[Pw_forum] Pw_forum Digest, Vol 52, Issue 3

ambesh dixit ambesh.espresso at gmail.com
Thu Oct 6 10:31:21 CEST 2011


Dear All

Thnx for CuO help, it worked.

Kind Regards
Ambesh Dixit

On Sun, Oct 2, 2011 at 8:25 AM, <pw_forum-request at pwscf.org> wrote:

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> Today's Topics:
>
>   1. CuO bulk Error during compilation (ambesh dixit)
>   2. Re: CuO bulk Error during compilation (GAO Zhe)
>   3. Re: CuO bulk Error during compilation (Michael Sullivan)
>   4. A Question about ILDOS on different planes (pari shok)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 2 Oct 2011 16:38:53 +0530
> From: ambesh dixit <ambesh.espresso at gmail.com>
> Subject: [Pw_forum] CuO bulk Error during compilation
> To: pw_forum at pwscf.org
> Message-ID:
>        <CALTCNHkfGz8arJu0Bg0Wi_PMz=L+-Z6F1FOd-f-vk5uNcX8Yeg at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all,
>
>  I tried to compile bulk CuO SCF calculation using following input file,
> which i built.........
>
> &CONTROL
>                 calculation = 'scf' ,
>                restart_mode = 'from_scratch' ,
>                      outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,
>                  pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,
>                      prefix = 'CuO' ,
>                     tstress = .true. ,
>                     tprnfor = .true. ,
>  /
>  &SYSTEM
>                       ibrav = 12,
>                   celldm(1) = 5.137,
>                   celldm(2) = 0.91356823,
>                   celldm(3) = 0.66731555,
>                   celldm(4) = -0.165839393,
>                         nat = 8,
>                        ntyp = 2,
>                     ecutwfc = 35 ,
>                     ecutrho = 240.0 ,
>                        nbnd = 50,
>                 occupations = 'smearing' ,
>                     degauss = 0.01 ,
>                    smearing = 'gaussian' ,
>                       nspin = 2 ,
>   starting_magnetization(1) = 0.50,
>   starting_magnetization(2) = -0.50,
>
>  /
>  &ELECTRONS
>                    conv_thr = 1.0d-6 ,
>                 mixing_mode = 'plain' ,
>                 mixing_beta = 0.3 ,
>             mixing_fixed_ns = 0,
>  /
> ATOMIC_SPECIES
>  Cu1    63.546  Cu.pbe-paw_kj.UPF
>  Cu2    63.546  Cu.pbe-paw_kj.UPF
>  O1   15.99940  O.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS crystal
>  Cu1   0.250000000         0.250000000         0.000000000
>  Cu2   0.750000000         0.750000000         0.000000000
>  Cu2   0.750000000         0.250000000         0.500000000
>  Cu1   0.250000000         0.750000000         0.500000000
>  O1    0.000000000         0.419999987         0.250000000
>  O1    0.000000000         0.580000043         0.750000000
>  O1    0.500000000         0.919999957         0.250000000
>  O1    0.500000000         0.080000013         0.750000000
>
> K_POINTS automatic
>  4 4 4   0 0 0
>
> After running pw.x i got following error............
>
> Warning: card    O1   15.9994   O.PBE-RRKJUS.UPF ignored
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from read_cards : error #         5
>     species O1 in ATOMIC_POSITIONS is nonexistent
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>
>
> I dont understand why, evenwhen i visualize using VESTA or xcrysden, there
> is no problem in getting right monoclinic structure. Kindly suggest where
> is
> problem.
>
>
>
> Thanks
> -------------- next part --------------
> An HTML attachment was scrubbed...
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>
> ------------------------------
>
> Message: 2
> Date: Sun, 2 Oct 2011 19:42:28 +0800 (CST)
> From: "GAO Zhe" <flux_ray12 at 163.com>
> Subject: Re: [Pw_forum] CuO bulk Error during compilation
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <3bb1dcda.6c5c.132c4713efc.Coremail.flux_ray12 at 163.com>
> Content-Type: text/plain; charset="gbk"
>
> Since you defined there are 2 types of elements, but in ATOMIC_POSITIONS,
> you defined 3 kinds, i.e., Cu1, Cu2 and O1.
> You have at least 2 choices. 1, remove the number behind elements' symble
> and combined Cu1 and Cu2 as one element, Cu; 2, change the parameter ntyp
> from 2 to 3.
>
>
> --
> GAO Zhe
> CMC Lab, MSE, SNU, Seoul, S.Korea
>
>
> At 2011-10-02 19:08:53,"ambesh dixit" <ambesh.espresso at gmail.com> wrote:
> Dear all,
>
>  I tried to compile bulk CuO SCF calculation using following input file,
> which i built.........
>
> &CONTROL
>                 calculation = 'scf' ,
>                restart_mode = 'from_scratch' ,
>                      outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,
>                  pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,
>                      prefix = 'CuO' ,
>                     tstress = .true. ,
>                     tprnfor = .true. ,
>  /
>  &SYSTEM
>                       ibrav = 12,
>                   celldm(1) = 5.137,
>                   celldm(2) = 0.91356823,
>                   celldm(3) = 0.66731555,
>                   celldm(4) = -0.165839393,
>                         nat = 8,
>                        ntyp = 2,
>                     ecutwfc = 35 ,
>                     ecutrho = 240.0 ,
>                        nbnd = 50,
>                 occupations = 'smearing' ,
>                     degauss = 0.01 ,
>                    smearing = 'gaussian' ,
>                       nspin = 2 ,
>   starting_magnetization(1) = 0.50,
>   starting_magnetization(2) = -0.50,
>
>  /
>  &ELECTRONS
>                    conv_thr = 1.0d-6 ,
>                 mixing_mode = 'plain' ,
>                 mixing_beta = 0.3 ,
>             mixing_fixed_ns = 0,
>  /
> ATOMIC_SPECIES
>  Cu1    63.546  Cu.pbe-paw_kj.UPF
>  Cu2    63.546  Cu.pbe-paw_kj.UPF
>  O1   15.99940  O.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS crystal
>  Cu1   0.250000000         0.250000000         0.000000000
>  Cu2   0.750000000         0.750000000         0.000000000
>  Cu2   0.750000000         0.250000000         0.500000000
>  Cu1   0.250000000         0.750000000         0.500000000
>  O1    0.000000000         0.419999987         0.250000000
>  O1    0.000000000         0.580000043         0.750000000
>  O1    0.500000000         0.919999957         0.250000000
>  O1    0.500000000         0.080000013         0.750000000
>
> K_POINTS automatic
>  4 4 4   0 0 0
>
> After running pw.x i got following error............
>
> Warning: card    O1   15.9994   O.PBE-RRKJUS.UPF ignored
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from read_cards : error #         5
>     species O1 in ATOMIC_POSITIONS is nonexistent
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>
>
> I dont understand why, evenwhen i visualize using VESTA or xcrysden, there
> is no problem in getting right monoclinic structure. Kindly suggest where is
> problem.
>
>
>
> Thanks
>
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20111002/2d4bf0dd/attachment-0001.htm
>
> ------------------------------
>
> Message: 3
> Date: Sun, 2 Oct 2011 19:45:00 +0800
> From: Michael Sullivan <Michael at ihpc.a-star.edu.sg>
> Subject: Re: [Pw_forum] CuO bulk Error during compilation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <155ADEEB-E51C-4D2E-87BD-9E9FEC338547 at ihpc.a-star.edu.sg>
> Content-Type: text/plain; charset="us-ascii"
>
> Hi,
>
> Please be polite and sign your message with your name and affiliation.
>
> I see one problem that you have ntyp=2 when it should be 3 since you have 3
> things in ATOMIC_SPECIES.
>
> Mike Sullivan
> Institute of High Performance Computing, Singapore
> michael at ihpc.a-star.edu.sg
> http://www.sullivan.sg/
>
> On 02-Oct-2011, at 7:08 PM, ambesh dixit wrote:
>
> > Dear all,
> >
> >   I tried to compile bulk CuO SCF calculation using following input file,
> which i built.........
> >
> > &CONTROL
> >                  calculation = 'scf' ,
> >                 restart_mode = 'from_scratch' ,
> >                       outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,
> >                   pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,
> >                       prefix = 'CuO' ,
> >                      tstress = .true. ,
> >                      tprnfor = .true. ,
> >  /
> >  &SYSTEM
> >                        ibrav = 12,
> >                    celldm(1) = 5.137,
> >                    celldm(2) = 0.91356823,
> >                    celldm(3) = 0.66731555,
> >                    celldm(4) = -0.165839393,
> >                          nat = 8,
> >                         ntyp = 2,
> >                      ecutwfc = 35 ,
> >                      ecutrho = 240.0 ,
> >                         nbnd = 50,
> >                  occupations = 'smearing' ,
> >                      degauss = 0.01 ,
> >                     smearing = 'gaussian' ,
> >                        nspin = 2 ,
> >    starting_magnetization(1) = 0.50,
> >    starting_magnetization(2) = -0.50,
> >
> >  /
> >  &ELECTRONS
> >                     conv_thr = 1.0d-6 ,
> >                  mixing_mode = 'plain' ,
> >                  mixing_beta = 0.3 ,
> >              mixing_fixed_ns = 0,
> >  /
> > ATOMIC_SPECIES
> >   Cu1    63.546  Cu.pbe-paw_kj.UPF
> >   Cu2    63.546  Cu.pbe-paw_kj.UPF
> >   O1   15.99940  O.pbe-rrkjus.UPF
> >
> > ATOMIC_POSITIONS crystal
> >   Cu1   0.250000000         0.250000000         0.000000000
> >   Cu2   0.750000000         0.750000000         0.000000000
> >   Cu2   0.750000000         0.250000000         0.500000000
> >   Cu1   0.250000000         0.750000000         0.500000000
> >   O1    0.000000000         0.419999987         0.250000000
> >   O1    0.000000000         0.580000043         0.750000000
> >   O1    0.500000000         0.919999957         0.250000000
> >   O1    0.500000000         0.080000013         0.750000000
> >
> > K_POINTS automatic
> >   4 4 4   0 0 0
> >
> > After running pw.x i got following error............
> >
> > Warning: card    O1   15.9994   O.PBE-RRKJUS.UPF ignored
> >
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from read_cards : error #         5
> >      species O1 in ATOMIC_POSITIONS is nonexistent
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> >
> >
> > I dont understand why, evenwhen i visualize using VESTA or xcrysden,
> there is no problem in getting right monoclinic structure. Kindly suggest
> where is problem.
> >
> >
> >
> > Thanks
> >
> >
> > <ATT00001..c>
>
>
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> ------------------------------
>
> Message: 4
> Date: Sun, 2 Oct 2011 11:25:19 -0400
> From: pari shok <parishok at gmail.com>
> Subject: [Pw_forum] A Question about ILDOS on different planes
> To: pw_forum at pwscf.org
> Message-ID:
>        <CAK50=cPbtkJeoGHBooHym6_Xm8J53gg-EasMq=J4yq+=G24MbQ at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear All,
> Hi.
> I got obsessed with finding LDOS on parallel planes of a structure and I am
> trying to find a way to get some results.
> In the last attempt, I calculated ILDOS on  the plane denoted by:
>                       e1(1) = 1,
>                       e1(2) = 0,
>                       e1(3) = 0,
>                       e2(1) = 0,
>                       e2(2) = 1,
>                       e2(3) = 0,
>                       e3(1) = 0,
>                       e3(2) = 0,
>                       e3(3) = 0,
> in the hope that I get the ILDOS on the plane at the bottom of the
> structure, and the other time with:
>                       e1(1) = 1,
>                       e1(2) = 0,
>                       e1(3) = 0,
>                       e2(1) = 0,
>                       e2(2) = 1,
>                       e2(3) = 0,
>                       e3(1) = 0,
>                       e3(2) = 0,
>                       e3(3) = 0.5,
> for getting ILDOS on the plane in the middle of the structure.
> However, to my surprise, the results are just the same for the same range
> of
> the energy.
> I was wondering whether the post possessing is working properly or I made a
> mistake.
> I really appreciate your help and suggestion.
> P. Shok
> PhD candidate at UMD.
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>
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> End of Pw_forum Digest, Vol 52, Issue 3
> ***************************************
>
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