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: > 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-owner 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. 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... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111002/46cf0120/attachment-0001.htm > > ------------------------------ > > 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> > > > "1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 > Years of Science, Technology and Research in Singapore." > > IHPC Values :: Impact :: Honesty :: Performance :: > Co-operation > This email is confidential and may be privileged. If you are not the > intended recipient, please delete it and notify us immediately. Please do > not copy or use it for any purpose, or disclose its contents to any other > person. Thank you. > > > ------------------------------ > > 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. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20111002/bc310c19/attachment.htm > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 52, Issue 3 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111006/508cb2bd/attachment-0001.htm
