************************************************************


         H2 molecule system is so simple and still phonon frequencies
obtained are so off! Will you please help me to understand what
is the origin of these non-zero(both negative and positive<200
cm-1 )frequencies?
How should I get rid of them and have correct frequencies?

         Best regards,    mousumi.


From degironc at sissa.it  Thu Jun 16 11:31:14 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 16 Jun 2005 11:31:14 +0200
Subject: [Pw_forum] Getting correct phonon frequencies
References: <20050603020318.78220.qmail@web15609.mail.cnb.yahoo.com> <49385.202.41.111.151.1118862716.squirrel@202.41.111.151>
Message-ID: <42B146E2.8070705@sissa.it>

I think that there is nothing really wrong in the frequencies you get.
The isolated molecule should have 1 non zero frequency, corresponding
to the bond-stretching mode and 5 zero frequencies (3 due to global 
translational
symmetry and 2 due to rotational symmetry of a diatomic molecule).

In the periodic calculation you are performing the two rotational mode 
never
really vanish due to weak interaction with the periodic images of the 
molecule.

The three translational modes would be zero for a perfect integration of the
exchange-correlation energy on the real-space grid used to reperesent 
the density.
This is never achieved in practice (except for exceedingly dense real 
space grids)
thus some violation of the order of a few percent of the stiffer 
frequency is common
expecially when using gradient corrected XC functionals and/or US 
pseudopotentials.

Your  calculation is reasonably accurate, I think, and the violation of 
the zero-frequency
result that you correctly expect is maybe smaller than you think.

Think in terms of interatomic force constants:

omega_bend = sqrt (PHI/reduced_mass) where PHI is the on site force 
constant of Hydrogen(1)
that by translational symmetry should be equal and opposite to the 
 Hydorgen(1)-Hydrogen(2)
interatomic force constant.
The fact that this sum rule (Acoustic Sum Rule says \sum_I 
PHI_{I\alpha,J\beta} = 0 for each J,\alpha,\beta)
is violated gives a NON-ZERO translational frequency of the order of
omega_trasl = sqrt(Delta PHI/ total_mass)

Therefore the relative error in the determination of the interatomic 
force constants in your calculation
is of the order of

Delta PHI/PHI = (omega_trals/omega_bend)^2 *total_mass/reduced_mas = 
approx (150/4300)^2 *4 = 0.5 %

which is not that bad, although not wonderful.

Translational Acoustic Sum Rule can be enforced (with no noticable 
effect on the real non-zero frequencies)
in the auxiliary code dynmat.x that you can find in the pwtools 
 subdirectory of the espresso distribution.

A more refined treatment of Translation and Rotational Acoustic Sum 
Rules can be enforced in the CVS version
of the distribution (and in future web distributions) thanks to a 
contribution by Nicolas Mounet .

best regards,

Stefano de Gironcoli



Mousumi Upadhyay Kahaly wrote:

>Dear PWscf devepolers and users,
>
>
>       I am trying to get phonon frequencies of H2 molecule(gas phase)
>with PWSCF v.2.0.1.
>
>
>The results for H2 from PWSCF with all other parameters remanining same
>except different energy cutoffs are given below. I had done for dual= 4, 6
>and 8, where "ecutrho= dual* ecutwfc".
>
>Results- with box-size 20 bohr, relaxed atomic positions:
>================================
>        ATOMIC_POSITIONS (angstrom)
>H        1.325979436   0.000000000   0.000000000
>H        0.574020564   0.000000000   0.000000000
>
>Phonon frequencies:
>==================
>A1.  ecutwfc = 25 Ry,  ecutrho = 100 Ry :
>
> **************************************************************************
>     omega( 1) =       2.829060 [THz] =      94.367920 [cm-1]
>     omega( 2) =       2.829060 [THz] =      94.367920 [cm-1]
>     omega( 3) =       3.861495 [THz] =     128.806463 [cm-1]
>     omega( 4) =       4.643165 [THz] =     154.880338 [cm-1]
>     omega( 5) =       4.643165 [THz] =     154.880338 [cm-1]
>     omega( 6) =     129.812814 [THz] =    4330.118153 [cm-1]
>**************************************************************************
>
>
>A2.   ecutwfc = 25 Ry,  ecutrho = 150 Ry :
>
> **************************************************************************
>     omega( 1) =       2.153650 [THz] =      71.838519 [cm-1]
>     omega( 2) =       2.153650 [THz] =      71.838519 [cm-1]
>     omega( 3) =       4.145972 [THz] =     138.295665 [cm-1]
>     omega( 4) =       4.145972 [THz] =     138.295665 [cm-1]
>     omega( 5) =       4.817966 [THz] =     160.711103 [cm-1]
>     omega( 6) =     129.800590 [THz] =    4329.710425 [cm-1]
> **************************************************************************
>
>A3.    ecutwfc = 25 Ry,  ecutrho = 200 Ry :
>
> **************************************************************************
>     omega( 1) =      -1.588702 [THz] =     -52.993762 [cm-1]
>     omega( 2) =      -1.588702 [THz] =     -52.993762 [cm-1]
>     omega( 3) =       3.878442 [THz] =     129.371746 [cm-1]
>     omega( 4) =       4.580893 [THz] =     152.803167 [cm-1]
>     omega( 5) =       4.580893 [THz] =     152.803167 [cm-1]
>     omega( 6) =     129.718516 [THz] =    4326.972705 [cm-1]
> **************************************************************************
>
>
>Thus I got negative and positive non-zero frequencies, where I am
>expecting 4 zero-frequencies, one frequency close to zero(due to bending)
>and one frequency in the order of 4560cm-1.
>
>Changing the atomic positions and with the same three dual values, the
>frequencies and their sign vary. Results are given below-
>
>Results- in box-size = 20 bohr, relaxed atomic positions:
>================================
>        ATOMIC_POSITIONS (angstrom)
>H        0.000000000   0.000000000   0.000000000
>H        0.434143657   0.434143657   0.434143657
>
>Phonon frequencies:
>==================
>B1.  ecutwfc = 25 Ry,  ecutrho = 100 Ry :
>
> **************************************************************************
>     omega( 1) =      -4.811247 [THz] =    -160.486990 [cm-1]
>     omega( 2) =      -4.811247 [THz] =    -160.486990 [cm-1]
>     omega( 3) =      -2.203041 [THz] =     -73.486037 [cm-1]
>     omega( 4) =       0.500005 [THz] =      16.678469 [cm-1]
>     omega( 5) =       0.500005 [THz] =      16.678469 [cm-1]
>     omega( 6) =     129.696261 [THz] =    4326.230348 [cm-1]
> **************************************************************************
>
>                                                                                B2.
>
>ecutwfc
>=
>25
>Ry,
>
>ecutrho
>=
>150
>Ry
>:
>
> **************************************************************************
>     omega( 1) =       2.357793 [THz] =      78.648043 [cm-1]
>     omega( 2) =       2.357793 [THz] =      78.648043 [cm-1]
>     omega( 3) =       2.816217 [THz] =      93.939507 [cm-1]
>     omega( 4) =       2.816217 [THz] =      93.939507 [cm-1]
>     omega( 5) =       4.476603 [THz] =     149.324395 [cm-1]
>     omega( 6) =     129.796002 [THz] =    4329.557366 [cm-1]
> **************************************************************************
>
>B3.  ecutwfc = 25 Ry,  ecutrho = 200 Ry :
>
> **************************************************************************
>     omega( 1) =       2.005189 [THz] =      66.886334 [cm-1]
>     omega( 2) =       2.005189 [THz] =      66.886334 [cm-1]
>     omega( 3) =       3.773415 [THz] =     125.868397 [cm-1]
>     omega( 4) =       4.558315 [THz] =     152.050044 [cm-1]
>     omega( 5) =       4.558315 [THz] =     152.050044 [cm-1]
>     omega( 6) =     129.748872 [THz] =    4327.985258 [cm-1]
> **************************************************************************
>
>
>         H2 molecule system is so simple and still phonon frequencies
>obtained are so off! Will you please help me to understand what
>is the origin of these non-zero(both negative and positive<200
>cm-1 )frequencies?
>How should I get rid of them and have correct frequencies?
>
>         Best regards,    mousumi.
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>






From tone.kokalj at ijs.si  Fri Jun 17 11:02:20 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Fri, 17 Jun 2005 11:02:20 +0200
Subject: [Pw_forum] xcrysden mailing list
Message-ID: <1118998940.8979.31.camel@localhost.localdomain>

Hello everybody,

Some of you may be interested in the following information:

XCRYSDEN mailing list has been established: it is an open mailing list
where XCRYSDEN related issues can be discussed among users.

Please see the http://www.xcrysden.org/ for more details.

Best regards,
Tone Kokalj

P.S.: I would like to acknowledge Democritos.it for hosting the
mailing list.

--
+------------------------------------------------------------------------+
| Anton Kokalj                                 Email: Tone.Kokalj at ijs.si
|
| Department of Physical and Organic Chemistry Phone: x 386 1 477 3523
|
| Jozef Stefan Institute                         Fax: x 386 1 477 3811
|
| Jamova 39, SI-1000 Ljubljana
|
| SLOVENIA
|
+------------------------------------------------------------------------+
!!! *** please, do not send me attachments in any Microsoft format
*** !!!



From jasonsun98 at hotmail.com  Sat Jun 18 09:24:54 2005
From: jasonsun98 at hotmail.com (sun jason)
Date: Sat, 18 Jun 2005 07:24:54 +0000
Subject: [Pw_forum] need help about PWgui
In-Reply-To: <20050618053641.11212.91635.Mailman@democritos.sissa.it>
Message-ID: <BAY107-F3160F2183BB414CB0E28BDFF70@phx.gbl>

hi,everyone,

I installed pwgui on another old computer(redhat 9.0) a few monthes ago, 
and it launched fast.

And now, I installed pwgui-2.1.3 on my new computer, it can be launched, 
but it is really very very slow, what happened to me? my system is RedHat 
enterprise linux advance server 4.0, (CPU: pentium4 3.0GHz, mem 1G , 
display card ATI9550). As the README.install file recommend, the 
ActiveTcl8.4.9.0-121397-linux-ix86 is installed. 

does anybody encounter the same problem?
any help will be appreciate.

==============================================
Jian Sun 
Physics Dept. of Nanjing University 
National Lab. of Solid State Microstructures 
22 Hankou Road, Gulou District 
Nanjing, Jiangsu Province 
210093 
China
==============================================




>From: pw_forum-request at pwscf.org
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Pw_forum digest, Vol 1 #665 - 1 msg
>Date: Sat, 18 Jun 2005 07:36:41 +0200
>
>Send Pw_forum mailing list submissions to
>	pw_forum at pwscf.org
>
>To subscribe or unsubscribe via the World Wide Web, visit
>	http://www.democritos.it/mailman/listinfo/pw_forum
>or, via email, send a message with subject or body 'help' to
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>
>You can reach the person managing the list at
>	pw_forum-admin at pwscf.org
>
>When replying, please edit your Subject line so it is more specific
>than "Re: Contents of Pw_forum digest..."
>
>
>Today's Topics:
>
>    1. xcrysden mailing list (Tone Kokalj)
>
>--__--__--
>
>Message: 1
>From: Tone Kokalj <tone.kokalj at ijs.si>
>To: pw_forum at pwscf.org
>Organization: J. Stefan Institute
>Date: Fri, 17 Jun 2005 11:02:20 +0200
>Subject: [Pw_forum] xcrysden mailing list
>Reply-To: pw_forum at pwscf.org
>
>Hello everybody,
>
>Some of you may be interested in the following information:
>
>XCRYSDEN mailing list has been established: it is an open mailing list
>where XCRYSDEN related issues can be discussed among users.
>
>Please see the http://www.xcrysden.org/ for more details.
>
>Best regards,
>Tone Kokalj
>
>P.S.: I would like to acknowledge Democritos.it for hosting the
>mailing list.
>
>--
>+------------------------------------------------------------------------+
>| Anton Kokalj                                 Email: Tone.Kokalj at ijs.si
>|
>| Department of Physical and Organic Chemistry Phone: x 386 1 477 3523
>|
>| Jozef Stefan Institute                         Fax: x 386 1 477 3811
>|
>| Jamova 39, SI-1000 Ljubljana
>|
>| SLOVENIA
>|
>+------------------------------------------------------------------------+
>!!! *** please, do not send me attachments in any Microsoft format
>*** !!!
>
>
>
>--__--__--
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>End of Pw_forum Digest




From tone.kokalj at ijs.si  Sat Jun 18 23:51:43 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Sat, 18 Jun 2005 23:51:43 +0200 (CEST)
Subject: [Pw_forum] need help about PWgui
In-Reply-To: <BAY107-F3160F2183BB414CB0E28BDFF70@phx.gbl>
References: <20050618053641.11212.91635.Mailman@democritos.sissa.it>
    <BAY107-F3160F2183BB414CB0E28BDFF70@phx.gbl>
Message-ID: <34293.213.253.65.52.1119131503.squirrel@webmail.ijs.si>

> hi,everyone,
>
> I installed pwgui on another old computer(redhat 9.0) a few monthes ago,
> and it launched fast.
>
> And now, I installed pwgui-2.1.3 on my new computer, it can be launched,
> but it is really very very slow, what happened to me?

This is very awkward. When I get a new computer everything is faster
(including PWgui).

> my system is RedHat
> enterprise linux advance server 4.0, (CPU: pentium4 3.0GHz, mem 1G ,
> display card ATI9550). As the README.install file recommend, the
> ActiveTcl8.4.9.0-121397-linux-ix86 is installed.

So, on your computer it should really be fast!

Dou you use the PWgui sources or the binary? If you use the sources, try
the binary (download from the web). Is the behaviour of the binary the
same?

Best regards, tone



From g.ballabio at cineca.it  Mon Jun 20 11:26:05 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Mon, 20 Jun 2005 11:26:05 +0200 (MEST)
Subject: [Pw_forum] need help about PWgui
In-Reply-To: <BAY107-F3160F2183BB414CB0E28BDFF70@phx.gbl> (from
	jasonsun98@hotmail.com on Sat Jun 18 09:24:54 2005)
References: <BAY107-F3160F2183BB414CB0E28BDFF70@phx.gbl>
Message-ID: <1119259563l.5239l.0l@nb-ballabio.cineca.it>

On 06/18/05 09:24:54, sun jason wrote:
> hi,everyone,
> 
> I installed pwgui on another old computer(redhat 9.0) a few monthes  
> ago, and it launched fast.
> 
> And now, I installed pwgui-2.1.3 on my new computer, it can be  
> launched, but it is really very very slow, what happened to me? my  
> system is RedHat enterprise linux advance server 4.0, (CPU:  
> pentium4 3.0GHz, mem 1G , display card ATI9550).

Is your problem specific to PWgui, or do you experience slowness also  
on other programs? If the latter, graphical acceleration may not have  
been set up correctly. I've had similar experience with ATI cards.  
Try running "glxinfo" and look if it says "direct rendering: yes" or  
"no".

Gerardo



From konstantin_kudin at yahoo.com  Mon Jun 20 17:14:54 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Mon, 20 Jun 2005 08:14:54 -0700 (PDT)
Subject: [Pw_forum] temperature oscillations with nose' thermostat
In-Reply-To: <42A420B4.2060304@mi.infn.it>
Message-ID: <20050620151454.44461.qmail@web52006.mail.yahoo.com>

 If these oscillations concern you, you could run with the Nose-Hoover
chains in CPV from the current CVS. With the chains the oscillations
are still present, however, the highs are lower and the lows are
higher. Thus the plot of temperature vs. time step looks way nicer!

 Kostya


--- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:

>   Dear users,
> I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
> package) 
> of a solid assembled with cluster of gold.
> After reaching the electronic ground state i've started the dynamics 
> using nose' thermostat
> both on ions and electron, choosing the right thermostat frequencies 
> (for ions half the higher phonon frequency, for electrons 2/3 times
> the 
> higher phonon frequency).
> 
> During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K 
> 
> the temperature of the system  made big oscillations around 300K
> (even 
> of 200K!!).
> 
> Is it normal?? How can i reduce the width of these oscillations?
> 
> Best regards and thanks in advance.
> Massimiliano Bonomi.
> 
> -- 
> 
> Massimiliano Bonomi
> Dipartimento di Fisica, Universit? degli Studi di Milano  
> via Celoria, 16 - 20133 Milano, Italy
> ph. +39 02 50317 717
> e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
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http://football.fantasysports.yahoo.com


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon Jun 20 17:51:25 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 20 Jun 2005 17:51:25 +0200 (CEST)
Subject: [Pw_forum] temperature oscillations with nose' thermostat
In-Reply-To: <20050620151454.44461.qmail@web52006.mail.yahoo.com>
Message-ID: <Pine.LNX.4.44.0506201724530.3901-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 20 Jun 2005, Konstantin Kudin wrote:

dear kostya,

KK>  If these oscillations concern you, you could run with the Nose-Hoover
KK> chains in CPV from the current CVS. With the chains the oscillations
KK> are still present, however, the highs are lower and the lows are
KK> higher. Thus the plot of temperature vs. time step looks way nicer!

two more remarks about this. having low temperature fluctuations is
not really an important point here. with few atoms (and for AIMD runs
you basically always have few atoms) the fluctuations _have_ to be
large. with larger systems they average out more and more, but they
are still present if you plot the instantaneous temperature/kinetic
energy of a small subsystem. in fact, you _need_ those fluctuations,
so that your system can overcome energy barriers. so the fluctuations
per se are not a bad thing. you should watch out, however, for a 
temperature _drift_. for an MD simulation of 'only' one picosecond, 
there should be (almost) none (provided you are starting in equilibrium).

using nose-hoover thermostat chains is a Good Thing(TM) nevertheless,
but for a different reason: the nose-hoover chains are a very important
means to ensure ergodicity, i.e. the fact that that you sufficiently 
explore phase space. the 'normal' nose-hoover does not do that.
the smaller fuctuations in the total instantaneous temperature 
are just a side effect of that.
for a system with a small number of atoms (say, less then two hundred),
you should even have one nose-hoover chain for each degree of freedom.
a simple example to illustrate that: consider an MD of a single
water molecule in gas phase. if the starting conditions are selected
in such a way, that only the bending mode is sufficiently populated,
it will take a very long time, until the stretch modes are populated,
since those modes (almost) don't couple to the bending mode.


best regards,
	axel.

KK>  Kostya
KK> 
KK> 
KK> --- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:
KK> 
KK> >   Dear users,
KK> > I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
KK> > package) 
KK> > of a solid assembled with cluster of gold.
KK> > After reaching the electronic ground state i've started the dynamics 
KK> > using nose' thermostat
KK> > both on ions and electron, choosing the right thermostat frequencies 
KK> > (for ions half the higher phonon frequency, for electrons 2/3 times
KK> > the 
KK> > higher phonon frequency).
KK> > 
KK> > During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K 
KK> > 
KK> > the temperature of the system  made big oscillations around 300K
KK> > (even 
KK> > of 200K!!).
KK> > 
KK> > Is it normal?? How can i reduce the width of these oscillations?
KK> > 
KK> > Best regards and thanks in advance.
KK> > Massimiliano Bonomi.
KK> > 
KK> > -- 
KK> > 
KK> > Massimiliano Bonomi
KK> > Dipartimento di Fisica, Universit? degli Studi di Milano  
KK> > via Celoria, 16 - 20133 Milano, Italy
KK> > ph. +39 02 50317 717
KK> > e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it
KK> > 
KK> > 
KK> > _______________________________________________
KK> > Pw_forum mailing list
KK> > Pw_forum at pwscf.org
KK> > http://www.democritos.it/mailman/listinfo/pw_forum
KK> > 
KK> 
KK> 
KK> 
KK> 		
KK> ____________________________________________________ 
KK> Yahoo! Sports 
KK> Rekindle the Rivalries. Sign up for Fantasy Football 
KK> http://football.fantasysports.yahoo.com
KK> _______________________________________________
KK> Pw_forum mailing list
KK> Pw_forum at pwscf.org
KK> http://www.democritos.it/mailman/listinfo/pw_forum
KK> 
KK> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From leoant21 at hotmail.com  Tue Jun 21 04:42:00 2005
From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=)
Date: Tue, 21 Jun 2005 02:42:00 +0000
Subject: [Pw_forum] Question on how to trace a specific band on nonspecail k-points.
Message-ID: <BAY9-F155594D7D44283721A398BD1E80@phx.gbl>

Dear all:
  I am trying to plot FermiSurface using .XSF format file, however, I find 
it difficult to get the energy value for k-points defined in the .XSF as 
general grid: you see, when one plot band structure, one get the energy 
values for serial special k-points, and get them proceeded by bands.x and 
plot the band structure through plotband.x; however, as to "general grid" 
defined in reciprocal space in .XSF file, though I can calculate a lot of 
energy values, how can I trace the energy values belong to specific band on 
the non special k-points, since energy may vary greatly? 
  Or is there any good way to plot the Fermi Surface of realistic 
materials?
Thanks in advance.
Regards.

_________________________________________________________________
??????????????? MSN Hotmail?  http://www.hotmail.com  



From jasonsun98 at hotmail.com  Tue Jun 21 15:07:33 2005
From: jasonsun98 at hotmail.com (sun jason)
Date: Tue, 21 Jun 2005 13:07:33 +0000
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #667 - 4 msgs
In-Reply-To: <20050621053633.1881.87287.Mailman@democritos.sissa.it>
Message-ID: <BAY107-F3016B12BC9EC0BDA32B02FDFE80@phx.gbl>


>From: pw_forum-request at pwscf.org
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Pw_forum digest, Vol 1 #667 - 4 msgs
>Date: Tue, 21 Jun 2005 07:36:33 +0200
>
>Send Pw_forum mailing list submissions to
>	pw_forum at pwscf.org
>
>To subscribe or unsubscribe via the World Wide Web, visit
>	http://www.democritos.it/mailman/listinfo/pw_forum
>or, via email, send a message with subject or body 'help' to
>	pw_forum-request at pwscf.org
>
>You can reach the person managing the list at
>	pw_forum-admin at pwscf.org
>
>When replying, please edit your Subject line so it is more specific
>than "Re: Contents of Pw_forum digest..."
>
>
>Today's Topics:
>
>    1. Re: need help about PWgui (Gerardo Ballabio)
>    2. Re: temperature oscillations with nose' thermostat (Konstantin 
Kudin)
>    3. Re: temperature oscillations with nose' thermostat (Axel Kohlmeyer)
>    4. Question on how to trace a specific band on nonspecail k-points. 
(=?gb2312?B?1cUguumx8g==?=)
>
>--__--__--
>
>Message: 1
>From: Gerardo Ballabio <g.ballabio at cineca.it>
>Subject: Re: [Pw_forum] need help about PWgui
>To: pw_forum at pwscf.org
>Date: Mon, 20 Jun 2005 11:26:05 +0200 (MEST)
>Reply-To: pw_forum at pwscf.org
>
>On 06/18/05 09:24:54, sun jason wrote:
> > hi,everyone,
> >
> > I installed pwgui on another old computer(redhat 9.0) a few monthes
> > ago, and it launched fast.
> >
> > And now, I installed pwgui-2.1.3 on my new computer, it can be
> > launched, but it is really very very slow, what happened to me? my
> > system is RedHat enterprise linux advance server 4.0, (CPU:
> > pentium4 3.0GHz, mem 1G , display card ATI9550).
>
>Is your problem specific to PWgui, or do you experience slowness also
>on other programs? If the latter, graphical acceleration may not have
>been set up correctly. I've had similar experience with ATI cards.
>Try running "glxinfo" and look if it says "direct rendering: yes" or
>"no".
>
>Gerardo

=============================================================
=============================================================
Yes,you are right, it says "direct redering : no"
Is it the problem?
how can I change the value?


Thank you very much!
==============================================
Jian Sun 
Physics Dept. of Nanjing University 
National Lab. of Solid State Microstructures 
22 Hankou Road, Gulou District 
Nanjing, Jiangsu Province 
210093 
China
==============================================


>--__--__--
>
>Message: 2
>Date: Mon, 20 Jun 2005 08:14:54 -0700 (PDT)
>From: Konstantin Kudin <konstantin_kudin at yahoo.com>
>Subject: Re: [Pw_forum] temperature oscillations with nose' thermostat
>To: pw_forum at pwscf.org,
>	Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it>
>Reply-To: pw_forum at pwscf.org
>
>  If these oscillations concern you, you could run with the Nose-Hoover
>chains in CPV from the current CVS. With the chains the oscillations
>are still present, however, the highs are lower and the lows are
>higher. Thus the plot of temperature vs. time step looks way nicer!
>
>  Kostya
>
>
>--- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:
>
> >   Dear users,
> > I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
> > package)
> > of a solid assembled with cluster of gold.
> > After reaching the electronic ground state i've started the dynamics
> > using nose' thermostat
> > both on ions and electron, choosing the right thermostat frequencies
> > (for ions half the higher phonon frequency, for electrons 2/3 times
> > the
> > higher phonon frequency).
> >
> > During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K
> >
> > the temperature of the system  made big oscillations around 300K
> > (even
> > of 200K!!).
> >
> > Is it normal?? How can i reduce the width of these oscillations?
> >
> > Best regards and thanks in advance.
> > Massimiliano Bonomi.
> >
> > --
> >
> > Massimiliano Bonomi
> > Dipartimento di Fisica, Universit?degli Studi di Milano
> > via Celoria, 16 - 20133 Milano, Italy
> > ph. +39 02 50317 717
> > e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
>
>____________________________________________________
>Yahoo! Sports
>Rekindle the Rivalries. Sign up for Fantasy Football
>http://football.fantasysports.yahoo.com
>
>--__--__--
>
>Message: 3
>Date: Mon, 20 Jun 2005 17:51:25 +0200 (CEST)
>From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
>To: Konstantin Kudin <konstantin_kudin at yahoo.com>
>Cc: pw_forum at pwscf.org,
>	Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it>
>Subject: Re: [Pw_forum] temperature oscillations with nose' thermostat
>Reply-To: pw_forum at pwscf.org
>
>On Mon, 20 Jun 2005, Konstantin Kudin wrote:
>
>dear kostya,
>
>KK>  If these oscillations concern you, you could run with the Nose-Hoover
>KK> chains in CPV from the current CVS. With the chains the oscillations
>KK> are still present, however, the highs are lower and the lows are
>KK> higher. Thus the plot of temperature vs. time step looks way nicer!
>
>two more remarks about this. having low temperature fluctuations is
>not really an important point here. with few atoms (and for AIMD runs
>you basically always have few atoms) the fluctuations _have_ to be
>large. with larger systems they average out more and more, but they
>are still present if you plot the instantaneous temperature/kinetic
>energy of a small subsystem. in fact, you _need_ those fluctuations,
>so that your system can overcome energy barriers. so the fluctuations
>per se are not a bad thing. you should watch out, however, for a
>temperature _drift_. for an MD simulation of 'only' one picosecond,
>there should be (almost) none (provided you are starting in equilibrium).
>
>using nose-hoover thermostat chains is a Good Thing(TM) nevertheless,
>but for a different reason: the nose-hoover chains are a very important
>means to ensure ergodicity, i.e. the fact that that you sufficiently
>explore phase space. the 'normal' nose-hoover does not do that.
>the smaller fuctuations in the total instantaneous temperature
>are just a side effect of that.
>for a system with a small number of atoms (say, less then two hundred),
>you should even have one nose-hoover chain for each degree of freedom.
>a simple example to illustrate that: consider an MD of a single
>water molecule in gas phase. if the starting conditions are selected
>in such a way, that only the bending mode is sufficiently populated,
>it will take a very long time, until the stretch modes are populated,
>since those modes (almost) don't couple to the bending mode.
>
>
>best regards,
>	axel.
>
>KK>  Kostya
>KK>
>KK>
>KK> --- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:
>KK>
>KK> >   Dear users,
>KK> > I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
>KK> > package)
>KK> > of a solid assembled with cluster of gold.
>KK> > After reaching the electronic ground state i've started the dynamics
>KK> > using nose' thermostat
>KK> > both on ions and electron, choosing the right thermostat frequencies
>KK> > (for ions half the higher phonon frequency, for electrons 2/3 times
>KK> > the
>KK> > higher phonon frequency).
>KK> >
>KK> > During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K
>KK> >
>KK> > the temperature of the system  made big oscillations around 300K
>KK> > (even
>KK> > of 200K!!).
>KK> >
>KK> > Is it normal?? How can i reduce the width of these oscillations?
>KK> >
>KK> > Best regards and thanks in advance.
>KK> > Massimiliano Bonomi.
>KK> >
>KK> > --
>KK> >
>KK> > Massimiliano Bonomi
>KK> > Dipartimento di Fisica, Universit?degli Studi di Milano
>KK> > via Celoria, 16 - 20133 Milano, Italy
>KK> > ph. +39 02 50317 717
>KK> > e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it
>KK> >
>KK> >
>KK> > _______________________________________________
>KK> > Pw_forum mailing list
>KK> > Pw_forum at pwscf.org
>KK> > http://www.democritos.it/mailman/listinfo/pw_forum
>KK> >
>KK>
>KK>
>KK>
>KK>
>KK> ____________________________________________________
>KK> Yahoo! Sports
>KK> Rekindle the Rivalries. Sign up for Fantasy Football
>KK> http://football.fantasysports.yahoo.com
>KK> _______________________________________________
>KK> Pw_forum mailing list
>KK> Pw_forum at pwscf.org
>KK> http://www.democritos.it/mailman/listinfo/pw_forum
>KK>
>KK>
>
>--
>
>=======================================================================
>Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
>Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
>Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
>D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
>=======================================================================
>If you make something idiot-proof, the universe creates a better idiot.
>
>
>--__--__--
>
>Message: 4
>From: =?gb2312?B?1cUguumx8g==?= <leoant21 at hotmail.com>
>To: pw_forum at pwscf.org
>Date: Tue, 21 Jun 2005 02:42:00 +0000
>Subject: [Pw_forum] Question on how to trace a specific band on nonspecail 
k-points.
>Reply-To: pw_forum at pwscf.org
>
>Dear all:
>   I am trying to plot FermiSurface using .XSF format file, however, I 
find
>it difficult to get the energy value for k-points defined in the .XSF as
>general grid: you see, when one plot band structure, one get the energy
>values for serial special k-points, and get them proceeded by bands.x and
>plot the band structure through plotband.x; however, as to "general grid"
>defined in reciprocal space in .XSF file, though I can calculate a lot of
>energy values, how can I trace the energy values belong to specific band 
on
>the non special k-points, since energy may vary greatly?
>   Or is there any good way to plot the Fermi Surface of realistic
>materials?
>Thanks in advance.
>Regards.
>
>_________________________________________________________________
>??????????????? MSN Hotmail?  http://www.hotmail.com
>
>
>
>--__--__--
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>End of Pw_forum Digest




From g.ballabio at cineca.it  Tue Jun 21 16:12:55 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Tue, 21 Jun 2005 16:12:55 +0200 (MEST)
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #667 - 4 msgs
In-Reply-To: <BAY107-F3016B12BC9EC0BDA32B02FDFE80@phx.gbl> (from
	jasonsun98@hotmail.com on Tue Jun 21 15:07:33 2005)
References: <BAY107-F3016B12BC9EC0BDA32B02FDFE80@phx.gbl>
Message-ID: <1119363173l.19253l.1l@nb-ballabio.cineca.it>

On 06/21/05 15:07:33, sun jason wrote:
> Yes,you are right, it says "direct redering : no"
> Is it the problem?

Probably. I wouldn't expect PWgui to be really graphics-intensive,  
but for sure you won't be able to run (for example) XCrysDen at  
decent speed without 3D graphical acceleration.

> how can I change the value?

I'm afraid there's no easy answer. What I can tell you is:

If your card is supported by the free "ati" driver (I don't know),  
you should be able to turn direct rendering on by setting your X  
configuration correctly. How to do that depends on which distribution  
of Linux you are running. In case it's Debian, I'm attaching my X  
config file; that may or may not work for you. (My card is a Radeon  
Mobility 7500.) You may also gather some information by running "man  
radeon".

If your card isn't supported, you'll have to install the proprietary  
(but free of charge) "fglrx" driver released by ATI. Again, if you're  
running Debian, you can find instructions here:
http://xoomer.virgilio.it/flavio.stanchina/debian/fglrx-installer.html

To find whether your card is supported, I'd suggest you try Knoppix  
(in case you don't know, it's a Linux live-cd, that is, put the  
Knoppix disc into the cd drive, reboot, and it'll load Linux from the  
cd without touching your hard disks. When finished, remove the cd,  
reboot and you'll be back to your existing operating system). It is  
generally believed to have the best hardware configuration support,  
so if it can't enable direct rendering with your card, no other Linux  
probably can (although I've seen one counterexample). If it can, you  
can probably copy its X configuration to your system.

If this isn't enough to solve your problem, I'd recommend that you  
ask for help on the user support mailing list for your Linux  
distribution (for Debian, debian-user at lists.debian.org).

Gerardo
-------------- next part --------------
# XF86Config-4 (XFree86 X Window System server configuration file)
#
# This file was generated by dexconf, the Debian X Configuration tool, using
# values from the debconf database.
#
# Edit this file with caution, and see the XF86Config-4 manual page.
# (Type "man XF86Config-4" at the shell prompt.)
#
# This file is automatically updated on xserver-xfree86 package upgrades *only*
# if it has not been modified since the last upgrade of the xserver-xfree86
# package.
#
# If you have edited this file but would like it to be automatically updated
# again, run the following commands as root:
#
#   cp /etc/X11/XF86Config-4 /etc/X11/XF86Config-4.custom
#   md5sum /etc/X11/XF86Config-4 >/var/lib/xfree86/XF86Config-4.md5sum
#   dpkg-reconfigure xserver-xfree86

Section "Files"
	FontPath	"unix/:7100"			# local font server
	# if the local font server has problems, we can fall back on these
	FontPath	"/usr/lib/X11/fonts/misc"
#	FontPath	"/usr/lib/X11/fonts/cyrillic"
	FontPath	"/usr/lib/X11/fonts/100dpi/:unscaled"
	FontPath	"/usr/lib/X11/fonts/75dpi/:unscaled"
	FontPath	"/usr/lib/X11/fonts/Type1"
	FontPath	"/usr/lib/X11/fonts/CID"
	FontPath	"/usr/lib/X11/fonts/Speedo"
	FontPath	"/usr/lib/X11/fonts/100dpi"
	FontPath	"/usr/lib/X11/fonts/75dpi"
	FontPath	"/usr/share/fonts/truetype/ttf-bitstream-vera"
	FontPath	"/usr/share/fonts/truetype/latex-xft-fonts"
#	FontPath	"/var/lib/defoma/x-ttcidfont-conf.d/dirs/CID"
#	FontPath	"/var/lib/defoma/x-ttcidfont-conf.d/dirs/TrueType"
EndSection

Section "Module"
	Load	"GLcore"
	Load	"bitmap"
	Load	"dbe"
	Load	"ddc"
	Load	"dri"
	Load	"extmod"
	Load	"freetype"
	Load	"glx"
	Load	"int10"
	Load	"record"
	Load	"speedo"
	Load	"type1"
	Load	"vbe"
EndSection

Section "ServerFlags"
	Option	"BlankTime"	"10"
	Option	"StandbyTime"	"20"
	Option	"SuspendTime"	"30"
EndSection

Section "InputDevice"
	Identifier	"Generic Keyboard"
	Driver		"keyboard"
	Option		"CoreKeyboard"
	Option		"XkbRules"	"xfree86"
	Option		"XkbModel"	"pc104"
	Option		"XkbLayout"	"us,it"
EndSection

Section "InputDevice"
	Identifier	"Configured Mouse"
	Driver		"mouse"
	Option		"CorePointer"
	Option		"Device"		"/dev/psaux"
	Option		"Protocol"		"ImPS/2"
	Option		"ZAxisMapping"		"4 5"
EndSection
Section "InputDevice"
	Identifier	"Generic Mouse"
	Driver		"mouse"
	Option		"SendCoreEvents"	"true"
	Option		"Device"		"/dev/input/mice"
	Option		"Protocol"		"ImPS/2"
	Option		"ZAxisMapping"		"4 5"
EndSection

#Section "InputDevice"
#	Identifier	"Trackpoint"
#	Driver 		"mouse"
#	Option		"Device"		"/dev/input/mouse1"
#	Option		"SendCoreEvents"	"true"
#	Option		"Protocol"		"ImPS/2"
#EndSection

Section "Device"
	Identifier	"ATI Technologies, Inc. Radeon Mobility M7 LW [Radeon Mobility 7500]"
	Driver		"ati"
#	Option		"UseFBDev"		"true"
	Option		"AGPFastWrite"		"true"
	Option		"AGPMode"		"4"
#	Option		"DDCMode"		"true"
#	Option		"MonitorLayout"		"LVDS, CRT"
	Option		"CloneMode"		"1280x960"
	Option		"CloneHSync"		"30-82"
	Option		"CloneVRefresh"		"56-76"
	Option		"EnablePageFlip"	"true"
	Option		"PanelOff"		"true"
EndSection

Section "Monitor"
	Identifier	"Generic Monitor"
	HorizSync	30-60
	VertRefresh	50-75
	Option		"DPMS"
EndSection

Section "Screen"
	Identifier	"Default Screen"
	Device		"ATI Technologies, Inc. Radeon Mobility M7 LW [Radeon Mobility 7500]"
	Monitor		"Generic Monitor"
	DefaultDepth	24
	SubSection "Display"
		Depth		1
		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
	EndSubSection
	SubSection "Display"
		Depth		4
		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
	EndSubSection
	SubSection "Display"
		Depth		8
		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
	EndSubSection
	SubSection "Display"
		Depth		15
		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
	EndSubSection
	SubSection "Display"
		Depth		16
		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
	EndSubSection
	SubSection "Display"
		Depth		24
		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
	EndSubSection
EndSection

Section "ServerLayout"
	Identifier	"Default Layout"
	Screen		"Default Screen"
	InputDevice	"Generic Keyboard"
	InputDevice	"Configured Mouse"
	InputDevice	"Generic Mouse"
#	InputDevice	"Trackpoint"
EndSection

Section "DRI"
	Mode	0666
EndSection


From tone.kokalj at ijs.si  Wed Jun 22 09:17:11 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Wed, 22 Jun 2005 09:17:11 +0200
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #667 - 4 msgs
In-Reply-To: <1119363173l.19253l.1l@nb-ballabio.cineca.it>
References: <BAY107-F3016B12BC9EC0BDA32B02FDFE80@phx.gbl>
	 <1119363173l.19253l.1l@nb-ballabio.cineca.it>
Message-ID: <1119424631.6316.12.camel@localhost.localdomain>

On Tue, 2005-06-21 at 16:12 +0200, Gerardo Ballabio wrote:
> On 06/21/05 15:07:33, sun jason wrote:
> > Yes,you are right, it says "direct redering : no"
> > Is it the problem?
> 
> Probably. I wouldn't expect PWgui to be really graphics-intensive,  
> but for sure you won't be able to run (for example) XCrysDen at  
> decent speed without 3D graphical acceleration.

Indeed so: PWgui is independent from 3D graphics acceleration. Even if
the 3D acceleration is there, the PWgui will not use it: there is no 3D
graphics in PWgui.
As for the xcrysden: of course the 3D acceleration is important.

Regards, Tone



From jaita at jncasr.ac.in  Fri Jun 24 07:07:18 2005
From: jaita at jncasr.ac.in (Jaita Paul)
Date: Fri, 24 Jun 2005 10:37:18 +0530 (IST)
Subject: [Pw_forum] segmentation fault
In-Reply-To: 
     <Pine.LNX.4.44.0506041228240.17922-100000@yello.theochem.ruhr-uni-boch
     um.de>
References: <42848.202.41.111.151.1117876325.squirrel@202.41.111.151>
    <Pine.LNX.4.44.0506041228240.17922-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <42840.202.41.111.151.1119589638.squirrel@202.41.111.151>

hi,

after compiling when i try run a job(pw.x) in the folln machine:

Orion:SGI Altix 350:Advanced Linux 2.1 :4 processors (Itanium 2 at 1.4 GHz,
3.0 MB L3 cache):10 GB

it gives the error:

forrtl: severe (174): SIGSEGV, segmentation fault occurred

why is this msg appearing and how to get rid of it?

thanks in advance,
Jaita




From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Fri Jun 24 08:43:16 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Fri, 24 Jun 2005 08:43:16 +0200 (CEST)
Subject: [Pw_forum] segmentation fault
In-Reply-To: <42840.202.41.111.151.1119589638.squirrel@202.41.111.151>
Message-ID: <Pine.LNX.4.44.0506240838250.9842-100000@yello.theochem.ruhr-uni-bochum.de>

On Fri, 24 Jun 2005, Jaita Paul wrote:

JP> hi,

hi!

JP> after compiling when i try run a job(pw.x) in the folln machine:

what job? one of the test examples?

JP> Orion:SGI Altix 350:Advanced Linux 2.1 :4 processors (Itanium 2 at 1.4 GHz,
JP> 3.0 MB L3 cache):10 GB
JP> 
JP> it gives the error:
JP> 
JP> forrtl: severe (174): SIGSEGV, segmentation fault occurred
JP> 
JP> why is this msg appearing and how to get rid of it?

the technical reason for this message is that your job has 
tried to write into an address space region that was set 
read-only. this can happen because of a number of reasons.

1.) you have a bad error in your input (most frequent reason).
2.) your compiler has miscompiled the binary.
3.) your hardware has a faulty memory module.
4.) you have found a bug in the code.

best regards,
	axel.

JP> thanks in advance,
JP> Jaita
JP> 
JP> 
JP> _______________________________________________
JP> Pw_forum mailing list
JP> Pw_forum at pwscf.org
JP> http://www.democritos.it/mailman/listinfo/pw_forum
JP> 
JP> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From giannozz at nest.sns.it  Fri Jun 24 09:29:36 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 24 Jun 2005 09:29:36 +0200
Subject: [Pw_forum] segmentation fault
In-Reply-To: <Pine.LNX.4.44.0506240838250.9842-100000@yello.theochem.ruhr-uni-bochum.de>
References: <Pine.LNX.4.44.0506240838250.9842-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <200506240929.36781.giannozz@nest.sns.it>

On Friday 24 June 2005 08:43, Axel Kohlmeyer wrote:

> JP> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> JP>
> JP> why is this msg appearing and how to get rid of it?
>
> the technical reason for this message is that your job has
> tried to write into an address space region that was set
> read-only. this can happen because of a number of reasons.
>
> 1.) you have a bad error in your input (most frequent reason).
> 2.) your compiler has miscompiled the binary.
> 3.) your hardware has a faulty memory module.
> 4.) you have found a bug in the code.

5.) too much memory required
6.) machine-specific compiler optimization flags or mathematical 
libraries are incompatible with your hardware

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From jasonsun98 at hotmail.com  Sun Jun 26 10:27:47 2005
From: jasonsun98 at hotmail.com (sun jason)
Date: Sun, 26 Jun 2005 08:27:47 +0000
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #668 - 2 msgs
In-Reply-To: <20050622053623.8599.68784.Mailman@democritos.sissa.it>
Message-ID: <BAY107-F30DFC8ADB4AB55F9E9E27DDFEF0@phx.gbl>

Thank you very much! I've solve the problems of display.

now I got another question, when I want to run a test of phonon calculation 
of cubic BN, and I follow the input file and the procedure of example02. I 
got a result. but not very accuate. the result I got for the phonon 
frequency at gamma point of BN is like follow:

...
Convergence has been achieved 
 
     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000

          Dielectric constant in cartesian axis 

          (        4.80316        0.00000        0.00000 )
          (        0.00000        4.80316        0.00000 )
          (        0.00000        0.00000        4.80316 )

          Effective charges E-U in cartesian axis 

           atom     1
          (        1.81369        0.00000        0.00000 )
          (        0.00000        1.81369        0.00000 )
          (        0.00000        0.00000        1.81369 )
           atom     2
          (       -1.78077        0.00000        0.00000 )
          (        0.00000       -1.78077        0.00000 )
          (        0.00000        0.00000       -1.78077 )

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 ) 

 **************************************************************************
     omega( 1) =       1.154106 [THz] =      38.497100 [cm-1]
     omega( 2) =       1.154106 [THz] =      38.497100 [cm-1]
     omega( 3) =       1.154106 [THz] =      38.497100 [cm-1]
     omega( 4) =      33.423461 [THz] =    1114.894068 [cm-1]
     omega( 5) =      33.423461 [THz] =    1114.894068 [cm-1]
     omega( 6) =      33.423461 [THz] =    1114.894068 [cm-1]
 ************************************************************************** 


but as we know, the exact frequencies should at about 1055 and 1305 cm-1

I'm not sure whether pw.x+ph.x can get the LO/TO splitting, and the whether 
this 38.497 cm-1 is TO mode?

I have change the cut of energy and the k-point sampling to 5*5*5, but the 
result is not change much!

any help would be appreciate


==============================================
Jian Sun 
Physics Dept. of Nanjing University 
National Lab. of Solid State Microstructures 
22 Hankou Road, Gulou District 
Nanjing, Jiangsu Province 
210093 
China
==============================================




>From: pw_forum-request at pwscf.org
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Pw_forum digest, Vol 1 #668 - 2 msgs
>Date: Wed, 22 Jun 2005 07:36:23 +0200
>
>Send Pw_forum mailing list submissions to
>	pw_forum at pwscf.org
>
>To subscribe or unsubscribe via the World Wide Web, visit
>	http://www.democritos.it/mailman/listinfo/pw_forum
>or, via email, send a message with subject or body 'help' to
>	pw_forum-request at pwscf.org
>
>You can reach the person managing the list at
>	pw_forum-admin at pwscf.org
>
>When replying, please edit your Subject line so it is more specific
>than "Re: Contents of Pw_forum digest..."
>
>
>Today's Topics:
>
>    1. RE: Pw_forum digest, Vol 1 #667 - 4 msgs (sun jason)
>    2. Re: RE: Pw_forum digest, Vol 1 #667 - 4 msgs (Gerardo Ballabio)
>
>--__--__--
>
>Message: 1
>From: "sun jason" <jasonsun98 at hotmail.com>
>To: pw_forum at pwscf.org
>Date: Tue, 21 Jun 2005 13:07:33 +0000
>Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #667 - 4 msgs
>Reply-To: pw_forum at pwscf.org
>
>
>
> >From: pw_forum-request at pwscf.org
> >Reply-To: pw_forum at pwscf.org
> >To: pw_forum at pwscf.org
> >Subject: Pw_forum digest, Vol 1 #667 - 4 msgs
> >Date: Tue, 21 Jun 2005 07:36:33 +0200
> >
> >Send Pw_forum mailing list submissions to
> >	pw_forum at pwscf.org
> >
> >To subscribe or unsubscribe via the World Wide Web, visit
> >	http://www.democritos.it/mailman/listinfo/pw_forum
> >or, via email, send a message with subject or body 'help' to
> >	pw_forum-request at pwscf.org
> >
> >You can reach the person managing the list at
> >	pw_forum-admin at pwscf.org
> >
> >When replying, please edit your Subject line so it is more specific
> >than "Re: Contents of Pw_forum digest..."
> >
> >
> >Today's Topics:
> >
> >    1. Re: need help about PWgui (Gerardo Ballabio)
> >    2. Re: temperature oscillations with nose' thermostat (Konstantin
>Kudin)
> >    3. Re: temperature oscillations with nose' thermostat (Axel 
Kohlmeyer)
> >    4. Question on how to trace a specific band on nonspecail k-points.
>(=?gb2312?B?1cUguumx8g==?=)
> >
> >-- __--__--
> >
> >Message: 1
> >From: Gerardo Ballabio <g.ballabio at cineca.it>
> >Subject: Re: [Pw_forum] need help about PWgui
> >To: pw_forum at pwscf.org
> >Date: Mon, 20 Jun 2005 11:26:05 +0200 (MEST)
> >Reply-To: pw_forum at pwscf.org
> >
> >On 06/18/05 09:24:54, sun jason wrote:
> > > hi,everyone,
> > >
> > > I installed pwgui on another old computer(redhat 9.0) a few monthes
> > > ago, and it launched fast.
> > >
> > > And now, I installed pwgui-2.1.3 on my new computer, it can be
> > > launched, but it is really very very slow, what happened to me? my
> > > system is RedHat enterprise linux advance server 4.0, (CPU:
> > > pentium4 3.0GHz, mem 1G , display card ATI9550).
> >
> >Is your problem specific to PWgui, or do you experience slowness also
> >on other programs? If the latter, graphical acceleration may not have
> >been set up correctly. I've had similar experience with ATI cards.
> >Try running "glxinfo" and look if it says "direct rendering: yes" or
> >"no".
> >
> >Gerardo
>
>=============================================================
>=============================================================
>Yes,you are right, it says "direct redering : no"
>Is it the problem?
>how can I change the value?
>
>
>Thank you very much!
>==============================================
>Jian Sun
>Physics Dept. of Nanjing University
>National Lab. of Solid State Microstructures
>22 Hankou Road, Gulou District
>Nanjing, Jiangsu Province
>210093
>China
>==============================================
>
>
> >-- __--__--
> >
> >Message: 2
> >Date: Mon, 20 Jun 2005 08:14:54 -0700 (PDT)
> >From: Konstantin Kudin <konstantin_kudin at yahoo.com>
> >Subject: Re: [Pw_forum] temperature oscillations with nose' thermostat
> >To: pw_forum at pwscf.org,
> >	Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it>
> >Reply-To: pw_forum at pwscf.org
> >
> >  If these oscillations concern you, you could run with the Nose-Hoover
> >chains in CPV from the current CVS. With the chains the oscillations
> >are still present, however, the highs are lower and the lows are
> >higher. Thus the plot of temperature vs. time step looks way nicer!
> >
> >  Kostya
> >
> >
> >--- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:
> >
> > >   Dear users,
> > > I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
> > > package)
> > > of a solid assembled with cluster of gold.
> > > After reaching the electronic ground state i've started the dynamics
> > > using nose' thermostat
> > > both on ions and electron, choosing the right thermostat frequencies
> > > (for ions half the higher phonon frequency, for electrons 2/3 times
> > > the
> > > higher phonon frequency).
> > >
> > > During a simulation of 10000 time step (~ 1.0 picoseconds) at T=300K
> > >
> > > the temperature of the system  made big oscillations around 300K
> > > (even
> > > of 200K!!).
> > >
> > > Is it normal?? How can i reduce the width of these oscillations?
> > >
> > > Best regards and thanks in advance.
> > > Massimiliano Bonomi.
> > >
> > > --
> > >
> > > Massimiliano Bonomi
> > > Dipartimento di Fisica, Universit?degli Studi di Milano
> > > via Celoria, 16 - 20133 Milano, Italy
> > > ph. +39 02 50317 717
> > > e-mail: massimiliano.bonomi at mi.infn.it, massimiliano.bonomi at unimi.it
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> >
> >
> >
> >____________________________________________________
> >Yahoo! Sports
> >Rekindle the Rivalries. Sign up for Fantasy Football
> >http://football.fantasysports.yahoo.com
> >
> >-- __--__--
> >
> >Message: 3
> >Date: Mon, 20 Jun 2005 17:51:25 +0200 (CEST)
> >From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> >To: Konstantin Kudin <konstantin_kudin at yahoo.com>
> >Cc: pw_forum at pwscf.org,
> >	Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it>
> >Subject: Re: [Pw_forum] temperature oscillations with nose' thermostat
> >Reply-To: pw_forum at pwscf.org
> >
> >On Mon, 20 Jun 2005, Konstantin Kudin wrote:
> >
> >dear kostya,
> >
> >KK>  If these oscillations concern you, you could run with the 
Nose-Hoover
> >KK> chains in CPV from the current CVS. With the chains the oscillations
> >KK> are still present, however, the highs are lower and the lows are
> >KK> higher. Thus the plot of temperature vs. time step looks way nicer!
> >
> >two more remarks about this. having low temperature fluctuations is
> >not really an important point here. with few atoms (and for AIMD runs
> >you basically always have few atoms) the fluctuations _have_ to be
> >large. with larger systems they average out more and more, but they
> >are still present if you plot the instantaneous temperature/kinetic
> >energy of a small subsystem. in fact, you _need_ those fluctuations,
> >so that your system can overcome energy barriers. so the fluctuations
> >per se are not a bad thing. you should watch out, however, for a
> >temperature _drift_. for an MD simulation of 'only' one picosecond,
> >there should be (almost) none (provided you are starting in 
equilibrium).
> >
> >using nose-hoover thermostat chains is a Good Thing(TM) nevertheless,
> >but for a different reason: the nose-hoover chains are a very important
> >means to ensure ergodicity, i.e. the fact that that you sufficiently
> >explore phase space. the 'normal' nose-hoover does not do that.
> >the smaller fuctuations in the total instantaneous temperature
> >are just a side effect of that.
> >for a system with a small number of atoms (say, less then two hundred),
> >you should even have one nose-hoover chain for each degree of freedom.
> >a simple example to illustrate that: consider an MD of a single
> >water molecule in gas phase. if the starting conditions are selected
> >in such a way, that only the bending mode is sufficiently populated,
> >it will take a very long time, until the stretch modes are populated,
> >since those modes (almost) don't couple to the bending mode.
> >
> >
> >best regards,
> >	axel.
> >
> >KK>  Kostya
> >KK>
> >KK>
> >KK> --- Massimiliano Bonomi <massimiliano.bonomi at mi.infn.it> wrote:
> >KK>
> >KK> >   Dear users,
> >KK> > I'm running molecular dynamics with fpmd (in espresso v. 2.1.3
> >KK> > package)
> >KK> > of a solid assembled with cluster of gold.
> >KK> > After reaching the electronic ground state i've started the 
dynamics
> >KK> > using nose' thermostat
> >KK> > both on ions and electron, choosing the right thermostat 
frequencies
> >KK> > (for ions half the higher phonon frequency, for electrons 2/3 
times
> >KK> > the
> >KK> > higher phonon frequency).
> >KK> >
> >KK> > During a simulation of 10000 time step (~ 1.0 picoseconds) at 
T=300K
> >KK> >
> >KK> > the temperature of the system  made big oscillations around 300K
> >KK> > (even
> >KK> > of 200K!!).
> >KK> >
> >KK> > Is it normal?? How can i reduce the width of these oscillations?
> >KK> >
> >KK> > Best regards and thanks in advance.
> >KK> > Massimiliano Bonomi.
> >KK> >
> >KK> > --
> >KK> >
> >KK> > Massimiliano Bonomi
> >KK> > Dipartimento di Fisica, Universit?degli Studi di Milano
> >KK> > via Celoria, 16 - 20133 Milano, Italy
> >KK> > ph. +39 02 50317 717
> >KK> > e-mail: massimiliano.bonomi at mi.infn.it, 
massimiliano.bonomi at unimi.it
> >KK> >
> >KK> >
> >KK> > _______________________________________________
> >KK> > Pw_forum mailing list
> >KK> > Pw_forum at pwscf.org
> >KK> > http://www.democritos.it/mailman/listinfo/pw_forum
> >KK> >
> >KK>
> >KK>
> >KK>
> >KK>
> >KK> ____________________________________________________
> >KK> Yahoo! Sports
> >KK> Rekindle the Rivalries. Sign up for Fantasy Football
> >KK> http://football.fantasysports.yahoo.com
> >KK> _______________________________________________
> >KK> Pw_forum mailing list
> >KK> Pw_forum at pwscf.org
> >KK> http://www.democritos.it/mailman/listinfo/pw_forum
> >KK>
> >KK>
> >
> >--
> >
> >=======================================================================
> >Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> >Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
> >Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
> >D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> >=======================================================================
> >If you make something idiot-proof, the universe creates a better idiot.
> >
> >
> >-- __--__--
> >
> >Message: 4
> >From: =?gb2312?B?1cUguumx8g==?= <leoant21 at hotmail.com>
> >To: pw_forum at pwscf.org
> >Date: Tue, 21 Jun 2005 02:42:00 +0000
> >Subject: [Pw_forum] Question on how to trace a specific band on 
nonspecail
>k-points.
> >Reply-To: pw_forum at pwscf.org
> >
> >Dear all:
> >   I am trying to plot FermiSurface using .XSF format file, however, I
>find
> >it difficult to get the energy value for k-points defined in the .XSF as
> >general grid: you see, when one plot band structure, one get the energy
> >values for serial special k-points, and get them proceeded by bands.x 
and
> >plot the band structure through plotband.x; however, as to "general 
grid"
> >defined in reciprocal space in .XSF file, though I can calculate a lot 
of
> >energy values, how can I trace the energy values belong to specific band
>on
> >the non special k-points, since energy may vary greatly?
> >   Or is there any good way to plot the Fermi Surface of realistic
> >materials?
> >Thanks in advance.
> >Regards.
> >
> >_________________________________________________________________
> >??????????????? MSN Hotmail?  http://www.hotmail.com
> >
> >
> >
> >-- __--__--
> >
> >_______________________________________________
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >End of Pw_forum Digest
>
>
>
>--__--__--
>
>Message: 2
>From: Gerardo Ballabio <g.ballabio at cineca.it>
>Subject: Re: [Pw_forum] RE: Pw_forum digest, Vol 1 #667 - 4 msgs
>To: pw_forum at pwscf.org
>Date: Tue, 21 Jun 2005 16:12:55 +0200 (MEST)
>Reply-To: pw_forum at pwscf.org
>
>--=-lYxMdzLa1zV1K7FIqxLO
>Content-Type: text/plain; charset=us-ascii; DelSp=Yes; Format=Flowed
>Content-Disposition: inline
>Content-Transfer-Encoding: 8bit
>
>On 06/21/05 15:07:33, sun jason wrote:
> > Yes,you are right, it says "direct redering : no"
> > Is it the problem?
>
>Probably. I wouldn't expect PWgui to be really graphics-intensive,
>but for sure you won't be able to run (for example) XCrysDen at
>decent speed without 3D graphical acceleration.
>
> > how can I change the value?
>
>I'm afraid there's no easy answer. What I can tell you is:
>
>If your card is supported by the free "ati" driver (I don't know),
>you should be able to turn direct rendering on by setting your X
>configuration correctly. How to do that depends on which distribution
>of Linux you are running. In case it's Debian, I'm attaching my X
>config file; that may or may not work for you. (My card is a Radeon
>Mobility 7500.) You may also gather some information by running "man
>radeon".
>
>If your card isn't supported, you'll have to install the proprietary
>(but free of charge) "fglrx" driver released by ATI. Again, if you're
>running Debian, you can find instructions here:
>http://xoomer.virgilio.it/flavio.stanchina/debian/fglrx-installer.html
>
>To find whether your card is supported, I'd suggest you try Knoppix
>(in case you don't know, it's a Linux live-cd, that is, put the
>Knoppix disc into the cd drive, reboot, and it'll load Linux from the
>cd without touching your hard disks. When finished, remove the cd,
>reboot and you'll be back to your existing operating system). It is
>generally believed to have the best hardware configuration support,
>so if it can't enable direct rendering with your card, no other Linux
>probably can (although I've seen one counterexample). If it can, you
>can probably copy its X configuration to your system.
>
>If this isn't enough to solve your problem, I'd recommend that you
>ask for help on the user support mailing list for your Linux
>distribution (for Debian, debian-user at lists.debian.org).
>
>Gerardo
>--=-lYxMdzLa1zV1K7FIqxLO
>Content-Type: text/plain; charset=us-ascii; name=XF86Config-4
>Content-Disposition: attachment; filename=XF86Config-4
>Content-Transfer-Encoding: quoted-printable
>
># XF86Config-4 (XFree86 X Window System server configuration file)
>#
># This file was generated by dexconf, the Debian X Configuration tool, 
usin=
>g
># values from the debconf database.
>#
># Edit this file with caution, and see the XF86Config-4 manual page.
># (Type "man XF86Config-4" at the shell prompt.)
>#
># This file is automatically updated on xserver-xfree86 package upgrades 
*o=
>nly*
># if it has not been modified since the last upgrade of the 
xserver-xfree86
># package.
>#
># If you have edited this file but would like it to be automatically 
update=
>d
># again, run the following commands as root:
>#
>#   cp /etc/X11/XF86Config-4 /etc/X11/XF86Config-4.custom
>#   md5sum /etc/X11/XF86Config-4 >/var/lib/xfree86/XF86Config-4.md5sum
>#   dpkg-reconfigure xserver-xfree86
>
>Section "Files"
>	FontPath	"unix/:7100"			# local font server
>	# if the local font server has problems, we can fall back on these
>	FontPath	"/usr/lib/X11/fonts/misc"
>#	FontPath	"/usr/lib/X11/fonts/cyrillic"
>	FontPath	"/usr/lib/X11/fonts/100dpi/:unscaled"
>	FontPath	"/usr/lib/X11/fonts/75dpi/:unscaled"
>	FontPath	"/usr/lib/X11/fonts/Type1"
>	FontPath	"/usr/lib/X11/fonts/CID"
>	FontPath	"/usr/lib/X11/fonts/Speedo"
>	FontPath	"/usr/lib/X11/fonts/100dpi"
>	FontPath	"/usr/lib/X11/fonts/75dpi"
>	FontPath	"/usr/share/fonts/truetype/ttf-bitstream-vera"
>	FontPath	"/usr/share/fonts/truetype/latex-xft-fonts"
>#	FontPath	"/var/lib/defoma/x-ttcidfont-conf.d/dirs/CID"
>#	FontPath	"/var/lib/defoma/x-ttcidfont-conf.d/dirs/TrueType"
>EndSection
>
>Section "Module"
>	Load	"GLcore"
>	Load	"bitmap"
>	Load	"dbe"
>	Load	"ddc"
>	Load	"dri"
>	Load	"extmod"
>	Load	"freetype"
>	Load	"glx"
>	Load	"int10"
>	Load	"record"
>	Load	"speedo"
>	Load	"type1"
>	Load	"vbe"
>EndSection
>
>Section "ServerFlags"
>	Option	"BlankTime"	"10"
>	Option	"StandbyTime"	"20"
>	Option	"SuspendTime"	"30"
>EndSection
>
>Section "InputDevice"
>	Identifier	"Generic Keyboard"
>	Driver		"keyboard"
>	Option		"CoreKeyboard"
>	Option		"XkbRules"	"xfree86"
>	Option		"XkbModel"	"pc104"
>	Option		"XkbLayout"	"us,it"
>EndSection
>
>Section "InputDevice"
>	Identifier	"Configured Mouse"
>	Driver		"mouse"
>	Option		"CorePointer"
>	Option		"Device"		"/dev/psaux"
>	Option		"Protocol"		"ImPS/2"
>	Option		"ZAxisMapping"		"4 5"
>EndSection
>Section "InputDevice"
>	Identifier	"Generic Mouse"
>	Driver		"mouse"
>	Option		"SendCoreEvents"	"true"
>	Option		"Device"		"/dev/input/mice"
>	Option		"Protocol"		"ImPS/2"
>	Option		"ZAxisMapping"		"4 5"
>EndSection
>
>#Section "InputDevice"
>#	Identifier	"Trackpoint"
>#	Driver 		"mouse"
>#	Option		"Device"		"/dev/input/mouse1"
>#	Option		"SendCoreEvents"	"true"
>#	Option		"Protocol"		"ImPS/2"
>#EndSection
>
>Section "Device"
>	Identifier	"ATI Technologies, Inc. Radeon Mobility M7 LW [Radeon Mobility 
=
>7500]"
>	Driver		"ati"
>#	Option		"UseFBDev"		"true"
>	Option		"AGPFastWrite"		"true"
>	Option		"AGPMode"		"4"
>#	Option		"DDCMode"		"true"
>#	Option		"MonitorLayout"		"LVDS, CRT"
>	Option		"CloneMode"		"1280x960"
>	Option		"CloneHSync"		"30-82"
>	Option		"CloneVRefresh"		"56-76"
>	Option		"EnablePageFlip"	"true"
>	Option		"PanelOff"		"true"
>EndSection
>
>Section "Monitor"
>	Identifier	"Generic Monitor"
>	HorizSync	30-60
>	VertRefresh	50-75
>	Option		"DPMS"
>EndSection
>
>Section "Screen"
>	Identifier	"Default Screen"
>	Device		"ATI Technologies, Inc. Radeon Mobility M7 LW [Radeon Mobility 
750=
>0]"
>	Monitor		"Generic Monitor"
>	DefaultDepth	24
>	SubSection "Display"
>		Depth		1
>		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
>	EndSubSection
>	SubSection "Display"
>		Depth		4
>		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
>	EndSubSection
>	SubSection "Display"
>		Depth		8
>		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
>	EndSubSection
>	SubSection "Display"
>		Depth		15
>		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
>	EndSubSection
>	SubSection "Display"
>		Depth		16
>		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
>	EndSubSection
>	SubSection "Display"
>		Depth		24
>		Modes		"1280x960" "1152x864" "1024x768" "800x600" "640x480"
>	EndSubSection
>EndSection
>
>Section "ServerLayout"
>	Identifier	"Default Layout"
>	Screen		"Default Screen"
>	InputDevice	"Generic Keyboard"
>	InputDevice	"Configured Mouse"
>	InputDevice	"Generic Mouse"
>#	InputDevice	"Trackpoint"
>EndSection
>
>Section "DRI"
>	Mode	0666
>EndSection
>
>
>--=-lYxMdzLa1zV1K7FIqxLO--
>
>
>
>--__--__--
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>End of Pw_forum Digest




From eyvaz_isaev at yahoo.com  Sun Jun 26 13:58:58 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 26 Jun 2005 04:58:58 -0700 (PDT)
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #668 - 2 msgs
In-Reply-To: <BAY107-F30DFC8ADB4AB55F9E9E27DDFEF0@phx.gbl>
Message-ID: <20050626115858.95444.qmail@web60314.mail.yahoo.com>

**************************************************************************
> omega( 1) =   1.154106 [THz] =   38.497100 [cm-1]
> omega( 2) =   1.154106 [THz] =   38.497100 [cm-1]
> omega( 3) =   1.154106 [THz] =   38.497100 [cm-1]
> omega( 4) =  33.423461 [THz] = 1114.894068 [cm-1]
> omega( 5) =  33.423461 [THz] = 1114.894068 [cm-1]
> omega( 6) =  33.423461 [THz] = 1114.894068 [cm-1]
>
**************************************************************************
> but as we know, the exact frequencies should at
> about 1055 and 1305 cm-1
> 
> I'm not sure whether pw.x+ph.x can get the LO/TO
> splitting, and the whether 
> this 38.497 cm-1 is TO mode?
> 
> I have change the cut of energy and the k-point
> sampling to 5*5*5, but the result is not change
much!

Hi, 

In order to get LO/TO splitting for the Gamma point
you should calculate the phonon spectrum for \Gamma-A
(or \Gamma-M) direction, in your particular case,
using matdyn.x. This means that you have to calculate
force constatns for a given q-points mesh, including
the \Gamma-point. 

By the way, this is explained in example6. See your
pw_examples directory.

Bests,
Eyvaz.



	
		
__________________________________ 
Do you Yahoo!? 
Yahoo! Mail - You care about security. So do we. 
http://promotions.yahoo.com/new_mail


From giannozz at nest.sns.it  Mon Jun 27 10:43:12 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 27 Jun 2005 10:43:12 +0200
Subject: [Pw_forum] LO/TO and ASR
In-Reply-To: <BAY107-F30DFC8ADB4AB55F9E9E27DDFEF0@phx.gbl>
References: <BAY107-F30DFC8ADB4AB55F9E9E27DDFEF0@phx.gbl>
Message-ID: <200506271043.13065.giannozz@nest.sns.it>

On Sunday 26 June 2005 10:27, sun jason wrote:

> I'm not sure whether pw.x+ph.x can get the LO/TO splitting

of course you can: specify "epsil=.true." for the q=0 calculation,
so that the dielectric tenso and effective charges are calculated;
use code "dynmat.x" to add the non-analytic term for q=>0, and 
to impose the Acoustic Sum Rule...

> and the  whether this 38.497 cm-1 is TO mode?

...so that you can clearly that this is the translation mode
(having zero frequency after ASR is imposed)

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From patricia at fcq.unc.edu.ar  Mon Jun 27 17:06:40 2005
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Mon, 27 Jun 2005 17:06:40
Subject: [Pw_forum] restart a NEB calculation
Message-ID: <3.0.1.32.20050627170640.0114e8d0@mail.fcq.unc.edu.ar>

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From aaron at chips.ncsu.edu  Mon Jun 27 21:06:16 2005
From: aaron at chips.ncsu.edu (aaron at chips.ncsu.edu)
Date: Mon, 27 Jun 2005 15:06:16 -0400 (EDT)
Subject: [Pw_forum] restart a NEB calculation
In-Reply-To: <3.0.1.32.20050627170640.0114e8d0@mail.fcq.unc.edu.ar>
Message-ID: <Pine.LNX.4.44.0506271457160.23287-100000@chips.ncsu.edu>

Hi Patricia,

Is it essential that the job is a restart?  If not I would suggest 
starting from scratch, specifying the initial, final and any known 
intermediate images.  


Aaron


 On Mon, 27 Jun 2005, Patricia Paredes wrote:

> Hi, I?m doing a NEB calculation. I want to restart a job with a
> different number of images. I used the path_int.sh, from wich I got the
> new images (actually I took one of the intermediates images from a
> previous run as the first one)
> 
> Then, i try to use the old input (the one with the fewer images),
> changing the number of CI and the name of the restart file, but I got an
> error
> 
> Could anyone be so kind to explain me how to restart a neb calculation with a different number of images??
> 
> Thanks!!
> 
> Patricia.
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> <bold><underline>Prof. Dr. Patricia Paredes Olivera
> 
> </underline></bold>Facultad de Ciencias Qu?micas
> 
> Universidad Nacional de C?rdoba
> 
> ph/fax: 054-0351-434-4972
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 




From patricia at fcq.unc.edu.ar  Mon Jun 27 17:22:54 2005
From: patricia at fcq.unc.edu.ar (Patricia Paredes)
Date: Mon, 27 Jun 2005 17:22:54
Subject: [Pw_forum] restart a NEB calculation
In-Reply-To: <Pine.LNX.4.44.0506271457160.23287-100000@chips.ncsu.edu>
References: <3.0.1.32.20050627170640.0114e8d0@mail.fcq.unc.edu.ar>
Message-ID: <3.0.1.32.20050627172254.0114e8d0@mail.fcq.unc.edu.ar>

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From sbraccia at sissa.it  Mon Jun 27 22:30:29 2005
From: sbraccia at sissa.it (sbraccia carlo)
Date: Mon, 27 Jun 2005 16:30:29 -0400
Subject: [Pw_forum] restart a NEB calculation
In-Reply-To: <3.0.1.32.20050627172254.0114e8d0@mail.fcq.unc.edu.ar>
References: <3.0.1.32.20050627170640.0114e8d0@mail.fcq.unc.edu.ar> <3.0.1.32.20050627172254.0114e8d0@mail.fcq.unc.edu.ar>
Message-ID: <42C061E5.7030804@sissa.it>

Dear Patricia,

to restart from a file generated by path_int.sh with a different number
of images you have only to modify the input file by setting the new
number of images. If you are using CI_scheme="manual" you have also to
change the climbing image. I also suggest you to change the prefix of
your job so that you don't use the old wfcs that correspond to totally
different images (this would slowdown the self-consistency).

Best,

carlo

Patricia Paredes wrote:
> I was wondering if I can save any computer time restarting instead of
> beginning again from scratch.
> Patricia
> A 03:06 PM 6/27/2005 -0400, ha escrito:
>>Hi Patricia,
>>
>>Is it essential that the job is a restart? If not I would suggest
>>starting from scratch, specifying the initial, final and any known
>>intermediate images.
>>
>>
>>Aaron
>>
>>
>> On Mon, 27 Jun 2005, Patricia Paredes wrote:
>>
>>> Hi, I?m doing a NEB calculation. I want to restart a job with a
>>> different number of images. I used the path_int.sh, from wich I got the
>>> new images (actually I took one of the intermediates images from a
>>> previous run as the first one)
>>>
>>> Then, i try to use the old input (the one with the fewer images),
>>> changing the number of CI and the name of the restart file, but I got an
>>> error
>>>
>>> Could anyone be so kind to explain me how to restart a neb
> calculation with a different number of images??
>>>
>>> Thanks!!
>>>
>>> Patricia.


From yjiang at asu.edu  Mon Jun 27 22:36:01 2005
From: yjiang at asu.edu (Yong Jiang)
Date: Mon, 27 Jun 2005 13:36:01 -0700 (MST)
Subject: [Pw_forum] re. Atomic_Positions
Message-ID: <1119904561.42c0633131dfd@webmail.asu.edu>

Dear All,

I am new to PWscf. The manual seems too simple to clerify everything. For 
example, I am very confused with Atomic_Positions, expecially the difference 
between {alat} and {crystal}.

To be specific, are the following two settings equivalent to generate the SAME 
fcc unit cell, EXCEPT that the total energy by setting 2 would be four times of

that by setting 1, i.e. Etot(2)=4*Etot(1)?
 
1.
&system
  ibrav=2, nat=  1
ATOMIC_POSITIONS
  Cu 0.00 0.00 0.00

2.
&system
  ibrav=1, nat=  4,
ATOMIC_POSITIONS {alat}
  Cu 0.00 0.00 0.00
  Cu 0.5 0.5 0.00 
  Cu 0.00 0.5 0.5
  Cu 0.5 0.00 0.5 

If we want express the same unit cell in ATOMIC_POSITIONS {crystal}, what would

it be? 

Thanks in advance for help

Yong 


From degironc at sissa.it  Tue Jun 28 09:26:03 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Tue, 28 Jun 2005 09:26:03 +0200
Subject: [Pw_forum] re. Atomic_Positions
References: <1119904561.42c0633131dfd@webmail.asu.edu>
Message-ID: <42C0FB8B.9040603@sissa.it>

Yong Jiang wrote:

>To be specific, are the following two settings equivalent to generate the SAME 
>fcc unit cell, EXCEPT that the total energy by setting 2 would be four times of
>
>that by setting 1, i.e. Etot(2)=4*Etot(1)?
> 
>1.
>&system
>  ibrav=2, nat=  1
>ATOMIC_POSITIONS
>  Cu 0.00 0.00 0.00
>
>2.
>&system
>  ibrav=1, nat=  4,
>ATOMIC_POSITIONS {alat}
>  Cu 0.00 0.00 0.00
>  Cu 0.5 0.5 0.00 
>  Cu 0.00 0.5 0.5
>  Cu 0.5 0.00 0.5 
>
YES

>
>If we want express the same unit cell in ATOMIC_POSITIONS {crystal}, what would
>
>it be? 
>
>  
>
both  setting should be identical only with
ATOMIC_POSITIONS {crystal}

However think of Cu in the hexagonal closed packed structure

ibrav = 4, celldm(1) = a, celldm(3) = c/a
ATOMIC_POSITIONS {alat}
Cu  0.0  +0.5/sqrt(3.0) 0.0
Cu  0.0  -0.5/sqrt(3.0) 0.5*c/a


I'm indicating the cartesian coordinates in unit of alat by formulas so that 
it is (perhaps) more clear what they are but the corresponding NUMBERS should be 
actually given.

The above setting is equivalent to the following one using crystal coordinates

ibrav = 4, celldm(1) = a, celldm(3) = c/a
ATOMIC_POSITIONS {crystal}
Cu   1.0/6.0   1.0/3.0   0.0
Cu  -1.0/6.0  -1.0/3.0   0.5

Hope this clarify the difference

Note that if you change c/a ratio the z coordinates of the first setting have to be modified
while the coordinates of the second setting remain unchanged.

best regards, stefano




From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Tue Jun 28 09:31:48 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Tue, 28 Jun 2005 09:31:48 +0200 (CEST)
Subject: [Pw_forum] re. Atomic_Positions
In-Reply-To: <1119904561.42c0633131dfd@webmail.asu.edu>
Message-ID: <Pine.LNX.4.44.0506280913530.28908-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 27 Jun 2005, Yong Jiang wrote:

YJ> Dear All,

dear yong,

YJ> I am new to PWscf. The manual seems too simple to clerify everything. For 

of course it cannot. feel free to contribute. usually beginners are best
at describing what they need to know in a way that they can understand, 
and many 'experts' have lost the feeling for what a beginner needs to 
know, so don't be afraid.

YJ> example, I am very confused with Atomic_Positions, expecially the difference 
YJ> between {alat} and {crystal}.

with alat you give _cartesian_ coordinates in units of alat _regardless_
of the crystal symmetry (ibrav). this has an advantage over regular 
cartesian coordinates (in angstrom or bohr) if you want to do a series
of runs while changing only the lattice constant (e.g. for determining
the optimal lattice constant).

with crystal you give fractional coordinates in units of 
the unit cell vectors.

YJ> 
YJ> To be specific, are the following two settings equivalent to generate the SAME 
YJ> fcc unit cell, EXCEPT that the total energy by setting 2 would be four times of
YJ> 
YJ> that by setting 1, i.e. Etot(2)=4*Etot(1)?
YJ>  
YJ> 1.
YJ> &system
YJ>   ibrav=2, nat=  1
YJ> ATOMIC_POSITIONS
YJ>   Cu 0.00 0.00 0.00
YJ> 
YJ> 2.
YJ> &system
YJ>   ibrav=1, nat=  4,
YJ> ATOMIC_POSITIONS {alat}
YJ>   Cu 0.00 0.00 0.00
YJ>   Cu 0.5 0.5 0.00 
YJ>   Cu 0.00 0.5 0.5
YJ>   Cu 0.5 0.00 0.5 

if i am not mistaken, the total energies should indeed differ by a 
factor of four, _provided_ you have an equivalent k-point sampling.

YJ> If we want express the same unit cell in ATOMIC_POSITIONS {crystal}, what would
YJ> it be? 

in the case of ibrav=1 (or ibrav=8), {alat} should be the same as 
{crystal} since the unit cell vectors are collinear with the 
cartesian coordinate axes.

the easiest way to check this is by actually trying it out.
since pw.x prints a summary of the coordinates at the beginning
of the job _always_ in cartesian coordinates in units of alat,
you should see the same or eqivalent coordinates there.

best regards,
	axel.

YJ> 
YJ> Thanks in advance for help
YJ> 
YJ> Yong 
YJ> _______________________________________________
YJ> Pw_forum mailing list
YJ> Pw_forum at pwscf.org
YJ> http://www.democritos.it/mailman/listinfo/pw_forum
YJ> 
YJ> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From mousumi at jncasr.ac.in  Tue Jun 28 10:08:51 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Tue, 28 Jun 2005 13:38:51 +0530 (IST)
Subject: [Pw_forum] Unedrstanding cohesive energy
Message-ID: <37067.202.41.111.151.1119946131.squirrel@202.41.111.151>

Dear All,


       While running pw.x for relaxation, I find that At the end of the
output file, "total energy" is printed along with "band energy
sum", "one-electron contribution", "hartree contribution", "xc
contribution", "ewald contribution", "  correction for metals ".

       But 2 times band energy(due to presence of 2 e per band) plus the
other terms does not give exactly the total energy value. Why is
so?
For example, for a single C atoms in a big box, as the output file shows-
================================================================
!    total energy              =   -10.71816942 ryd
     estimated scf accuracy    <     0.00000000 ryd

     band energy sum           =    -2.76868763 ryd
     one-electron contribution =   -12.12935309 ryd
     hartree contribution      =     6.49924911 ryd
     xc contribution           =    -2.81598725 ryd
     ewald contribution        =    -2.26983804 ryd
     correction for metals     =    -0.00224015 ryd
================================================================

       I actually want to understand the contribution of these terms to
the cohesive energy of the system. Can you please help me in this
regard?

        Thanks and regards,   mousumi.


From mousumi at jncasr.ac.in  Tue Jun 28 10:14:25 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Tue, 28 Jun 2005 13:44:25 +0530 (IST)
Subject: [Pw_forum] [Fwd: Unedrstanding cohesive energy]
Message-ID: <39323.202.41.111.151.1119946465.squirrel@202.41.111.151>

Dear All,

In addition to the last mail, I should have mentioned that-
      total energy is being obtained if we add other terms except "band
energy sum" i.e. total energy = "one-electron contribution" +
"hartree contribution" + "xc contribution" + "ewald contribution" +
"correction for metals ".
       Any help to understand this is appreciated.  regards. mousumi.
---------------------------- Original Message ----------------------------
Subject: Unedrstanding cohesive energy
From:    mousumi at jncasr.ac.in
Date:    Tue, June 28, 2005 1:38 pm
To:      pw_forum at pwscf.org
--------------------------------------------------------------------------

Dear All,


       While running pw.x for relaxation, I find that At the end of the
output file, "total energy" is printed along with "band energy
sum", "one-electron contribution", "hartree contribution", "xc
contribution", "ewald contribution", "  correction for metals ".

       But 2 times band energy(due to presence of 2 e per band) plus the
other terms does not give exactly the total energy value. Why is
so?
For example, for a single C atoms in a big box, as the output file shows-
================================================================
!    total energy              =   -10.71816942 ryd
     estimated scf accuracy    <     0.00000000 ryd

     band energy sum           =    -2.76868763 ryd
     one-electron contribution =   -12.12935309 ryd
     hartree contribution      =     6.49924911 ryd
     xc contribution           =    -2.81598725 ryd
     ewald contribution        =    -2.26983804 ryd
     correction for metals     =    -0.00224015 ryd
================================================================

       I actually want to understand the contribution of these terms to
the cohesive energy of the system. Can you please help me in this
regard?

        Thanks and regards,   mousumi.




From giannozz at nest.sns.it  Tue Jun 28 11:59:00 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 28 Jun 2005 11:59:00 +0200
Subject: [Pw_forum] [Fwd: Unedrstanding cohesive energy]
In-Reply-To: <39323.202.41.111.151.1119946465.squirrel@202.41.111.151>
References: <39323.202.41.111.151.1119946465.squirrel@202.41.111.151>
Message-ID: <200506281159.00206.giannozz@nest.sns.it>

On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:

> [...] total energy is being obtained if we add other terms except
> "band energy sum" i.e. total energy = "one-electron contribution" +
> "hartree contribution" + "xc contribution" + "ewald contribution" +
> "correction for metals ".
>        Any help to understand this is appreciated.  regards. mousumi.

For the definiiton of the various terms, see
  http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
and
  http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From leoant21 at hotmail.com  Tue Jun 28 15:11:54 2005
From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=)
Date: Tue, 28 Jun 2005 13:11:54 +0000
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #673 - 6 msgs
In-Reply-To: <20050628053626.12438.80181.Mailman@democritos.sissa.it>
Message-ID: <BAY9-F142DCC8C1913595EBFF43CD1E10@phx.gbl>


>Dear All,
>
>I am new to PWscf. The manual seems too simple to clerify everything. For
>example, I am very confused with Atomic_Positions, expecially the 
difference
>between {alat} and {crystal}.
  I think the difference between 'alat' and 'crystal' lies in that they are 
in different coordinate: 'alat' is in cartesian coordition, while 'crystal' 
in crystal coordination. Furthr more, the data discribing one atom in 
'alat' manner are "in units of alat". For instance, in a hexagonal lattice, 
every data should be divided by a.

>To be specific, are the following two settings equivalent to generate the 
SAME
>fcc unit cell, EXCEPT that the total energy by setting 2 would be four 
times of
>
>that by setting 1, i.e. Etot(2)=4*Etot(1)?
>
>1.
>&system
>   ibrav=2, nat=  1
>ATOMIC_POSITIONS
>   Cu 0.00 0.00 0.00
>
>2.
>&system
>   ibrav=1, nat=  4,
>ATOMIC_POSITIONS {alat}
>   Cu 0.00 0.00 0.00
>   Cu 0.5 0.5 0.00
>   Cu 0.00 0.5 0.5
>   Cu 0.5 0.00 0.5

I didn't analyse you input, but I think XCrySDen is helpful when you try to 
constructe a realistic crystal structure, you can try and analyse the 
structure displayed in XCrySDen, then you will get all...
>If we want express the same unit cell in ATOMIC_POSITIONS {crystal}, what 
would
>
>it be?

There are many third part package/software can be used in getting the atom 
structure, say, PCW, Mercury, and so on. By using their build-in function 
you can get atom position expressed in 'crystal' manner-which can be used 
directly in the PWgui/PWSCF. btw, in some software crystal coordinates are 
called fractional coord, or FRAC coor.
>Thanks in advance for help
>
>Yong
>
>
>--__--__--
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>End of Pw_forum Digest

_________________________________________________________________
??????????????? MSN Hotmail?  http://www.hotmail.com  



From leoant21 at hotmail.com  Tue Jun 28 15:23:30 2005
From: leoant21 at hotmail.com (=?gb2312?B?1cUguumx8g==?=)
Date: Tue, 28 Jun 2005 13:23:30 +0000
Subject: [Pw_forum] Question on phonon calculation.
Message-ID: <BAY9-F168983EE3E7F941B2FA727D1E10@phx.gbl>

Dear all:
  Now I am calculating the phonon structure of MgB2, and I have 3 
questions:
  1. How can one get the dispersion curves of all phonons, since we 
calculate the omegas (k)point by point? You see, when we calculate the band 
structure, we can use band.x and plotband.x, is there anything similar when 
we deal with phonon or do I have to extract omegas for several specific k 
points and get them ploted?
  2. How can we get the phonon DOS? Obviously due to the same reason as 
above, we do calculation point by point and is there any file which include 
all our results which can be used to use?
  3. How to interpret the Dynamical Matrix file and how to use it?
Best Regards
Hongbin Zhang

_________________________________________________________________
?????????????? MSN Messenger:  http://messenger.msn.com/cn  



From degironc at sissa.it  Tue Jun 28 15:48:35 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Tue, 28 Jun 2005 15:48:35 +0200
Subject: [Pw_forum] Question on phonon calculation.
References: <BAY9-F168983EE3E7F941B2FA727D1E10@phx.gbl>
Message-ID: <42C15533.5060405@sissa.it>

please study carefully example06 where the calculation you are
asking about is performed for zincblende AlAs .
These and other technical issues are also discussed in Rev.Mod.Phys. 73,
515 (2001)

best regards, stefano

? ?? wrote:

> Dear all:
> Now I am calculating the phonon structure of MgB2, and I have 3
> questions:
> 1. How can one get the dispersion curves of all phonons, since we
> calculate the omegas (k)point by point? You see, when we calculate the
> band structure, we can use band.x and plotband.x, is there anything
> similar when we deal with phonon or do I have to extract omegas for
> several specific k points and get them ploted?
> 2. How can we get the phonon DOS? Obviously due to the same reason as
> above, we do calculation point by point and is there any file which
> include all our results which can be used to use?
> 3. How to interpret the Dynamical Matrix file and how to use it?
> Best Regards
> Hongbin Zhang
>
> _________________________________________________________________
> ?????????????? MSN Messenger: http://messenger.msn.com/cn
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum







From jasonsun98 at hotmail.com  Tue Jun 28 17:40:59 2005
From: jasonsun98 at hotmail.com (sun jason)
Date: Tue, 28 Jun 2005 15:40:59 +0000
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #673 - 6 msgs
In-Reply-To: <20050628053626.12438.80181.Mailman@democritos.sissa.it>
Message-ID: <BAY107-F1902D547879285B03E91AFDFE10@phx.gbl>

dear all,

how to write the input file for dynmat.x?
I've got the dielectric tensor and effective charge but I don't know how to 
use dynmat.x

and if I want to perform a cell optimization before calculate total energy 
and other properties. what's wrong with my input file?
=====================================================
 &CONTROL
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/sunjian/tmp/' ,
                  pseudo_dir = '/home/sunjian/espresso-2.1.3/pseudo/' ,
                      prefix = 'bn' ,
 /
 &SYSTEM
                       ibrav = 2,
                           A = 3.616 ,
                           B = 3.616 ,
                           C = 3.616 ,
                       cosAB = 90 ,
                       cosAC = 90 ,
                       cosBC = 90 ,
                         nat = 2,
                        ntyp = 2,
                     ecutwfc = 40.0 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-9 ,
                 mixing_beta = 0.7 ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
    B   10.81100  B.pz-vbc.UPF 
    N   14.00674  N.pz-vbc.UPF 
ATOMIC_POSITIONS crystal 
    B      0.000000000    0.000000000    0.000000000    
    N      0.250000000    0.250000000    0.250000000    
K_POINTS automatic 
  4 4 4   1 1 1 
===============================================================

would you please give me a model of the input file for crystal cell 
relaxition?

thank you very much!



==============================================
Jian Sun 
Physics Dept. of Nanjing University 
National Lab. of Solid State Microstructures 
22 Hankou Road, Gulou District 
Nanjing, Jiangsu Province 
210093 
China
==============================================




>From: pw_forum-request at pwscf.org
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Pw_forum digest, Vol 1 #673 - 6 msgs
>Date: Tue, 28 Jun 2005 07:36:26 +0200
>
>Send Pw_forum mailing list submissions to
>	pw_forum at pwscf.org
>
>To subscribe or unsubscribe via the World Wide Web, visit
>	http://www.democritos.it/mailman/listinfo/pw_forum
>or, via email, send a message with subject or body 'help' to
>	pw_forum-request at pwscf.org
>
>You can reach the person managing the list at
>	pw_forum-admin at pwscf.org
>
>When replying, please edit your Subject line so it is more specific
>than "Re: Contents of Pw_forum digest..."
>
>
>Today's Topics:
>
>    1. Re: LO/TO and ASR (Paolo Giannozzi)
>    2. restart a NEB calculation (Patricia Paredes)
>    3. Re: restart a NEB calculation (aaron at chips.ncsu.edu)
>    4. Re: restart a NEB calculation (Patricia Paredes)
>    5. Re: restart a NEB calculation (sbraccia carlo)
>    6. re. Atomic_Positions (Yong Jiang)
>
>--__--__--
>
>Message: 1
>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Organization: Scuola Normale Superiore di Pisa
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] LO/TO and ASR
>Date: Mon, 27 Jun 2005 10:43:12 +0200
>Reply-To: pw_forum at pwscf.org
>
>On Sunday 26 June 2005 10:27, sun jason wrote:
>
> > I'm not sure whether pw.x+ph.x can get the LO/TO splitting
>
>of course you can: specify "epsil=.true." for the q=0 calculation,
>so that the dielectric tenso and effective charges are calculated;
>use code "dynmat.x" to add the non-analytic term for q=>0, and
>to impose the Acoustic Sum Rule...
>
> > and the  whether this 38.497 cm-1 is TO mode?
>
>...so that you can clearly that this is the translation mode
>(having zero frequency after ASR is imposed)
>
>--
>Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
>Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
>Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>
>--__--__--
>
>Message: 2
>Date: Mon, 27 Jun 2005 17:06:40
>To: pw_forum at pwscf.org
>From: Patricia Paredes <patricia at fcq.unc.edu.ar>
>Subject: [Pw_forum] restart a NEB calculation
>Reply-To: pw_forum at pwscf.org
>
>Hi, I=B4m doing a NEB calculation. I want to restart a job with a 
different=
>  number of images. I used the path_int.sh, from wich I got the new 
images=
>  (actually I took one of the intermediates images from a previous run as 
the=
>  first one)
>
>Then, i try to use the old input (the one with the fewer images), 
changing=
>  the number of CI and the name of the restart file, but I got an error
>
>Could anyone be so kind to explain me how to restart a neb calculation 
with=
>  a different number of images??
>
>Thanks!!
>
>Patricia.
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
><bold><underline>Prof. Dr. Patricia Paredes Olivera
>
></underline></bold>Facultad de Ciencias Qu=EDmicas
>
>Universidad Nacional de C=F3rdoba
>
>ph/fax: 054-0351-434-4972
>
>--__--__--
>
>Message: 3
>Date: Mon, 27 Jun 2005 15:06:16 -0400 (EDT)
>From: aaron at chips.ncsu.edu
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] restart a NEB calculation
>Reply-To: pw_forum at pwscf.org
>
>Hi Patricia,
>
>Is it essential that the job is a restart?  If not I would suggest
>starting from scratch, specifying the initial, final and any known
>intermediate images.
>
>
>Aaron
>
>
>  On Mon, 27 Jun 2005, Patricia Paredes wrote:
>
> > Hi, I?m doing a NEB calculation. I want to restart a job with a
> > different number of images. I used the path_int.sh, from wich I got the
> > new images (actually I took one of the intermediates images from a
> > previous run as the first one)
> >
> > Then, i try to use the old input (the one with the fewer images),
> > changing the number of CI and the name of the restart file, but I got 
an
> > error
> >
> > Could anyone be so kind to explain me how to restart a neb calculation 
with a different number of images??
> >
> > Thanks!!
> >
> > Patricia.
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > <bold><underline>Prof. Dr. Patricia Paredes Olivera
> >
> > </underline></bold>Facultad de Ciencias Qu?micas
> >
> > Universidad Nacional de C?rdoba
> >
> > ph/fax: 054-0351-434-4972
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
>--__--__--
>
>Message: 4
>Date: Mon, 27 Jun 2005 17:22:54
>To: pw_forum at pwscf.org
>From: Patricia Paredes <patricia at fcq.unc.edu.ar>
>Subject: Re: [Pw_forum] restart a NEB calculation
>Reply-To: pw_forum at pwscf.org
>
>I was wondering if I can save any computer time restarting instead of=
>  beginning again from scratch.
>
>Patricia
>
>A 03:06 PM 6/27/2005 -0400, ha escrito:
>
> >Hi Patricia,
>
> >
>
> >Is it essential that the job is a restart?  If not I would suggest=20
>
> >starting from scratch, specifying the initial, final and any known=20
>
> >intermediate images. =20
>
> >
>
> >
>
> >Aaron
>
> >
>
> >
>
> > On Mon, 27 Jun 2005, Patricia Paredes wrote:
>
> >
>
> >> Hi, I=B4m doing a NEB calculation. I want to restart a job with a
>
> >> different number of images. I used the path_int.sh, from wich I got 
the
>
> >> new images (actually I took one of the intermediates images from a
>
> >> previous run as the first one)
>
> >>=20
>
> >> Then, i try to use the old input (the one with the fewer images),
>
> >> changing the number of CI and the name of the restart file, but I got 
an
>
> >> error
>
> >>=20
>
> >> Could anyone be so kind to explain me how to restart a neb 
calculation=
>  with a different number of images??
>
> >>=20
>
> >> Thanks!!
>
> >>=20
>
> >> Patricia.
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >> <<bold><<underline>Prof. Dr. Patricia Paredes Olivera
>
> >>=20
>
> >> <</underline><</bold>Facultad de Ciencias Qu=EDmicas
>
> >>=20
>
> >> Universidad Nacional de C=F3rdoba
>
> >>=20
>
> >> ph/fax: 054-0351-434-4972
>
> >> _______________________________________________
>
> >> Pw_forum mailing list
>
> >> Pw_forum at pwscf.org
>
> >> http://www.democritos.it/mailman/listinfo/pw_forum
>
> >>=20
>
> >
>
> >
>
> >_______________________________________________
>
> >Pw_forum mailing list
>
> >Pw_forum at pwscf.org
>
> >http://www.democritos.it/mailman/listinfo/pw_forum
>
> >
>
><bold><underline>Prof. Dr. Patricia Paredes Olivera
>
></underline></bold>Facultad de Ciencias Qu=EDmicas
>
>Universidad Nacional de C=F3rdoba
>
>ph/fax: 054-0351-434-4972
>
>--__--__--
>
>Message: 5
>Date: Mon, 27 Jun 2005 16:30:29 -0400
>From: sbraccia carlo <sbraccia at sissa.it>
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] restart a NEB calculation
>Reply-To: pw_forum at pwscf.org
>
>Dear Patricia,
>
>to restart from a file generated by path_int.sh with a different number
>of images you have only to modify the input file by setting the new
>number of images. If you are using CI_scheme="manual" you have also to
>change the climbing image. I also suggest you to change the prefix of
>your job so that you don't use the old wfcs that correspond to totally
>different images (this would slowdown the self-consistency).
>
>Best,
>
>carlo
>
>Patricia Paredes wrote:
> > I was wondering if I can save any computer time restarting instead of
> > beginning again from scratch.
> > Patricia
> > A 03:06 PM 6/27/2005 -0400, ha escrito:
> >>Hi Patricia,
> >>
> >>Is it essential that the job is a restart? If not I would suggest
> >>starting from scratch, specifying the initial, final and any known
> >>intermediate images.
> >>
> >>
> >>Aaron
> >>
> >>
> >> On Mon, 27 Jun 2005, Patricia Paredes wrote:
> >>
> >>> Hi, I?m doing a NEB calculation. I want to restart a job with a
> >>> different number of images. I used the path_int.sh, from wich I got 
the
> >>> new images (actually I took one of the intermediates images from a
> >>> previous run as the first one)
> >>>
> >>> Then, i try to use the old input (the one with the fewer images),
> >>> changing the number of CI and the name of the restart file, but I got 
an
> >>> error
> >>>
> >>> Could anyone be so kind to explain me how to restart a neb
> > calculation with a different number of images??
> >>>
> >>> Thanks!!
> >>>
> >>> Patricia.
>
>--__--__--
>
>Message: 6
>Date: Mon, 27 Jun 2005 13:36:01 -0700 (MST)
>From: Yong Jiang <yjiang at asu.edu>
>To: pw_forum at pwscf.org
>Subject: [Pw_forum] re. Atomic_Positions
>Reply-To: pw_forum at pwscf.org
>
>Dear All,
>
>I am new to PWscf. The manual seems too simple to clerify everything. For
>example, I am very confused with Atomic_Positions, expecially the 
difference
>between {alat} and {crystal}.
>
>To be specific, are the following two settings equivalent to generate the 
SAME
>fcc unit cell, EXCEPT that the total energy by setting 2 would be four 
times of
>
>that by setting 1, i.e. Etot(2)=4*Etot(1)?
>
>1.
>&system
>   ibrav=2, nat=  1
>ATOMIC_POSITIONS
>   Cu 0.00 0.00 0.00
>
>2.
>&system
>   ibrav=1, nat=  4,
>ATOMIC_POSITIONS {alat}
>   Cu 0.00 0.00 0.00
>   Cu 0.5 0.5 0.00
>   Cu 0.00 0.5 0.5
>   Cu 0.5 0.00 0.5
>
>If we want express the same unit cell in ATOMIC_POSITIONS {crystal}, what 
would
>
>it be?
>
>Thanks in advance for help
>
>Yong
>
>
>--__--__--
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>End of Pw_forum Diges




From giannozz at nest.sns.it  Tue Jun 28 18:00:00 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 28 Jun 2005 18:00:00 +0200
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #673 - 6 msgs
In-Reply-To: <BAY107-F1902D547879285B03E91AFDFE10@phx.gbl>
References: <BAY107-F1902D547879285B03E91AFDFE10@phx.gbl>
Message-ID: <200506281800.00630.giannozz@nest.sns.it>

On Tuesday 28 June 2005 17:40, sun jason wrote:

> how to write the input file for dynmat.x?

you don't have to write anything: program "ph.x" writes the
dynamical matrix into the file specified in variable "fildyn". See
example09 and the header of file pwtools/dynmat.f90:

!
!  read a dynamical matrix at q=0 , diagonalise it, calculate IR
!  and Raman cross sections (if Z* and Raman tensor available) 
!
!  Input data (namelist "input")
!
!  fildyn  character input file containing the dynamical matrix
!                    (default: fildyn='matdyn')
!  q(3)      real    calculate LO modes (add nonanalytic terms) along
!                    the direction q (default: q=(0,0,0) )
!  amass(nt) real    mass for atom type nt, a.u.
!                    (default: amass is read from file fildyn)
!  asr     logical   impose Acoustic Sum Rule (default:asr=.true.)
!  filout  character output file containing frequencies and modes
!                    (default: filout='dynmat.out')
!  filmol  character as above, in a format suitable for 'molden'
!                    (default: filmol='molden.out') 

> what's wrong with my input file?

what error message are you getting? in any event, you will get zero
forces and thus no optimization, for symmetry reasons, in a zincblende
lattice. The following is for sure wrong:

>                        cosAB = 90 ,
>                        cosAC = 90 ,
>                        cosBC = 90 ,

cosAB = "cosine of the angle between axis A and B" and so forth

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Tue Jun 28 18:12:30 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Tue, 28 Jun 2005 18:12:30 +0200
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #673 - 6 msgs
In-Reply-To: <200506281800.00630.giannozz@nest.sns.it>
References: <BAY107-F1902D547879285B03E91AFDFE10@phx.gbl> <200506281800.00630.giannozz@nest.sns.it>
Message-ID: <200506281812.30286.giannozz@nest.sns.it>

On Tuesday 28 June 2005 18:00, Paolo Giannozzi wrote:

> The following is for sure wrong:
> >                        cosAB = 90 ,
> >                        cosAC = 90 ,
> >                        cosBC = 90 ,

and irrelevant, since in cubic lattices these variables are not used

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From mousumi at jncasr.ac.in  Tue Jun 28 19:03:54 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Tue, 28 Jun 2005 22:33:54 +0530 (IST)
Subject: [Pw_forum] Unedrstanding total energy and cohesive energy
In-Reply-To: <200506281159.00206.giannozz@nest.sns.it>
References: <39323.202.41.111.151.1119946465.squirrel@202.41.111.151>
    <200506281159.00206.giannozz@nest.sns.it>
Message-ID: <46474.202.41.111.151.1119978234.squirrel@202.41.111.151>

Dear Sir,

       I have gone through the following pages to see what you mean by
"one electron contribution" etc terms.

       But still my doubts are not cleared. Why total energy is not equal
to sum of those terms?

       I would like to know (1) from where can I find the details of all
these terms and their explanations and (2) how each of them will
contribute to the cohesive energy of a system?

       Best regards,   mousumi.


> On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
>
>> [...] total energy is being obtained if we add other terms except
>> "band energy sum" i.e. total energy = "one-electron contribution" +
>> "hartree contribution" + "xc contribution" + "ewald contribution" +
>> "correction for metals ".
>>        Any help to understand this is appreciated.  regards. mousumi.
>
> For the definiiton of the various terms, see
>   http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> and
>   http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
>
> Paolo
>
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



From emenendez at macul.ciencias.uchile.cl  Tue Jun 28 23:23:12 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Tue, 28 Jun 2005 17:23:12 -0400 (CLT)
Subject: [Pw_forum] B3LYP calculation
Message-ID: <Pine.LNX.4.58.0506281720400.7759@macul.ciencias.uchile.cl>

Hello,
I would like to know if it is possible to use the B3LYP functional with
ESPRESSO, and if B3LYP has been tested  for solid state calculation
(metallic).
Thanks

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
?u?oa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/


From marzari at MIT.EDU  Wed Jun 29 01:26:57 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Tue, 28 Jun 2005 19:26:57 -0400
Subject: [Pw_forum] B3LYP calculation
In-Reply-To: <Pine.LNX.4.58.0506281720400.7759@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0506281720400.7759@macul.ciencias.uchile.cl>
Message-ID: <42C1DCC1.9060505@mit.edu>


Dear Eduardo,


I'm not sure about the first part. For the second part, I believe that
the way to go in order to combine the good things of hybrid functionals
for molecules, with the good things of LDA/GGA for extended systems, is
to use the HSE functional of Gustavo Scuseria. I do not think it is
implemented anywhere apart from one of the development versions
of Gaussian03, but it's probably the best balanced functional
available.


			nicola


Eduardo Ariel Menendez P wrote:

> Hello,
> I would like to know if it is possible to use the B3LYP functional with
> ESPRESSO, and if B3LYP has been tested  for solid state calculation
> (metallic).
> Thanks
> 
> Eduardo A. Menendez Proupin
> Department of Physics
> Faculty of Science
> University of Chile
> Las Palmeras 3425
> ?u?oa, Santiago
> Chile
> Phone: 56+2+678 74 11
> http://fisica.ciencias.uchile.cl/~emenendez/
> _______________________________________________
> 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 617.2586534  marzari at mit.edu  http://nnn.mit.edu


From yjiang at asu.edu  Wed Jun 29 01:35:39 2005
From: yjiang at asu.edu (Yong Jiang)
Date: Tue, 28 Jun 2005 16:35:39 -0700 (MST)
Subject: [Pw_forum] Re: Segmentation fault with Setting 2 --- follow-up of Re.
 ATOMIC_POSITIONS
In-Reply-To: <1119904561.42c0633131dfd@webmail.asu.edu>
References: <1119904561.42c0633131dfd@webmail.asu.edu>
Message-ID: <1120001739.42c1decb46367@webmail.asu.edu>

Dear All,

Thanks Dr. Axel Kohlmeyer and Dr. Stefano de Gironcoli very much for their 
reply to my last question re. Atomic_Positions. 

Here is a problem coming out with these two settings when I was doing phonon 
clac of FCC pure Ni.
 1.
 &system
   ibrav=2, nat=  1
 ATOMIC_POSITIONS
   Ni 0.00 0.00 0.00
 
 2.
 &system
   ibrav=1, nat=  4,
 ATOMIC_POSITIONS {alat}
   Ni 0.00 0.00 0.00
   Ni 0.5 0.5 0.00 
   Ni 0.00 0.5 0.5
   Ni 0.5 0.00 0.5 

During phonon calc at G and K vector (by following example02), I used Setting 1 
and got reasonable vibrational frequencies. However, a similar calc using 
Setting 2 failed. The code always stops with error "Segmentation fault". 

To be more clear, I am attaching the input script, running error message and 
some parts of output files (Ni.scf.out and Ni.phG.out) for your reference. 
Could somebody kindly take a few minutes to exam this case and help me out from 
the error? Thanks a lot! 

BTW, I use the serial code of PWscf. 

Best,
Yong


**********************
[hzhwc8 at linux1 example02]$  more test_RUN_atGnK
#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname

# check whether ECHO has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
                                                                                
# set the needed environment variables
. ../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Ni.pbe-nd-rrkjus.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO
$ECHO "  checking that needed directories and files exist...\c"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO "  running ph.x as: $PH_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

# self-consistent calculation for Ni with US-PP
cat > Ni.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    tprnfor = .true.
    prefix='Ni',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav=1, celldm(1) =6.6518, nat=  4, ntyp= 1,
    nspin=2,
    starting_magnetization(1)=0.5,
    degauss=0.03,
    smearing='mp',
    occupations='smearing',
    ecutwfc =25.0
    ecutrho =400.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Ni  58.6934  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {alat}
 Ni 0.00 0.00 0.00 
 Ni 0.5 .5 0
 Ni 0 .5 0.5
 Ni 0.5 0 0.5
K_POINTS AUTOMATIC
2 2 2 0 0 0
EOF
$ECHO "  running the scf calculation for Ni...\c"
$PW_COMMAND < Ni.scf.in > Ni.scf.out
$ECHO " done"

# phonon calculation at Gamma
cat > Ni.phG.in << EOF
phonons of Ni at Gamma
 &inputph
  tr2_ph=1.0d-12,
  prefix='Ni',
  amass(1)=58.6934,
  outdir='$TMP_DIR/',
  fildyn='Ni.dynG',
 /
0.0 0.0 0.0
EOF
$ECHO "  running the phonon calculation at Gamma...\c"
$PH_COMMAND < Ni.phG.in > Ni.phG.out
$ECHO " done"

# non self-consistent calculation for phonon at K of Ni with US-PP
cat > Ni.nscf_K.in << EOF
 &control
    calculation='phonon'
    restart_mode='from_scratch',
    tprnfor = .true.
    prefix='Ni',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  1, celldm(1) =6.6518, nat=  4, ntyp= 1,
    nspin=2,
    starting_magnetization(1)=0.5,
    degauss=0.03,
    smearing='mp',
    occupations='smearing',
    ecutwfc =25.0
    ecutrho =400.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
 &phonon
    xqq(1) = .75, xqq(2) = .75, xqq(3) = 0
 /
ATOMIC_SPECIES
 Ni  58.6934  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {alat}
 Ni 0.00 0.00 0.00
 Ni 0.5 .5 0
 Ni 0 .5 0.5
 Ni 0.5 0 0.5
K_POINTS AUTOMATIC
2 2 2 0 0 0
EOF
$ECHO "  running the non-scf calculation for phonon at K of Ni...\c"
$PW_COMMAND < Ni.nscf_K.in > Ni.nscf_K.out
$ECHO " done"

# phonon calculation at K
cat > Ni.phK.in << EOF
phonons of Ni at K
 &inputph
  tr2_ph=1.0d-12,
  prefix='Ni',
  amass(1)=58.6934,
  fildyn='NiK.dyn',
  outdir='$TMP_DIR/'
 /
.75 .75 0
EOF
$ECHO "  running the phonon calculation at K...\c"
$PH_COMMAND < Ni.phK.in > Ni.phK.out
$ECHO " done"


********************** (RUNNING ERROR MESSAGE)

  running pw.x as:  /home/hzhwc8/PWscf/espresso-2.1.3/bin/pw.x 
  running ph.x as:  /home/hzhwc8/PWscf/espresso-2.1.3/bin/ph.x 

  cleaning /home/hzhwc8/PWscf/tmp... done
  running the scf calculation for Ni... done
  running the phonon calculation at Gamma..../test_RUN_atGnK: line 88:  7992 
Segmentation fault      $PH_COMMAND <Ni.phG.in >Ni.phG.out
 done
  running the non-scf calculation for phonon at K of Ni... done
  running the phonon calculation at K...forrtl: severe (24): end-of-file during 
read, unit 99, file /home/hzhwc8/PWscf/tmp/recover
Image              PC        Routine            Line        Source             
ph.x               08585C80  Unknown               Unknown  Unknown
ph.x               085854E4  Unknown               Unknown  Unknown
ph.x               0854DD91  Unknown               Unknown  Unknown

**********************
[hzhwc8 at linux1 results]$ more Ni.phG.out
     ...
     Atomic displacements:
     There are   4 irreducible representations

     Representation     1      3 modes - To be done
     Representation     2      3 modes - To be done
     Representation     3      3 modes - To be done
     Representation     4      3 modes - To be done
     PHONON       :  1m47.01s CPU time

     Alpha used in Ewald sum =   2.8000
     Representation #  1 modes #   1  2  3

     Self-consistent Calculation
     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  3: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time :   142.4 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.164E-05
      (ENDS HERE FOR WHAT REASON ?!)

[hzhwc8 at linux1 results]$ more Ni.scf.out
     ...

     the Fermi energy is    14.7679 ev
!    total energy              =  -343.53169412 ryd
     estimated scf accuracy    <        3.9E-10 ryd

     band energy sum           =    36.07464219 ryd
     one-electron contribution =    -9.08238802 ryd
     hartree contribution      =    62.01012182 ryd
     xc contribution           =  -120.75407837 ryd
     ewald contribution        =  -275.70655005 ryd
     correction for metals     =     0.00120050 ryd

     total magnetization       =     1.90 Bohr mag/cell
     absolute magnetization    =     2.20 Bohr mag/cell

     convergence has been achieved
  
     Forces acting on atoms (Ry/au):
     atom   1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   4 type  1   force =     0.00000000    0.00000000    0.00000000
     Total force =     0.000000     Total SCF correction =     0.000000
     Writing file        Ni.save for program phonon
     PWSCF        :  1m35.34s CPU time
     ...  



Quoting Yong Jiang <yjiang at asu.edu>:

> Dear All,
> 
> I am new to PWscf. The manual seems too simple to clerify everything.
> For 
> example, I am very confused with Atomic_Positions, expecially the
> difference 
> between {alat} and {crystal}.
> 
> To be specific, are the following two settings equivalent to generate
> the SAME 
> fcc unit cell, EXCEPT that the total energy by setting 2 would be four
> times of
> 
> that by setting 1, i.e. Etot(2)=4*Etot(1)?
>  
> 1.
> &system
>   ibrav=2, nat=  1
> ATOMIC_POSITIONS
>   Cu 0.00 0.00 0.00
> 
> 2.
> &system
>   ibrav=1, nat=  4,
> ATOMIC_POSITIONS {alat}
>   Cu 0.00 0.00 0.00
>   Cu 0.5 0.5 0.00 
>   Cu 0.00 0.5 0.5
>   Cu 0.5 0.00 0.5 
> 
> If we want express the same unit cell in ATOMIC_POSITIONS {crystal},
> what would
> 
> it be? 
> 
> Thanks in advance for help
> 
> Yong 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



From degironc at sissa.it  Wed Jun 29 09:52:16 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 29 Jun 2005 09:52:16 +0200
Subject: [Pw_forum] B3LYP calculation
References: <Pine.LNX.4.58.0506281720400.7759@macul.ciencias.uchile.cl>
Message-ID: <42C25330.6050304@sissa.it>

Eduardo Ariel Menendez P wrote:

>Hello,
>I would like to know if it is possible to use the B3LYP functional with
>ESPRESSO, 
>
presently not,
we are working on the possibility of using this and related functionals

stefano




From zjspam at gmail.com  Wed Jun 29 11:21:48 2005
From: zjspam at gmail.com (Jian ZHOU)
Date: Wed, 29 Jun 2005 17:21:48 +0800
Subject: [Pw_forum] about parallel calculation under opteron linux cluster with mpich
Message-ID: <8d38992a05062902214c8c1780@mail.gmail.com>

Dear all,

I download the last version 2.1.4 of pwscf, and compile with the
following the make.sys:

# make.sys.  Generated from make.sys.in by configure.
CC             = mpicc
CCFLAGS        = -tp k8-64 -fast -r8 $(DFLAGS) $(IFLAGS)
# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         =  -D__LINUX64 -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW
FDFLAGS        = $(DFLAGS)
IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH
CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
F77            = mpif77
F90            = mpif90
FFLAGS         = -fast -r8 -tp k8-64 $(IFLAGS)
F77FLAGS       = $(FFLAGS)
F90FLAGS       = $(FFLAGS) $(FDFLAGS)
F77FLAGS_NOOPT = -O0
LD             = mpif90
LDFLAGS        =  $(LIBOBJS) $(LIBS)
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
# LIBS must contain the location of all needed external libraries
LIBS           =  -llapack  -lblas
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          =
AR             = ar
ARFLAGS        = ruv
RANLIB         = echo


For the serial version(replace the mpif90 to pgf90), it works well.
However, when I use this parallel version, it only created one thread
even if I told it to run with 2 thread.

I am using a pgi compiler(version 5.2) and mpich under an amd opteron cluster. 

When I use defaut make.sys file created by ./configure script, it
shows a "Segmentation fault" error. So, I make some changes in the
make.sys.

Does anybody have run the parallel pwscf under opteron linux cluster with mpich?

Thank you in advance.

Best wishes,

Jian


From g.ballabio at cineca.it  Wed Jun 29 11:30:14 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Wed, 29 Jun 2005 11:30:14 +0200 (MEST)
Subject: [Pw_forum] about parallel calculation under opteron linux
 cluster with mpich
In-Reply-To: <8d38992a05062902214c8c1780@mail.gmail.com> (from
	zjspam@gmail.com on Wed Jun 29 11:21:48 2005)
References: <8d38992a05062902214c8c1780@mail.gmail.com>
Message-ID: <1120037412l.10036l.0l@nb-ballabio.cineca.it>

On 06/29/05 11:21:48, Jian ZHOU wrote:
> Dear all,
> 
> I download the last version 2.1.4 of pwscf, and compile with the
> following the make.sys:

> DFLAGS         =  -D__LINUX64 -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW

> For the serial version(replace the mpif90 to pgf90), it works well.  
> However, when I use this parallel version, it only created one  
> thread even if I told it to run with 2 thread.

These DFLAGS generate serial executable. For parallel executable  
-D__MPI -D__PARA must be added. If you use configure, they should be  
generated correctly.

> When I use defaut make.sys file created by ./configure script, it
> shows a "Segmentation fault" error. So, I make some changes in the
> make.sys.

Could you please post that make.sys? What changes exactly you have to  
do to get rid of the error?

Gerardo



From zjspam at gmail.com  Wed Jun 29 11:39:33 2005
From: zjspam at gmail.com (Jian ZHOU)
Date: Wed, 29 Jun 2005 17:39:33 +0800
Subject: [Pw_forum] Re: about parallel calculation under opteron linux cluster with mpich
In-Reply-To: <8d38992a05062902214c8c1780@mail.gmail.com>
References: <8d38992a05062902214c8c1780@mail.gmail.com>
Message-ID: <8d38992a0506290239433603f3@mail.gmail.com>

Dear all,

Now I use the following make.sys. It works well for parallel pw.x.  I
changed the LIBS and DFLAGS tags.

# make.sys.  Generated from make.sys.in by configure.
CC             = mpicc
CCFLAGS        = -fast $(DFLAGS) $(IFLAGS)
# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         = -D__LINUX64 -D__PGI -D__MPI -D__PARA  -D__FFTW
-D__USE_INTERNAL_FFTW
FDFLAGS        = $(DFLAGS)
IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH
CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
F77            = mpif77
F90            = mpif90
FFLAGS         = -fast -r8 $(IFLAGS)
F77FLAGS       = $(FFLAGS)
F90FLAGS       = $(FFLAGS) $(FDFLAGS)
F77FLAGS_NOOPT = -O0
LD             = mpif90
LDFLAGS        =  $(LIBOBJS) $(LIBS)
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
# LIBS must contain the location of all needed external libraries
LIBS           =  -llapack -lblas
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          =
AR             = ar
ARFLAGS        = ruv
RANLIB         = echo



On 6/29/05, Jian ZHOU <zjspam at gmail.com> wrote:
> Dear all,
> 
> I download the last version 2.1.4 of pwscf, and compile with the
> following the make.sys:
> 
> # make.sys.  Generated from make.sys.in by configure.
> CC             = mpicc
> CCFLAGS        = -tp k8-64 -fast -r8 $(DFLAGS) $(IFLAGS)
> # See include/defs.h.README for a list of precompilation options
> # (possible arguments to -D or -U) and their meaning
> DFLAGS         =  -D__LINUX64 -D__PGI -D__FFTW -D__USE_INTERNAL_FFTW
> FDFLAGS        = $(DFLAGS)
> IFLAGS         = -I. -I../include -I../Modules -I../PW -I../PH
> CPP            = cpp
> CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
> F77            = mpif77
> F90            = mpif90
> FFLAGS         = -fast -r8 -tp k8-64 $(IFLAGS)
> F77FLAGS       = $(FFLAGS)
> F90FLAGS       = $(FFLAGS) $(FDFLAGS)
> F77FLAGS_NOOPT = -O0
> LD             = mpif90
> LDFLAGS        =  $(LIBOBJS) $(LIBS)
> LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
> # LIBS must contain the location of all needed external libraries
> LIBS           =  -llapack  -lblas
> # MYLIB can be one of the following (depending on LIBS):
> # blas       : compile the local copy of blas routines
> # lapack     : compile the local copy of lapack routines
> # blas_and_lapack : all of the above - use this for a quick test
> #              or if you don't have an optimized blas/lapack library
> # lapack_ibm : compile only lapack routines not present in IBM ESSL
> #              use this together with IBM ESSL
> # lapack_t3e : compile only lapack routines not present in T3E scilib
> #              use this together with T3E scilib
> # lapack_mkl : compile only lapack routines not present in Intel MKL
> #              use this together with Intel MKL
> MYLIB          =
> AR             = ar
> ARFLAGS        = ruv
> RANLIB         = echo
> 
> 
> For the serial version(replace the mpif90 to pgf90), it works well.
> However, when I use this parallel version, it only created one thread
> even if I told it to run with 2 thread.
> 
> I am using a pgi compiler(version 5.2) and mpich under an amd opteron cluster.
> 
> When I use defaut make.sys file created by ./configure script, it
> shows a "Segmentation fault" error. So, I make some changes in the
> make.sys.
> 
> Does anybody have run the parallel pwscf under opteron linux cluster with mpich?
> 
> Thank you in advance.
> 
> Best wishes,
> 
> Jian
>


From burde1jb at cmich.edu  Wed Jun 29 16:09:48 2005
From: burde1jb at cmich.edu (John B Burdette)
Date: Wed, 29 Jun 2005 10:09:48 -0400
Subject: [PW_Forum] Ultrasoft Troubles
Message-ID: <efbda905.140b0d74.81be100@student-b.csv.cmich.edu>

Dear users,

     I am attempting to generate a good ultrasoft 
pseudopotential for Tungsten (Z=74).  My problem lies in 
making sure if the PP is good, I ensure that the logarithmic 
derivatives match those of the all-electron run through a 
graphing program called "xm-grace".  I generally just look to 
see if the two logarithmic derivatives agree with each other, 
and more often than not they do, but this time I'm having 
troubles with the 6S orbital for Tungsten.  The graph shows a 
difference in energies at about 0.08 Ryd, but here is the 
output of the ld1.x program for my input file.

n l     nl             e AE (Ryd)       e PS (Ryd)   De AE-PS 
(Ryd) 
4 3     4F   1(13.00)       -3.12165       -3.12235        
0.00070
3 2     5D   1( 5.00)       -0.41851       -0.41864        
0.00012
1 0     6S   1( 2.00)       -0.44416       -0.44416        
0.00000

So as you can see, the output tells me that the difference in 
energies is very small, but what I view is relatively large 
in comparison.  Any clue as to why this happens or what I can 
do to fix it?

Best Regards,

John



From triangleman at fastmail.us  Wed Jun 29 16:23:51 2005
From: triangleman at fastmail.us (Stephen Daunheimer)
Date: Wed, 29 Jun 2005 10:23:51 -0400
Subject: [Pw_forum] Logarithmic Derivative Energies
Message-ID: <42C2AEF7.4030708@fastmail.us>

Dear users,
I was trying to make an ultrasoft pseudopotential for Ge and I am having 
trouble.  This is the output that I get for the all-electron run:

s(4S/4S) =  1.000000  <r> =   2.1065  <r2> =    5.1396  r(max) =   1.7277
s(4P/4P) =  1.000000  <r> =   2.8791  <r2> =    9.9061  r(max) =   2.1908

If I put the rcut for the pseudopotential input at about 1.73 I get an 
error saying that there is a node for 0 < r < 1.749.  If I increase the 
rcut to 1.90 though the program will run fine and give me a 
pseudopotential.  This is what the input file looks like for the 
pseudopotential:
&input
       title='Ge',
       zed=32.0,
       rel=1,
       isic=0,         lsd=0,         beta=0.3,
       rlderiv=2.4,
       rmax=250,
       eminld=-4.0,
       emaxld=4.0,        deld=0.02d0,
       nld=2,
       config='[Ar] 3d10 4s1 4p3',
       iswitch=3,
       dft='PZ',
       file_logderae='geUS.PZ.AELOG.dat',
/
&inputp
       lloc=0,
       zval=4.d0,
!       rho0=1d0,
       file_pseudopw='geUS.PP.dat',
       file_logderps='geUS.PP.LOG.dat',
/
2
4P  2  1  3.00  0.00  2.20  2.30
4S  1  0  1.00  0.00  1.90  1.93

The problem with this is that while it will run, the pseudopotential is 
not very good.  When I graph the logarithmic derivatives they are off by 
about .02 ryd.  Any ideas on why the program cannot take the input file 
with the rcut set to 1.73?

Best,
Stephen Daunheimer



From dalcorso at sissa.it  Wed Jun 29 16:56:48 2005
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Wed, 29 Jun 2005 16:56:48 +0200
Subject: [Pw_forum] Logarithmic Derivative Energies
In-Reply-To: <42C2AEF7.4030708@fastmail.us>
References: <42C2AEF7.4030708@fastmail.us>
Message-ID: <1120057009.3735.24.camel@dhpc-5-33.sissa.it>

On Wed, 2005-06-29 at 10:23 -0400, Stephen Daunheimer wrote:
> Dear users,
> I was trying to make an ultrasoft pseudopotential for Ge and I am having 
> trouble.  This is the output that I get for the all-electron run:
> 
> s(4S/4S) =  1.000000  <r> =   2.1065  <r2> =    5.1396  r(max) =   1.7277
> s(4P/4P) =  1.000000  <r> =   2.8791  <r2> =    9.9061  r(max) =   2.1908
> 
> If I put the rcut for the pseudopotential input at about 1.73 I get an 
> error saying that there is a node for 0 < r < 1.749.  If I increase the 
> rcut to 1.90 though the program will run fine and give me a 
> pseudopotential.  This is what the input file looks like for the 
> pseudopotential:
> &input
>        title='Ge',
>        zed=32.0,
>        rel=1,
>        isic=0,         lsd=0,         beta=0.3,
>        rlderiv=2.4,
>        rmax=250,
>        eminld=-4.0,
>        emaxld=4.0,        deld=0.02d0,
>        nld=2,
>        config='[Ar] 3d10 4s1 4p3',
>        iswitch=3,
>        dft='PZ',
>        file_logderae='geUS.PZ.AELOG.dat',
> /
> &inputp
>        lloc=0,
>        zval=4.d0,
> !       rho0=1d0,
>        file_pseudopw='geUS.PP.dat',
>        file_logderps='geUS.PP.LOG.dat',
> /
> 2
> 4P  2  1  3.00  0.00  2.20  2.30
> 4S  1  0  1.00  0.00  1.90  1.93
> 
> The problem with this is that while it will run, the pseudopotential is 
> not very good.  When I graph the logarithmic derivatives they are off by 
> about .02 ryd.  Any ideas on why the program cannot take the input file 
> with the rcut set to 1.73?
> 
In the atomic code it is not possible to use a small core radius if the
pseudization is done with the RRKJ recipe. If you really want a very
small core radius, for norm conserving pseudopotentials, you can use
tm=.true.. 
Moreover, in the US approach you need at least two energies per l
channel.
The pseudopotential does not work if you use two different core radii
but only one energy per channel. 
You can look at examples for similar elements in the pseudo-gen
directory. 
si_nc.in, or al.in for generating a norm conserving pseudo-potential,
or as.in for a US-PP. 








> Best,
> Stephen Daunheimer
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From yjiang at asu.edu  Wed Jun 29 22:06:37 2005
From: yjiang at asu.edu (Yong Jiang)
Date: Wed, 29 Jun 2005 13:06:37 -0700 (MST)
Subject: [Pw_forum] Fwd: Re: Segmentation fault with Setting 2 --- follow-up of Re.
 ATOMIC_POSITIONS
Message-ID: <1120075597.42c2ff4d914de@webmail.asu.edu>

(This is a resubmission of my last email) 

Dear All,

During phonon calc at G and K vector (by following example02), I used Setting 1 
of ATOMIC_POSITIONS and got reasonable vibrational frequencies. Setting 2 is 
equivalent as Setting 1. However, a similar phonon calc using Setting 2 failed. 
The code always stops with error "Segmentation fault". 

1:
 &system
   ibrav=2, nat=  1
 ATOMIC_POSITIONS
   Ni 0.00 0.00 0.00
 
2:
 &system
   ibrav=1, nat=  4,
 ATOMIC_POSITIONS {alat}
   Ni 0.00 0.00 0.00
   Ni 0.5 0.5 0.00 
   Ni 0.00 0.5 0.5
   Ni 0.5 0.00 0.5 

To be more clear, I am attaching the input script, running error message and 
some parts of output files (Ni.scf.out and Ni.phG.out) for your reference. 
Could somebody kindly take a few minutes to exam this case and help me out?

Thanks a lot! 

BTW, I use the serial code of PWscf. 

Best,
Yong


**********************
[hzhwc8 at linux1 example02]$  more test_RUN_atGnK
#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname

# check whether ECHO has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
                                                                               

# set the needed environment variables
. ../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="Ni.pbe-nd-rrkjus.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO
$ECHO "  checking that needed directories and files exist...\c"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO "  running ph.x as: $PH_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

# self-consistent calculation for Ni with US-PP
cat > Ni.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    tprnfor = .true.
    prefix='Ni',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system    
    ibrav=1, celldm(1) =6.6518, nat=  4, ntyp= 1,
    nspin=2,
    starting_magnetization(1)=0.5,
    degauss=0.03,
    smearing='mp',
    occupations='smearing',
    ecutwfc =25.0
    ecutrho =400.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Ni  58.6934  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {alat}
 Ni 0.00 0.00 0.00 
 Ni 0.5 .5 0
 Ni 0 .5 0.5
 Ni 0.5 0 0.5
K_POINTS AUTOMATIC
2 2 2 0 0 0
EOF
$ECHO "  running the scf calculation for Ni...\c"
$PW_COMMAND < Ni.scf.in > Ni.scf.out
$ECHO " done"

# phonon calculation at Gamma
cat > Ni.phG.in << EOF
phonons of Ni at Gamma
 &inputph
  tr2_ph=1.0d-12,
  prefix='Ni',
  amass(1)=58.6934,
  outdir='$TMP_DIR/',
  fildyn='Ni.dynG',
 /
0.0 0.0 0.0
EOF
$ECHO "  running the phonon calculation at Gamma...\c"
$PH_COMMAND < Ni.phG.in > Ni.phG.out
$ECHO " done"

# non self-consistent calculation for phonon at K of Ni with US-PP
cat > Ni.nscf_K.in << EOF
 &control
    calculation='phonon'
    restart_mode='from_scratch',
    tprnfor = .true.
    prefix='Ni',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  1, celldm(1) =6.6518, nat=  4, ntyp= 1,
    nspin=2,
    starting_magnetization(1)=0.5,
    degauss=0.03,
    smearing='mp',
    occupations='smearing',
    ecutwfc =25.0
    ecutrho =400.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
 &phonon
    xqq(1) = .75, xqq(2) = .75, xqq(3) = 0
 /
ATOMIC_SPECIES
 Ni  58.6934  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {alat}
 Ni 0.00 0.00 0.00
 Ni 0.5 .5 0
 Ni 0 .5 0.5
 Ni 0.5 0 0.5
K_POINTS AUTOMATIC
2 2 2 0 0 0
EOF
$ECHO "  running the non-scf calculation for phonon at K of Ni...\c"
$PW_COMMAND < Ni.nscf_K.in > Ni.nscf_K.out
$ECHO " done"

# phonon calculation at K
cat > Ni.phK.in << EOF
phonons of Ni at K
 &inputph
  tr2_ph=1.0d-12,
  prefix='Ni',
  amass(1)=58.6934,
  fildyn='NiK.dyn',
  outdir='$TMP_DIR/'
 /
.75 .75 0
EOF
$ECHO "  running the phonon calculation at K...\c"
$PH_COMMAND < Ni.phK.in > Ni.phK.out
$ECHO " done"


********************** (RUNNING ERROR MESSAGE)

  running pw.x as:  /home/hzhwc8/PWscf/espresso-2.1.3/bin/pw.x 
  running ph.x as:  /home/hzhwc8/PWscf/espresso-2.1.3/bin/ph.x 

  cleaning /home/hzhwc8/PWscf/tmp... done
  running the scf calculation for Ni... done
  running the phonon calculation at Gamma..../test_RUN_atGnK: line 88:  7992 
Segmentation fault      $PH_COMMAND <Ni.phG.in >Ni.phG.out
 done
  running the non-scf calculation for phonon at K of Ni... done
  running the phonon calculation at K...forrtl: severe (24): end-of-file during

read, unit 99, file /home/hzhwc8/PWscf/tmp/recover
Image              PC        Routine            Line        Source             
ph.x               08585C80  Unknown               Unknown  Unknown
ph.x               085854E4  Unknown               Unknown  Unknown
ph.x               0854DD91  Unknown               Unknown  Unknown

**********************
[hzhwc8 at linux1 results]$ more Ni.phG.out
     ...
     Atomic displacements:
     There are   4 irreducible representations

     Representation     1      3 modes - To be done
     Representation     2      3 modes - To be done
     Representation     3      3 modes - To be done
     Representation     4      3 modes - To be done
     PHONON       :  1m47.01s CPU time

     Alpha used in Ewald sum =   2.8000
     Representation #  1 modes #   1  2  3

     Self-consistent Calculation
     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  3: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time :   142.4 secs   av.it.:   4.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.164E-05
      (ENDS HERE FOR WHAT REASON ?!)

[hzhwc8 at linux1 results]$ more Ni.scf.out
     ...

     the Fermi energy is    14.7679 ev
!    total energy              =  -343.53169412 ryd
     estimated scf accuracy    <        3.9E-10 ryd

     band energy sum           =    36.07464219 ryd
     one-electron contribution =    -9.08238802 ryd
     hartree contribution      =    62.01012182 ryd
     xc contribution           =  -120.75407837 ryd
     ewald contribution        =  -275.70655005 ryd
     correction for metals     =     0.00120050 ryd

     total magnetization       =     1.90 Bohr mag/cell
     absolute magnetization    =     2.20 Bohr mag/cell

     convergence has been achieved
  
     Forces acting on atoms (Ry/au):
     atom   1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   4 type  1   force =     0.00000000    0.00000000    0.00000000
     Total force =     0.000000     Total SCF correction =     0.000000
     Writing file        Ni.save for program phonon
     PWSCF        :  1m35.34s CPU time
     ...  



Quoting Yong Jiang <yjiang at asu.edu>:

> Dear All,
> 
> I am new to PWscf. The manual seems too simple to clerify everything.
> For 
> example, I am very confused with Atomic_Positions, expecially the
> difference 
> between {alat} and {crystal}.
> 
> To be specific, are the following two settings equivalent to generate
> the SAME 
> fcc unit cell, EXCEPT that the total energy by setting 2 would be four
> times of
> 
> that by setting 1, i.e. Etot(2)=4*Etot(1)?
>  
> 1.
> &system
>   ibrav=2, nat=  1
> ATOMIC_POSITIONS
>   Cu 0.00 0.00 0.00
> 
> 2.
> &system
>   ibrav=1, nat=  4,
> ATOMIC_POSITIONS {alat}
>   Cu 0.00 0.00 0.00
>   Cu 0.5 0.5 0.00 
>   Cu 0.00 0.5 0.5
>   Cu 0.5 0.00 0.5 
> 
> If we want express the same unit cell in ATOMIC_POSITIONS {crystal},
> what would
> 
> it be? 
> 
> Thanks in advance for help
> 
> Yong 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


From eyvaz_isaev at yahoo.com  Wed Jun 29 22:55:07 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 29 Jun 2005 13:55:07 -0700 (PDT)
Subject: [Pw_forum] Fwd: Re: Segmentation fault with Setting 2 --- follow-up of Re. ATOMIC_POSITIONS
In-Reply-To: <1120075597.42c2ff4d914de@webmail.asu.edu>
Message-ID: <20050629205507.50560.qmail@web60318.mail.yahoo.com>

Hi, 

I can suggest that errors are due to your system
configuration. 
May be your local network is slow or it configured
improperly.

Bests,
Eyvaz.

--- Yong Jiang <yjiang at asu.edu> wrote:

> (This is a resubmission of my last email) 
> 
> Dear All,
> 
> During phonon calc at G and K vector (by following
> example02), I used Setting 1 
> of ATOMIC_POSITIONS and got reasonable vibrational
> frequencies. Setting 2 is 
> equivalent as Setting 1. However, a similar phonon
> calc using Setting 2 failed. 
> The code always stops with error "Segmentation
> fault". 
> 
> 1:
>  &system
>    ibrav=2, nat=  1
>  ATOMIC_POSITIONS
>    Ni 0.00 0.00 0.00
>  
> 2:
>  &system
>    ibrav=1, nat=  4,
>  ATOMIC_POSITIONS {alat}
>    Ni 0.00 0.00 0.00
>    Ni 0.5 0.5 0.00 
>    Ni 0.00 0.5 0.5
>    Ni 0.5 0.00 0.5 
> 
> To be more clear, I am attaching the input script,
> running error message and 
> some parts of output files (Ni.scf.out and
> Ni.phG.out) for your reference. 
> Could somebody kindly take a few minutes to exam
> this case and help me out?
> 
> Thanks a lot! 
> 
> BTW, I use the serial code of PWscf. 
> 
> Best,
> Yong
> 
> 
> **********************
> [hzhwc8 at linux1 example02]$  more test_RUN_atGnK
> #!/bin/sh
> 
> # run from directory where this script is
> cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract
> pathname
> 
> # check whether ECHO has the -e option
> if test "`echo -e`" = "-e" ; then ECHO=echo ; else
> ECHO="echo -e" ; fi
>                                                     
>                           
> 
> # set the needed environment variables
> . ../environment_variables
> 
> # required executables and pseudopotentials
> BIN_LIST="pw.x ph.x"
> PSEUDO_LIST="Ni.pbe-nd-rrkjus.UPF"
> 
> $ECHO
> $ECHO "  executables directory: $BIN_DIR"
> $ECHO "  pseudo directory:      $PSEUDO_DIR"
> $ECHO "  temporary directory:   $TMP_DIR"
> $ECHO
> $ECHO "  checking that needed directories and files
> exist...\c"
> 
> # how to run executables
> PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x
> $PARA_POSTFIX"
> PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x
> $PARA_POSTFIX"
> $ECHO
> $ECHO "  running pw.x as: $PW_COMMAND"
> $ECHO "  running ph.x as: $PH_COMMAND"
> $ECHO
> 
> # clean TMP_DIR
> $ECHO "  cleaning $TMP_DIR...\c"
> rm -rf $TMP_DIR/*
> $ECHO " done"
> 
> # self-consistent calculation for Ni with US-PP
> cat > Ni.scf.in << EOF
>  &control
>     calculation='scf'
>     restart_mode='from_scratch',
>     tprnfor = .true.
>     prefix='Ni',
>     pseudo_dir = '$PSEUDO_DIR/',
>     outdir='$TMP_DIR/'
>  /
>  &system    
>     ibrav=1, celldm(1) =6.6518, nat=  4, ntyp= 1,
>     nspin=2,
>     starting_magnetization(1)=0.5,
>     degauss=0.03,
>     smearing='mp',
>     occupations='smearing',
>     ecutwfc =25.0
>     ecutrho =400.0
>  /
>  &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Ni  58.6934  Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {alat}
>  Ni 0.00 0.00 0.00 
>  Ni 0.5 .5 0
>  Ni 0 .5 0.5
>  Ni 0.5 0 0.5
> K_POINTS AUTOMATIC
> 2 2 2 0 0 0
> EOF
> $ECHO "  running the scf calculation for Ni...\c"
> $PW_COMMAND < Ni.scf.in > Ni.scf.out
> $ECHO " done"
> 
> # phonon calculation at Gamma
> cat > Ni.phG.in << EOF
> phonons of Ni at Gamma
>  &inputph
>   tr2_ph=1.0d-12,
>   prefix='Ni',
>   amass(1)=58.6934,
>   outdir='$TMP_DIR/',
>   fildyn='Ni.dynG',
>  /
> 0.0 0.0 0.0
> EOF
> $ECHO "  running the phonon calculation at
> Gamma...\c"
> $PH_COMMAND < Ni.phG.in > Ni.phG.out
> $ECHO " done"
> 
> # non self-consistent calculation for phonon at K of
> Ni with US-PP
> cat > Ni.nscf_K.in << EOF
>  &control
>     calculation='phonon'
>     restart_mode='from_scratch',
>     tprnfor = .true.
>     prefix='Ni',
>     pseudo_dir = '$PSEUDO_DIR/',
>     outdir='$TMP_DIR/'
>  /
>  &system
>     ibrav=  1, celldm(1) =6.6518, nat=  4, ntyp= 1,
>     nspin=2,
>     starting_magnetization(1)=0.5,
>     degauss=0.03,
>     smearing='mp',
>     occupations='smearing',
>     ecutwfc =25.0
>     ecutrho =400.0
>  /
>  &electrons
>     conv_thr =  1.0d-8
>     mixing_beta = 0.7
>  /
>  &phonon
>     xqq(1) = .75, xqq(2) = .75, xqq(3) = 0
>  /
> ATOMIC_SPECIES
>  Ni  58.6934  Ni.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {alat}
>  Ni 0.00 0.00 0.00
>  Ni 0.5 .5 0
>  Ni 0 .5 0.5
>  Ni 0.5 0 0.5
> K_POINTS AUTOMATIC
> 2 2 2 0 0 0
> EOF
> $ECHO "  running the non-scf calculation for phonon
> at K of Ni...\c"
> $PW_COMMAND < Ni.nscf_K.in > Ni.nscf_K.out
> $ECHO " done"
> 
> # phonon calculation at K
> cat > Ni.phK.in << EOF
> phonons of Ni at K
>  &inputph
>   tr2_ph=1.0d-12,
>   prefix='Ni',
>   amass(1)=58.6934,
>   fildyn='NiK.dyn',
>   outdir='$TMP_DIR/'
>  /
> .75 .75 0
> EOF
> $ECHO "  running the phonon calculation at K...\c"
> $PH_COMMAND < Ni.phK.in > Ni.phK.out
> $ECHO " done"
> 
> 
=== message truncated ===


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From mousumi at jncasr.ac.in  Thu Jun 30 06:44:57 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Thu, 30 Jun 2005 10:14:57 +0530 (IST)
Subject: [Pw_forum] Understanding "eband" & "deband" in "total energy"
Message-ID: <41470.202.41.111.151.1120106697.squirrel@202.41.111.151>

Dear Sir,

       I wanted to know how the final "total energy" is calculated for the
 PWSCF output file and what each of those terms line "one-electron
contribution" etc meant.

       As the source code "electrons.f90" in PW directory shows,

       etot    = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet

       After writing "etot", also other terms like "one-electron
contribution", "hartree contribution" etc are written by,
"
        WRITE( stdout, 9060 ) &
            eband, ( eband + deband ), ehart, ( etxc - etxcc ), ewld "

       I am having problem to understand the terms "eband" and "deband".
How the "deband" value is assigned? When we solve the Kohn-Sham
equation, the
energy eigen values obtained are band energies, right? From K-S
equation how do I obtain all above terms?

       May I please know (1) from where can I find the details of all
these terms and their explanations and (2) how each of them will
contribute to the cohesive energy of a system?

       Best regards,   mousumi.



> On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
>> [...] total energy is being obtained if we add other terms except "band
energy sum" i.e. total energy = "one-electron contribution" + "hartree
contribution" + "xc contribution" + "ewald contribution" + "correction for
metals ".
>>        Any help to understand this is appreciated.  regards. mousumi.
> For the definiiton of the various terms, see
>   http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> and
>   http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
> Paolo
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 Piazza
dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum











From zjspam at gmail.com  Thu Jun 30 09:37:20 2005
From: zjspam at gmail.com (Jian ZHOU)
Date: Thu, 30 Jun 2005 15:37:20 +0800
Subject: [Pw_forum] i/o error in davcio in the phonon calculation
Message-ID: <8d38992a05063000377cae5fc@mail.gmail.com>

Dear all,

I have compiled the pwscf v2.1.4 successfully and also have run the
example02 without any error.  However, when I tried to do another
phonon calculation of Gamma point, it stops during running the ph.x.

I firstly run a scf calculation from scratch and then do a gamma point
phonon calculation, reading the previous output files(The two outdirs
are the same in the two calculation). The following is the screen
output message of ph.x.

----------------------------------------------------------------------------
...
     Atomic displacements:
     There are  17 irreducible representations

     Representation     1      3 modes - To be done

     Representation     2      3 modes - To be done

     Representation     3      2 modes - To be done

     Representation     4      3 modes - To be done

     Representation     5      3 modes - To be done

     Representation     6      3 modes - To be done

     Representation     7      3 modes - To be done

     Representation     8      1 modes - To be done

     Representation     9      3 modes - To be done

     Representation    10      2 modes - To be done

     Representation    11      3 modes - To be done

     Representation    12      2 modes - To be done

     Representation    13      1 modes - To be done

     Representation    14      3 modes - To be done

     Representation    15      3 modes - To be done

     Representation    16      1 modes - To be done

     Representation    17      3 modes - To be done
  IOS =           253

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        20
     i/o error in davcio
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_5498:  p4_error: : 0

-----------------------------------------------stop here

There is also a CRASH file with the content:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         2
     from set_irr : error #         0
     npert > max_irr_dim
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         3
     from set_irr : error #         0
     npert > max_irr_dim
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


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

I have searched the pw forum and some one suggests that one should
increase the max_irr_dim in the phcom.f90.  However, it seems not work
after I increased the value.

http://www.democritos.it/pipermail/pw_forum/2005-March/002167.html


Thank you in advance.

Best wishes,

Jian


From g.ballabio at cineca.it  Thu Jun 30 10:11:38 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Thu, 30 Jun 2005 10:11:38 +0200 (MEST)
Subject: [Pw_forum] Fwd: Re: Segmentation fault with Setting 2 ---
 follow-up of Re. ATOMIC_POSITIONS
In-Reply-To: <20050629205507.50560.qmail@web60318.mail.yahoo.com> (from
	eyvaz_isaev@yahoo.com on Wed Jun 29 22:55:07 2005)
References: <20050629205507.50560.qmail@web60318.mail.yahoo.com>
Message-ID: <1120119096l.4089l.0l@nb-ballabio.cineca.it>

On 06/29/05 22:55:07, Eyvaz Isaev wrote:
> I can suggest that errors are due to your system
> configuration.
> May be your local network is slow or it configured
> improperly.

> --- Yong Jiang <yjiang at asu.edu> wrote:
> > BTW, I use the serial code of PWscf.

He's running on single processor. I can't see how the network can  
have any effect in this case. Unless he's using a remotely mounted  
disk or something like.

Gerardo



From g.ballabio at cineca.it  Thu Jun 30 10:13:17 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Thu, 30 Jun 2005 10:13:17 +0200 (MEST)
Subject: [Pw_forum] RE: Pw_forum digest, Vol 1 #668 - 2 msgs
In-Reply-To: <BAY107-F30DFC8ADB4AB55F9E9E27DDFEF0@phx.gbl> (from
	jasonsun98@hotmail.com on Sun Jun 26 10:27:47 2005)
References: <BAY107-F30DFC8ADB4AB55F9E9E27DDFEF0@phx.gbl>
Message-ID: <1120119195l.4997l.0l@nb-ballabio.cineca.it>

On 06/26/05 10:27:47, sun jason wrote:
> Thank you very much! I've solve the problems of display.

So is PWgui actually faster now?

Gerardo



From jasonsun98 at hotmail.com  Thu Jun 30 11:11:45 2005
From: jasonsun98 at hotmail.com (sun jason)
Date: Thu, 30 Jun 2005 09:11:45 +0000
Subject: [Pw_forum] about pwgui
In-Reply-To: <20050630053631.26039.360.Mailman@democritos.sissa.it>
Message-ID: <BAY107-F27377C5E807404B4908DE5DFE30@phx.gbl>

dear all,

1)I've solve the problem about 3D accelerate of my display card, now it 
runs xcrysden well. but I got some problem of pwgui.I can launch it and 
open some file, such as input file of pw.x but I cann't specify the value 
in the file. when I want to type something, it always jump out and display 
some error imformation like this:
$ pwgui

 ==================================================
  This is PWgui version: 2.1.3
 --------------------------------------------------


 PWgui: using the system default "wish" interpreter

 PWGUI       : /home/sunjian/espresso-2.1.3/PWgui-2.1.3/
 GUIB engine : /home/sunjian/espresso-2.1.3/PWgui-2.1.3/lib/Guib-0.3.2

/home/sunjian/espresso-2.1.3/PWgui-2.1.3/pwgui: line 56:  3762 ?????????    
wish $PWGUI/pwgui.tcl

what's wrong?


2) I don't know how to write a input file for pw.x to execute vc-relax
when I follow example03 and change the system, it always gets error
can anyone give me a templet of the input file for crystal variable cell 
relaxation?

Thank you very much!




==============================================
Jian Sun 
Physics Dept. of Nanjing University 
National Lab. of Solid State Microstructures 
22 Hankou Road, Gulou District 
Nanjing, Jiangsu Province 
210093 
China
==============================================




>From: pw_forum-request at pwscf.org
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Pw_forum digest, Vol 1 #677 - 1 msg
>Date: Thu, 30 Jun 2005 07:36:31 +0200
>
>Send Pw_forum mailing list submissions to
>	pw_forum at pwscf.org
>
>To subscribe or unsubscribe via the World Wide Web, visit
>	http://www.democritos.it/mailman/listinfo/pw_forum
>or, via email, send a message with subject or body 'help' to
>	pw_forum-request at pwscf.org
>
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>
>When replying, please edit your Subject line so it is more specific
>than "Re: Contents of Pw_forum digest..."
>
>
>Today's Topics:
>
>    1. Understanding "eband" & "deband" in "total energy" (Mousumi 
Upadhyay Kahaly)
>
>--__--__--
>
>Message: 1
>From: Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in>
>Date: Thu, 30 Jun 2005 10:14:57 +0530 (IST)
>To: pw_forum at pwscf.org
>Cc: eyvaz_isaev at yahoo.com, p.giannozzi at sns.it,
>	axel.kohlmeyer at theochem.ruhr-uni-bochum.de
>Subject: [Pw_forum] Understanding "eband" & "deband" in "total energy"
>Reply-To: pw_forum at pwscf.org
>
>Dear Sir,
>
>        I wanted to know how the final "total energy" is calculated for 
the
>  PWSCF output file and what each of those terms line "one-electron
>contribution" etc meant.
>
>        As the source code "electrons.f90" in PW directory shows,
>
>        etot    = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet
>
>        After writing "etot", also other terms like "one-electron
>contribution", "hartree contribution" etc are written by,
>"
>         WRITE( stdout, 9060 ) &
>             eband, ( eband + deband ), ehart, ( etxc - etxcc ), ewld "
>
>        I am having problem to understand the terms "eband" and "deband".
>How the "deband" value is assigned? When we solve the Kohn-Sham
>equation, the
>energy eigen values obtained are band energies, right? From K-S
>equation how do I obtain all above terms?
>
>        May I please know (1) from where can I find the details of all
>these terms and their explanations and (2) how each of them will
>contribute to the cohesive energy of a system?
>
>        Best regards,   mousumi.
>
>
>
> > On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
> >> [...] total energy is being obtained if we add other terms except 
"band
>energy sum" i.e. total energy = "one-electron contribution" + "hartree
>contribution" + "xc contribution" + "ewald contribution" + "correction for
>metals ".
> >>        Any help to understand this is appreciated.  regards. mousumi.
> > For the definiiton of the various terms, see
> >   http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> > and
> >   http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
> > Paolo
> > --
> > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 Piazza
>dei Cavalieri 7      I-56126 Pisa, Italy
> > _______________________________________________
> > 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
>
>
>End of Pw_forum Digest




From roma at srmp19.saclay.cea.fr  Thu Jun 30 11:17:01 2005
From: roma at srmp19.saclay.cea.fr (Guido Roma)
Date: Thu, 30 Jun 2005 11:17:01 +0200
Subject: [Pw_forum] Fwd: Re: Segmentation fault with Setting 2 ---
	follow-up of Re. ATOMIC_POSITIONS
In-Reply-To: <1120075597.42c2ff4d914de@webmail.asu.edu>
References: <1120075597.42c2ff4d914de@webmail.asu.edu>
Message-ID: <1120123020.21431.42.camel@srmp19.saclay.cea.fr>

On Wed, 2005-06-29 at 22:06, Yong Jiang wrote:
> (This is a resubmission of my last email) 
> 
> Dear All,
> 
> During phonon calc at G and K vector (by following example02), I used Setting 1 
> of ATOMIC_POSITIONS and got reasonable vibrational frequencies. Setting 2 is 
> equivalent as Setting 1. However, a similar phonon calc using Setting 2 failed. 
> The code always stops with error "Segmentation fault". 
> 

Memory limits ...? 
You can check it with limit or ulimit according to your shell.

Guido



From eyvaz_isaev at yahoo.com  Thu Jun 30 11:29:32 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 30 Jun 2005 02:29:32 -0700 (PDT)
Subject: [Pw_forum] Fwd: Re: Segmentation fault with Setting 2 --- follow-up of Re. ATOMIC_POSITIONS
In-Reply-To: <1120119096l.4089l.0l@nb-ballabio.cineca.it>
Message-ID: <20050630092932.29925.qmail@web60322.mail.yahoo.com>

But I used just  output file provided, and I saw
something like:

pw.x  XXXXX
pw.x  XXXXX
pw.x  XXXXX

Bests,
Eyvaz.

--- Gerardo Ballabio <g.ballabio at cineca.it> wrote:

> On 06/29/05 22:55:07, Eyvaz Isaev wrote:
> > I can suggest that errors are due to your system
> > configuration.
> > May be your local network is slow or it configured
> > improperly.
> 
> > --- Yong Jiang <yjiang at asu.edu> wrote:
> > > BTW, I use the serial code of PWscf.
> 
> He's running on single processor. I can't see how
> the network can  
> have any effect in this case. Unless he's using a
> remotely mounted  
> disk or something like.
> 
> Gerardo
> 
> _______________________________________________
> 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  Thu Jun 30 12:22:03 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 30 Jun 2005 03:22:03 -0700 (PDT)
Subject: [Pw_forum] i/o error in davcio in the phonon calculation
In-Reply-To: <8d38992a05063000377cae5fc@mail.gmail.com>
Message-ID: <20050630102204.70499.qmail@web60316.mail.yahoo.com>

Hi, 

I am a "someone who advised increase max_irr_dim". But
in your particular case it may not work because you
have davcio-error meaning that something was wrong in
your previous calculations (davcio - davidson
input-output). Probably, it is due to a network error
because there is a strange message "task # 2" and
"task # 3". Besides, there is also "MPI abort"
message.

Bests,
Eyvaz

--- Jian ZHOU <zjspam at gmail.com> wrote:

> Dear all,
> 
> I have compiled the pwscf v2.1.4 successfully and
> also have run the
> example02 without any error.  However, when I tried
> to do another
> phonon calculation of Gamma point, it stops during
> running the ph.x.
> 
> I firstly run a scf calculation from scratch and
> then do a gamma point
> phonon calculation, reading the previous output
> files(The two outdirs
> are the same in the two calculation). The following
> is the screen
> output message of ph.x.
> 
>
----------------------------------------------------------------------------
> ...
>      Atomic displacements:
>      There are  17 irreducible representations
> 
>      Representation     1      3 modes - To be done
> 
>      Representation     2      3 modes - To be done
> 
>      Representation     3      2 modes - To be done
> 
>      Representation     4      3 modes - To be done
> 
>      Representation     5      3 modes - To be done
> 
>      Representation     6      3 modes - To be done
> 
>      Representation     7      3 modes - To be done
> 
>      Representation     8      1 modes - To be done
> 
>      Representation     9      3 modes - To be done
> 
>      Representation    10      2 modes - To be done
> 
>      Representation    11      3 modes - To be done
> 
>      Representation    12      2 modes - To be done
> 
>      Representation    13      1 modes - To be done
> 
>      Representation    14      3 modes - To be done
> 
>      Representation    15      3 modes - To be done
> 
>      Representation    16      1 modes - To be done
> 
>      Representation    17      3 modes - To be done
>   IOS =           253
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from davcio : error #        20
>      i/o error in davcio
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> [0] MPI Abort by user Aborting program !
> [0] Aborting program!
> p0_5498:  p4_error: : 0
> 
> -----------------------------------------------stop
> here
> 
> There is also a CRASH file with the content:
> 
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         2
>      from set_irr : error #         0
>      npert > max_irr_dim
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         3
>      from set_irr : error #         0
>      npert > max_irr_dim
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
>
-------------------------------------------------------------
> 
> I have searched the pw forum and some one suggests
> that one should
> increase the max_irr_dim in the phcom.f90.  However,
> it seems not work
> after I increased the value.
> 
>
http://www.democritos.it/pipermail/pw_forum/2005-March/002167.html
> 
> 
> Thank you in advance.
> 
> Best wishes,
> 
> Jian
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



		
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From emenendez at macul.ciencias.uchile.cl  Thu Jun 30 16:35:38 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Thu, 30 Jun 2005 10:35:38 -0400 (CLT)
Subject: [Pw_forum] Re: how to find the space group and coordinates
Message-ID: <Pine.LNX.4.58.0506301026280.14270@macul.ciencias.uchile.cl>

Hello,
Concerning my question on Fri, 28 Jan 2005 09:43:11 -0300 (CLST) with the
the subject 'how to find the space group and coordinates' nobody answered.
An answer can be found on the article J. Appl. Cryst. (2005). vol 38,
p237-238, FINDSYM: program for identifying the space-group symmetry of a
crystal, Harold T. Stokes and Dorian M. Hatch. There are references to
other programs also. The code is available at
http://stokes.byu.edu/findsym.html
Enjoy it.

Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
?u?oa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/


From mousumi at jncasr.ac.in  Thu Jun 30 17:49:57 2005
From: mousumi at jncasr.ac.in (Mousumi Upadhyay Kahaly)
Date: Thu, 30 Jun 2005 21:19:57 +0530 (IST)
Subject: [Pw_forum] Understanding "eband" & "deband" in "total energy"
Message-ID: <34001.202.41.111.151.1120146597.squirrel@202.41.111.151>

This is a resubmission of my last mail, since I'm in real need of help.
=========================================================================

Dear All,

       I wanted to know how the final "total energy" is calculated for the
 PWSCF output file and what each of those terms line "one-electron
contribution" etc meant.

       As the source code "electrons.f90" in PW directory shows,

       etot    = eband + ( etxc - etxcc ) + ewld + ehart + deband + demet

       After writing "etot", also other terms like "one-electron
contribution", "hartree contribution" etc are written by,
"
        WRITE( stdout, 9060 ) &
            eband, ( eband + deband ), ehart, ( etxc - etxcc ), ewld "

       I am having problem to understand the terms "eband" and "deband".
How the "deband" value is assigned? When we solve the Kohn-Sham
equation, the
energy eigen values obtained are band energies, right? From K-S
equation how do I obtain all above terms?

       May I please know (1) from where can I find the details of all
these terms and their explanations and (2) how each of them will
contribute to the cohesive energy of a system?

       Best regards,   mousumi.



> On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
>> [...] total energy is being obtained if we add other terms except "band
energy sum" i.e. total energy = "one-electron contribution" + "hartree
contribution" + "xc contribution" + "ewald contribution" + "correction for
metals ".
>>        Any help to understand this is appreciated.  regards. mousumi.
> For the definiiton of the various terms, see
>   http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> and
>   http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
> Paolo
> --
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 Piazza
dei Cavalieri 7      I-56126 Pisa, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum













From konstantin_kudin at yahoo.com  Thu Jun 30 20:11:26 2005
From: konstantin_kudin at yahoo.com (Konstantin Kudin)
Date: Thu, 30 Jun 2005 11:11:26 -0700 (PDT)
Subject: [Pw_forum] Understanding "eband" & "deband" in "total energy"
In-Reply-To: <41470.202.41.111.151.1120106697.squirrel@202.41.111.151>
Message-ID: <20050630181126.67059.qmail@web52009.mail.yahoo.com>

 Things look to be rather tricky in electrons.f90 ...

 There is some density that is generated from new bands, and then there
is also this density mixed with the older ones via the Broyden scheme
for which the potential is actually calculated.

 In principle, one should be able to get the total energy and all its
components for a given density. However, it is not clear if the
subroutine "electrons" actually does this.

 So I would also like to know what is the total energy in "electrons",
and which density it corresponds to.

 Kostya

 

--- Mousumi Upadhyay Kahaly <mousumi at jncasr.ac.in> wrote:

> Dear Sir,
> 
>        I wanted to know how the final "total energy" is calculated
> for the
>  PWSCF output file and what each of those terms line "one-electron
> contribution" etc meant.
> 
>        As the source code "electrons.f90" in PW directory shows,
> 
>        etot    = eband + ( etxc - etxcc ) + ewld + ehart + deband +
> demet
> 
>        After writing "etot", also other terms like "one-electron
> contribution", "hartree contribution" etc are written by,
> "
>         WRITE( stdout, 9060 ) &
>             eband, ( eband + deband ), ehart, ( etxc - etxcc ), ewld
> "
> 
>        I am having problem to understand the terms "eband" and
> "deband".
> How the "deband" value is assigned? When we solve the Kohn-Sham
> equation, the
> energy eigen values obtained are band energies, right? From K-S
> equation how do I obtain all above terms?
> 
>        May I please know (1) from where can I find the details of all
> these terms and their explanations and (2) how each of them will
> contribute to the cohesive energy of a system?
> 
>        Best regards,   mousumi.
> 
> 
> 
> > On Tuesday 28 June 2005 10:14, Mousumi Upadhyay Kahaly wrote:
> >> [...] total energy is being obtained if we add other terms except
> "band
> energy sum" i.e. total energy = "one-electron contribution" +
> "hartree
> contribution" + "xc contribution" + "ewald contribution" +
> "correction for
> metals ".
> >>        Any help to understand this is appreciated.  regards.
> mousumi.
> > For the definiiton of the various terms, see
> >   http://www.democritos.it/pipermail/pw_forum/2003-May/000291.html
> > and
> >   http://www.democritos.it/pipermail/pw_forum/2003-May/000293.html
> > Paolo
> > --
> > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513
> Piazza
> dei Cavalieri 7      I-56126 Pisa, Italy
> > _______________________________________________
> > 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
> 



		
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From goranka.bilalbegovic at zg.htnet.hr  Thu Jun 30 20:43:28 2005
From: goranka.bilalbegovic at zg.htnet.hr (Goranka Bilalbegovic)
Date: Thu, 30 Jun 2005 20:43:28 +0200
Subject: [Pw_forum] vc-relax input file 
In-Reply-To: <BAY107-F27377C5E807404B4908DE5DFE30@phx.gbl>
References: <BAY107-F27377C5E807404B4908DE5DFE30@phx.gbl>
Message-ID: <42C43D50.6080500@zg.htnet.hr>

sun jason wrote:

>
>
> 2) I don't know how to write a input file for pw.x to execute vc-relax
> when I follow example03 and change the system, it always gets error
> can anyone give me a templet of the input file for crystal variable
> cell relaxation?
>
Hello Jason,

I posted an input file for vc-relax:

http://www.democritos.it/pipermail/pw_forum/2004-July/001136.html

Best regards,
Goranka