[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 --------------
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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 --------------
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> 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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> End of Pw_forum Digest, Vol 52, Issue 3
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>
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