[Pw_forum] About zero forces.
I think the forces are zero because of symmetry in the bulk. You should try vc-relax. On Wed, Apr 2, 2014 at 3:08 PM, Mutlu COLAKOGULLARI wrote: > Hello People, > > I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) > structural type. The relaxation is always finisihing after 1 scf cycle and > 0 bfgs step. The forces are always zero. I mean the system is not relaxing. > I googled the problem and I tried something in input, nevertheless I failed > for every try. What am I doing something wrong? Do you have any suggestion > or comment or web page? > I am using svn version with latest updates. > Here is my input file: > > &control > calculation = 'relax', > restart_mode = 'from_scratch', > pseudo_dir= '/home/mutlusan/Desktop/CoPt/pseudos', > outdir= '/home/mutlusan/Desktop/CoPt/outdir.CoPt', > prefix= 'CoPt', > tprnfor = .true. > tstress = .true. > wf_collect= .true. > !etot_conv_thr = 1.0D-12, > !forc_conv_thr = 1.0D-11 , > nstep = 300 , >disk_io = 'low' > / > &system >ibrav = 6, > celldm(1)= 7.182849031 !a=3.801 A > celldm(3)= 0.979479084 !c=3.723 A > ntyp = 2, > nat = 4, > ecutwfc = 85, > ecutrho = 850, > occupations = 'smearing' > smearing = 'mv' > degauss = 0.01 > nspin=2 > starting_magnetization(1)=0.5 > / > &electrons > conv_thr = 1.0d-8, > diagonalization = 'david' > diago_david_ndim = 8 > mixing_mode = 'plain' > mixing_beta = 0.7 > mixing_ndim = 8 > / > > &ions > ! upscale=100, > ion_dynamics = "bfgs", > bfgs_ndim = 8 > / > !CELL_PARAMETERS > ! 7.182849031 0.00 0.00 > ! 0.00 7.182849031 0.00 > ! 0.00 0.00 7.0355450393 > ATOMIC_SPECIES > Co58.9332 Co.pbe-sp-van.UPF > Pt 195.0800 Pt.pbe-n-van.UPF > ATOMIC_POSITIONS (crystal) > Co 0.00.00.0 > Co 0.50.50.0 > Pt 0.50.00.5 > Pt 0.00.50.5 > K_POINTS automatic > 8 8 8 1 1 1 > > I have attached the output file. > > with my best wishes, > > Mutlu. > __ > Mutlu COLAKOGULLARI > Phone : +90 (284) 235 1179 (ext: 1207) > Address : Trakya University >Sciences Faculty, Department of Physics, >Balkan Campus, (22100) Merkez - Edirne - TURKEY > Home page: http://goo.gl/DNXfNC > __ > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/c11b3fc5/attachment.html
[Pw_forum] About Zero Forces.
Hello People, I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) structural type. The relaxation is always finisihing after 1 scf cycle and 0 bfgs step. The forces are always zero. I mean the system is not relaxing. I googled the problem and I tried something in input, nevertheless I failed for every try. What am I doing something wrong? Do you have any suggestion or comment or web page? I am using svn version with latest updates. Here is my input file: &control calculation = 'relax', restart_mode = 'from_scratch', pseudo_dir= '/home/mutlusan/Desktop/CoPt/pseudos', outdir= '/home/mutlusan/Desktop/CoPt/outdir.CoPt', prefix= 'CoPt', tprnfor = .true. tstress = .true. wf_collect= .true. !etot_conv_thr = 1.0D-12, !forc_conv_thr = 1.0D-11 , nstep = 300 , disk_io = 'low' / &system ibrav = 6, celldm(1) = 7.182849031 !a=3.801 A celldm(3)= 0.979479084 !c=3.723 A ntyp = 2, nat = 4, ecutwfc = 85, ecutrho = 850, occupations = 'smearing' smearing = 'mv' degauss = 0.01 nspin = 2 starting_magnetization(1) = 0.5 / &electrons conv_thr = 1.0d-8, diagonalization = 'david' diago_david_ndim = 8 mixing_mode = 'plain' mixing_beta = 0.7 mixing_ndim = 8 / &ions ! upscale=100, ion_dynamics = "bfgs", bfgs_ndim = 8 / !CELL_PARAMETERS ! 7.182849031 0.00 0.00 ! 0.00 7.182849031 0.00 ! 0.00 0.00 7.0355450393 ATOMIC_SPECIES Co58.9332 Co.pbe-sp-van.UPF Pt 195.0800 Pt.pbe-n-van.UPF ATOMIC_POSITIONS (crystal) Co 0.00.00.0 Co 0.50.50.0 Pt 0.50.00.5 Pt 0.00.50.5 K_POINTS automatic 8 8 8 1 1 1 I have attached the output file. With my best wishes, Mutlu. __ Mutlu COLAKOGULLARI Phone : +90 (284) 235 1179 (ext: 1207) Address : Trakya University Sciences Faculty, Department of Physics, Balkan Campus, (22100) Merkez - Edirne - TURKEY Home page: http://goo.gl/DNXfNC __ -- next part -- A non-text attachment was scrubbed... Name: CoPt_tP4.out Type: text/x-pascal Size: 55993 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140402/5a19212a/attachment.bin
[Pw_forum] Restarting NEB
Dear QE users, I was performing a number of NEB calculations which got interrupted due to a power cut problem. There are a couple of doubts which I have at the moment. 1. Some of the calculations stopped when the power cut happened and are stuck at that point only. I need to use the restart mode to start the calculations from that point. What are the files which I should keep and which ones should I delete (any files in the tmp folder) to use the restart mode? Would the calculations restart if I just change the mode in the input file = '*restart*' and do not make any other change anywhere else and submit my cluster script to start my job? 2. Some of the calculations stopped when the power cut happened but when the power problem was sorted out and the cluster restarted, the calculations started automatically from scratch due to which I lost all my iterations of the past 20 days. Can someone help me figure out why this could have happened and what can I do to prevent this in case of any future problem? I would be extremely thankful if someone could help me sort out these issues. Thanks Mitul Mundra Final Year Dual Degree Student Department of Chemical Engineering IIT Kanpur -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/1ec77f40/attachment.html
[Pw_forum] projected band structure and Fermi surface calculation
Dear Bonfa', Thank you for providing the code, it is really helpful. I think the codes " if nspin > 1 : ..." need to be changed for the noncollinear case. In this case, nspin=4, but there is no spin component part in the xml file. On Tue, Apr 1, 2014 at 3:22 PM, Pietro Bonfa' wrote: > Dear Dr. Peng Chen, > > I made a very simple python script that parses projwfc.x xml output (a > file that is called atomic_proj.xml in the outdir directory) and writes > atomic orbital contributions to the eigenfunction at each kpoint (and > eigenvalues too). > I uploaded it here: https://gitorious.org/qe-stuff/aopbs/ > > You can use it to produce the kind of figures attached (Fe orbitals in > simple cubic Fe). > I used this script just for debugging purposes and never for data > analysis. Please check if it gives reliable outputs before using it. > > To get the figure attached you need to run a band structure calculation > and then use the projwfc.x postprocessing tool. > My script is very badly documented but it should easy to understand. > > If you find errors please let me know. > > Best regards, > Pietro Bonfa' > > > > On 03/31/2014 09:43 PM, Peng Chen wrote: > > Dear QE users, > > > > Is it possible to project band structure onto atoms like projected DOS? > > Eg. for the slab calculation, I am interested in how much the first > > layer atoms contributes to the surface band. For the heretostructure 1 > > monolayer A+substrate B, I am wondering how much A atoms contribute to > > the interface band structure. I tried k-resolved DOS, but the result > > image is too fuzzy to identify the bands. Any suggestions are greatly > > appreciated! > > > > Another problem is related to Fermi surface calculation. Can I calculate > > Fermi surface for a slab? I followed example08, but always get error: > > Error in routine irrek_nc (1): > > Internal problem with k points > > I think the only difference is that bulk is used in example08. > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Pietro Bonfa' - PhD student > Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" > Viale delle Scienze 7A > 43124 Parma - Italy > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/2660ff94/attachment.html
[Pw_forum] About zero forces.
Hi, very likely this is related with the symmetry of your starting configuration. By default, QE uses symmetry. All forces which must be zero by symmetry, are NOT computed but SET to zero. This is helpful because saves computing time, but can induce errors if the starting configuration as a higher symmetry than ?required?. If you are not sure that the symmetry of your starting configuration is too high, you can try to break it by moving one or more atoms in the unit cell, by a small quantity. Giovanni On 02 Apr 2014, at 11:38, Mutlu COLAKOGULLARI wrote: > Hello People, > > I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) > structural type. The relaxation is always finisihing after 1 scf cycle and 0 > bfgs step. The forces are always zero. I mean the system is not relaxing. I > googled the problem and I tried something in input, nevertheless I failed for > every try. What am I doing something wrong? Do you have any suggestion or > comment or web page? > I am using svn version with latest updates. > Here is my input file: > > &control > calculation = 'relax', > restart_mode = 'from_scratch', > pseudo_dir= '/home/mutlusan/Desktop/CoPt/pseudos', > outdir= '/home/mutlusan/Desktop/CoPt/outdir.CoPt', > prefix= 'CoPt', > tprnfor = .true. > tstress = .true. > wf_collect= .true. > !etot_conv_thr = 1.0D-12, > !forc_conv_thr = 1.0D-11 , > nstep = 300 , >disk_io = 'low' > / > &system >ibrav = 6, > celldm(1)= 7.182849031 !a=3.801 A > celldm(3)= 0.979479084 !c=3.723 A > ntyp = 2, >nat = 4, > ecutwfc = 85, > ecutrho = 850, > occupations = 'smearing' > smearing = 'mv' > degauss = 0.01 > nspin=2 > starting_magnetization(1)=0.5 > / > &electrons > conv_thr = 1.0d-8, > diagonalization = 'david' > diago_david_ndim = 8 > mixing_mode = 'plain' > mixing_beta = 0.7 > mixing_ndim = 8 > / > > &ions > ! upscale=100, > ion_dynamics = "bfgs", > bfgs_ndim = 8 > / > !CELL_PARAMETERS > ! 7.182849031 0.00 0.00 > ! 0.00 7.182849031 0.00 > ! 0.00 0.00 7.0355450393 > ATOMIC_SPECIES > Co58.9332 Co.pbe-sp-van.UPF > Pt 195.0800 Pt.pbe-n-van.UPF > ATOMIC_POSITIONS (crystal) > Co 0.00.00.0 > Co 0.50.50.0 > Pt 0.50.00.5 > Pt 0.00.50.5 > K_POINTS automatic > 8 8 8 1 1 1 > > I have attached the output file. > > with my best wishes, > > Mutlu. > __ > Mutlu COLAKOGULLARI > Phone : +90 (284) 235 1179 (ext: 1207) > Address : Trakya University >Sciences Faculty, Department of Physics, >Balkan Campus, (22100) Merkez - Edirne - TURKEY > Home page: http://goo.gl/DNXfNC > __ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/a32fe5f6/attachment.html
[Pw_forum] About zero forces.
Dear Mutlu, There are no degrees of freedom to relax, the system has such high a symmetry (P4/mm'm'?) that by that symmetry all the forces are zero. You have to break the symmetry by shifting the atoms if you want non-zero forces. If you want to relax the lattice vectors, please use calculation = 'vc-relax' Why do you assume that the forces should be non-zero? Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Wed, 2 Apr 2014, Mutlu COLAKOGULLARI wrote: > Hello People, > > I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) > structural type. The relaxation is always finisihing after 1 scf cycle and 0 > bfgs step. The forces are always zero. I mean the system is not relaxing. I > googled the problem and I tried something in input, nevertheless I failed > for every try. What am I doing something wrong? Do you have any suggestion > or comment or web page?? > I am using svn version with latest updates. > Here is my input file:? > > ?&control > ? ? calculation ? = 'relax', > ? ? restart_mode ?= 'from_scratch', > ? ? pseudo_dir ? ?= '/home/mutlusan/Desktop/CoPt/pseudos', > ? ? outdir ? ? ? ?= '/home/mutlusan/Desktop/CoPt/outdir.CoPt', > ? ? prefix ? ? ? ?= 'CoPt', > ? ? tprnfor ? ? ? = .true. > ? ? tstress ? ? ? = .true. > ? ? ?wf_collect ? ?= .true. > ! ? ?etot_conv_thr = 1.0D-12, > ! ? ?forc_conv_thr = 1.0D-11 , > ? ? ? ? ? ? nstep = 300 ?, > ? ? ? ? ? ?disk_io = 'low' > ?/ > ?&system > ? ? ? ? ? ?ibrav = 6, > ? ? ?celldm(1)= 7.182849031 !a=3.801 A > ? ? ?celldm(3)= 0.979479084 ?!c=3.723 A? > ? ? ? ? ? ? ntyp = 2, > ? ? ? ? ? ? ? nat = 4, > ? ? ? ? ? ecutwfc = 85, > ? ? ? ? ? ecutrho = 850, > ? ? ? occupations = 'smearing' > ? ? ? ? ?smearing = 'mv' > ? ? ? ? ? degauss = 0.01 > ?nspin=2 > ?starting_magnetization(1)=0.5 > ?/ > ?&electrons > ? ? conv_thr ? ? ? ? = 1.0d-8, > ? ? diagonalization ?= 'david' > ? ? diago_david_ndim = 8 > ? ? mixing_mode ? ? ?= 'plain' > ? ? mixing_beta ? ? ?= 0.7 > ? ? mixing_ndim ? ? ? = 8 > ?/ > > ?&ions > ! ? upscale=100, > ? ion_dynamics ? ? ?= "bfgs", > ? ? ? ? ? bfgs_ndim = 8 > / > !CELL_PARAMETERS? > ! ?7.182849031 ? 0.00 ? 0.00 ?? > ! ?0.00 ? 7.182849031 ? 0.00 ?? > ! ?0.00 ? 0.00 ? 7.0355450393? > ATOMIC_SPECIES > ? Co ? ?58.9332 ?Co.pbe-sp-van.UPF? > ? Pt ? 195.0800 ?Pt.pbe-n-van.UPF > ATOMIC_POSITIONS (crystal) > Co ? ? ? ? 0.0 ? ? ? ?0.0 ? ? ? ?0.0 > Co ? ? ? ? 0.5 ? ? ? ?0.5 ? ? ? ?0.0 > Pt ? ? ? ? 0.5 ? ? ? ?0.0 ? ? ? ?0.5 > Pt ? ? ? ? 0.0 ? ? ? ?0.5 ? ? ? ?0.5 > ? K_POINTS automatic > 8 8 8 1 1 1 > > I have attached the output file.? > > with my best wishes, > > ? ? ?Mutlu.? > __ > Mutlu COLAKOGULLARI > Phone ? ? : +90 (284) 235 1179 (ext: 1207) > Address ?: ?Trakya University > ? ? ? ? ? ? ? ?Sciences Faculty, ?Department of Physics, > ? ? ? ? ? ? ? ?Balkan Campus, (22100) Merkez - Edirne - TURKEY > Home page: http://goo.gl/DNXfNC > __ > >
[Pw_forum] The response matrix code
Dear all, I am new to work on the LDA+U calculations. Can you please tell me from where I can get the response matrix code. In Quantum Espresso code, I couln't find the file or the binary. Furthermore, do we have to apply the perturbation on each atom singly and then see the response of other atoms. Thanks and regards. Pankaj Pankaj Kumar Ph. D. Scholar School of Basic Sciences IIT Mandi Mob. 91-9736322824 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/44dddc3c/attachment.html
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
> omega( 1 - 3) =-16.6 [cm-1] --> T_1u G_15 G_4- I > I want to know among T_1u, G_15 and G_4- , which is belongs to that > imaginary one?. and This is due to which atom ?. It is a three-fold degenerate mode. These three symbols (T_1u G_15 G_4- I) represent this three-fold degenerate. > omega( 1) = -0.496826 [THz] = -16.572332 [cm-1] > ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) > ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) > ( -0.478986 0.00 -0.150606 0.00 0.012057 0.00 ) > ( -0.478907 0.00 -0.150581 0.00 0.012055 0.00 ) Omega 1?2? 3 are translation modes. Omit it.
[Pw_forum] About Zero Forces
Have you already tried to use vc-relax instead of relax? vc-relax = variable cell relaxation. relax = internal coordinates relaxation. I would say you have nothing to optimize in terms of internal coordinates: you are using a high simmetry crystal that is written in terms of the lattice parameter. Regards, Filipe On Wed, Apr 2, 2014 at 7:03 AM, Mutlu COLAKOGULLARI wrote: > > Hello People, > > I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) > structural type. The relaxation is always finisihing after 1 scf cycle and > 0 bfgs step. The forces are always zero. I mean the system is not relaxing. > I googled the problem and I tried something in input, nevertheless I failed > for every try. What am I doing something wrong? Do you have any suggestion > or comment or web page? > I am using svn version with latest updates. > Here is my input file: > > &control > calculation = 'relax', > restart_mode = 'from_scratch', > pseudo_dir= '/home/mutlusan/Desktop/CoPt/pseudos', > outdir= '/home/mutlusan/Desktop/CoPt/outdir.CoPt', > prefix= 'CoPt', > tprnfor = .true. > tstress = .true. > wf_collect= .true. > !etot_conv_thr = 1.0D-12, > !forc_conv_thr = 1.0D-11 , > nstep = 300 , >disk_io = 'low' > / > &system >ibrav = 6, > celldm(1)= 7.182849031 !a=3.801 A > celldm(3)= 0.979479084 !c=3.723 A > ntyp = 2, > nat = 4, > ecutwfc = 85, > ecutrho = 850, > occupations = 'smearing' > smearing = 'mv' > degauss = 0.01 > nspin=2 > starting_magnetization(1)=0.5 > / > &electrons > conv_thr = 1.0d-8, > diagonalization = 'david' > diago_david_ndim = 8 > mixing_mode = 'plain' > mixing_beta = 0.7 > mixing_ndim = 8 > / > > &ions > ! upscale=100, > ion_dynamics = "bfgs", > bfgs_ndim = 8 > / > !CELL_PARAMETERS > ! 7.182849031 0.00 0.00 > ! 0.00 7.182849031 0.00 > ! 0.00 0.00 7.0355450393 > ATOMIC_SPECIES > Co58.9332 Co.pbe-sp-van.UPF > Pt 195.0800 Pt.pbe-n-van.UPF > ATOMIC_POSITIONS (crystal) > Co 0.00.00.0 > Co 0.50.50.0 > Pt 0.50.00.5 > Pt 0.00.50.5 > K_POINTS automatic > 8 8 8 1 1 1 > > I have attached the output file. > > with my best wishes, > > Mutlu. > __ > Mutlu COLAKOGULLARI > Phone : +90 (284) 235 1179 (ext: 1207) > Address : Trakya University >Sciences Faculty, Department of Physics, >Balkan Campus, (22100) Merkez - Edirne - TURKEY > Home page: http://goo.gl/DNXfNC > __ > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- _ Filipe Camargo Dalmatti Alves Lima PhD Student University of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. Phones:(11) 3091-6881 (USP) (11) 97408-2755 (Vivo) -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/4895dc7f/attachment.html
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
; > >> > > > >> > Mode symmetry, O_h (m-3m) point group: > > >> > omega( 1 - 3) =-16.6 [cm-1] --> T_1u G_15 > > G_4- I > > >> > omega( 4 - 6) =122.3 [cm-1] --> T_1u G_15 > > G_4- I > > >> > omega( 7 - 9) =145.0 [cm-1] --> T_2g G_25' > > G_5+ R > > >> > omega( 10 - 12) =258.5 [cm-1] --> T_1u G_15 > > G_4- I > > >> > > > >> > Here i am attaching the case.agr file > > >> > > > >> > Here all acoustic modes are given with same frequency. > > How can know that > > >> > particular mode name. > > >> > > > >> > > > >> > My system is X2YZ type. How can i know this imaginary > > mode is due to > > >> > which > > >> > atom. I plotted partial phonon density of states also. > > But all atoms are > > >> > giving same contribution in this acoustic mode region. > > >> > > > >> > Thank you in advance. > > >> > > > >> > > > >> > > > >> > ___ > > >> > Pw_forum mailing list > > >> > Pw_forum at pwscf.org > > >> > http://pwscf.org/mailman/listinfo/pw_forum > > >> > > >> > > >> > > >> -- > > >> > > >> Hui Wang > > >> School of physics, Henan University of Science and > > Technology, Henan, > > >> China > > >> ___ > > >> Pw_forum mailing list > > >> Pw_forum at pwscf.org > > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > > > > > > > > > > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > -- > > > > Hui Wang > > School of physics, Henan University of Science and Technology, > > Henan, China > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/a3b0122a/attachment.html
[Pw_forum] About Zero Forces
Hello People, I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) structural type. The relaxation is always finisihing after 1 scf cycle and 0 bfgs step. The forces are always zero. I mean the system is not relaxing. I googled the problem and I tried something in input, nevertheless I failed for every try. What am I doing something wrong? Do you have any suggestion or comment or web page?? I am using svn version with latest updates. Here is my input file:? ?&control ? ? calculation ? = 'relax', ? ? restart_mode ?= 'from_scratch', ? ? pseudo_dir ? ?= '/home/mutlusan/Desktop/CoPt/pseudos', ? ? outdir ? ? ? ?= '/home/mutlusan/Desktop/CoPt/outdir.CoPt', ? ? prefix ? ? ? ?= 'CoPt', ? ? tprnfor ? ? ? = .true. ? ? tstress ? ? ? = .true. ? ? ?wf_collect ? ?= .true. ! ? ?etot_conv_thr = 1.0D-12, ! ? ?forc_conv_thr = 1.0D-11 , ? ? ? ? ? ? nstep = 300 ?, ? ? ? ? ? ?disk_io = 'low' ?/ ?&system ? ? ? ? ? ?ibrav = 6, ? ? ?celldm(1)= 7.182849031 !a=3.801 A ? ? ?celldm(3)= 0.979479084 ?!c=3.723 A? ? ? ? ? ? ? ntyp = 2, ? ? ? ? ? ? ? nat = 4, ? ? ? ? ? ecutwfc = 85, ? ? ? ? ? ecutrho = 850, ? ? ? occupations = 'smearing' ? ? ? ? ?smearing = 'mv' ? ? ? ? ? degauss = 0.01 ?nspin=2 ?starting_magnetization(1)=0.5 ?/ ?&electrons ? ? conv_thr ? ? ? ? = 1.0d-8, ? ? diagonalization ?= 'david' ? ? diago_david_ndim = 8 ? ? mixing_mode ? ? ?= 'plain' ? ? mixing_beta ? ? ?= 0.7 ? ? mixing_ndim ? ? ? = 8 ?/ ?&ions ! ? upscale=100, ? ion_dynamics ? ? ?= "bfgs", ? ? ? ? ? bfgs_ndim = 8 / !CELL_PARAMETERS? ! ?7.182849031 ? 0.00 ? 0.00 ?? ! ?0.00 ? 7.182849031 ? 0.00 ?? ! ?0.00 ? 0.00 ? 7.0355450393? ATOMIC_SPECIES ? Co ? ?58.9332 ?Co.pbe-sp-van.UPF? ? Pt ? 195.0800 ?Pt.pbe-n-van.UPF ATOMIC_POSITIONS (crystal) Co ? ? ? ? 0.0 ? ? ? ?0.0 ? ? ? ?0.0 Co ? ? ? ? 0.5 ? ? ? ?0.5 ? ? ? ?0.0 Pt ? ? ? ? 0.5 ? ? ? ?0.0 ? ? ? ?0.5 Pt ? ? ? ? 0.0 ? ? ? ?0.5 ? ? ? ?0.5 ? K_POINTS automatic 8 8 8 1 1 1 I have attached the output file.? with my best wishes, ? ? ?Mutlu.? __ Mutlu COLAKOGULLARI Phone ? ? : +90 (284) 235 1179 (ext: 1207) Address ?: ?Trakya University ? ? ? ? ? ? ? ?Sciences Faculty, ?Department of Physics, ? ? ? ? ? ? ? ?Balkan Campus, (22100) Merkez - Edirne - TURKEY Home page: http://goo.gl/DNXfNC __ ------ next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/48f94b5a/attachment.html -- next part -- A non-text attachment was scrubbed... Name: CoPt_tP4.out Type: application/octet-stream Size: 55994 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140402/48f94b5a/attachment.obj
[Pw_forum] About zero forces.
Hello People, I want to relax CoPt bulk material. It has face-centered tetragonal (tP4) structural type. The relaxation is always finisihing after 1 scf cycle and 0 bfgs step. The forces are always zero. I mean the system is not relaxing. I googled the problem and I tried something in input, nevertheless I failed for every try. What am I doing something wrong? Do you have any suggestion or comment or web page?? I am using svn version with latest updates. Here is my input file:? ?&control ? ? calculation ? = 'relax', ? ? restart_mode ?= 'from_scratch', ? ? pseudo_dir ? ?= '/home/mutlusan/Desktop/CoPt/pseudos', ? ? outdir ? ? ? ?= '/home/mutlusan/Desktop/CoPt/outdir.CoPt', ? ? prefix ? ? ? ?= 'CoPt', ? ? tprnfor ? ? ? = .true. ? ? tstress ? ? ? = .true. ? ? ?wf_collect ? ?= .true. ! ? ?etot_conv_thr = 1.0D-12, ! ? ?forc_conv_thr = 1.0D-11 , ? ? ? ? ? ? nstep = 300 ?, ? ? ? ? ? ?disk_io = 'low' ?/ ?&system ? ? ? ? ? ?ibrav = 6, ? ? ?celldm(1)= 7.182849031 !a=3.801 A ? ? ?celldm(3)= 0.979479084 ?!c=3.723 A? ? ? ? ? ? ? ntyp = 2, ? ? ? ? ? ? ? nat = 4, ? ? ? ? ? ecutwfc = 85, ? ? ? ? ? ecutrho = 850, ? ? ? occupations = 'smearing' ? ? ? ? ?smearing = 'mv' ? ? ? ? ? degauss = 0.01 ?nspin=2 ?starting_magnetization(1)=0.5 ?/ ?&electrons ? ? conv_thr ? ? ? ? = 1.0d-8, ? ? diagonalization ?= 'david' ? ? diago_david_ndim = 8 ? ? mixing_mode ? ? ?= 'plain' ? ? mixing_beta ? ? ?= 0.7 ? ? mixing_ndim ? ? ? = 8 ?/ ?&ions ! ? upscale=100, ? ion_dynamics ? ? ?= "bfgs", ? ? ? ? ? bfgs_ndim = 8 / !CELL_PARAMETERS? ! ?7.182849031 ? 0.00 ? 0.00 ?? ! ?0.00 ? 7.182849031 ? 0.00 ?? ! ?0.00 ? 0.00 ? 7.0355450393? ATOMIC_SPECIES ? Co ? ?58.9332 ?Co.pbe-sp-van.UPF? ? Pt ? 195.0800 ?Pt.pbe-n-van.UPF ATOMIC_POSITIONS (crystal) Co ? ? ? ? 0.0 ? ? ? ?0.0 ? ? ? ?0.0 Co ? ? ? ? 0.5 ? ? ? ?0.5 ? ? ? ?0.0 Pt ? ? ? ? 0.5 ? ? ? ?0.0 ? ? ? ?0.5 Pt ? ? ? ? 0.0 ? ? ? ?0.5 ? ? ? ?0.5 ? K_POINTS automatic 8 8 8 1 1 1 I have attached the output file.? with my best wishes, ? ? ?Mutlu.? __ Mutlu COLAKOGULLARI Phone ? ? : +90 (284) 235 1179 (ext: 1207) Address ?: ?Trakya University ? ? ? ? ? ? ? ?Sciences Faculty, ?Department of Physics, ? ? ? ? ? ? ? ?Balkan Campus, (22100) Merkez - Edirne - TURKEY Home page: http://goo.gl/DNXfNC __ ------ next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/c88ce0d5/attachment.html -- next part -- A non-text attachment was scrubbed... Name: CoPt_tP4.out Type: application/octet-stream Size: 55994 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140402/c88ce0d5/attachment.obj
[Pw_forum] PROBLEM WITH PP.X
Dear All Recently i did both scf,nscf,dos,pdos of both trigonal (with five atoms in primitive cell) and hexagonal(with fifteen atoms in conventional cell) structures of ternary tetradymite Bi2Te2S and Bi2Te2Se with the atomic coordinates taking from http://materials.duke.edu/awrapper.html and got results similar with some literatures.But anytime i try to perform the "POST PROCESSING CALCULATIONS" with pp.x i got this error [ Program POST-PROC v.4.3.2 starts on 1Apr2014 at 23: 9:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO %% from pp_check_file : error # 2 file /home/alhas/Alhas/espresso-4.3.2/bin/pwscf.save not found %% stopping ...] From my pp.out file please can anybody tell me where my mistakes are??? some of my inputs files are attarched &inputpp outdir = '/home/alhas/Alhas/espresso-4.3.2/bin/' , filplot = 'Bi2Te2SeFR.charge' plot_num= 0 / &plot nfile=1 filepp(1)='Bi2Te2SeFR.charge' iflag=2 output_format=3 e1(1)=-0.707106781, e1(2)=0.707106781, e1(3)=0.0, e2(1)=0.0, e2(2)=0.0, e2(3)=1.0, x0(1)=-0.0, x0(2)=0.0, x0(3)=0.0, nx=150, ny=150 fileout='Bi2Te2SeFR.xsf' / control calculation='scf' restart_mode='from_scratch', prefix='Bi2Te2SeFR', tstress = .true. verbosity = 'high' tprnfor = .true. pseudo_dir = '/home/alhas/Alhas/espresso-4.3.2/pseudo/' , outdir= '/home/alhas/Alhas/espresso-4.3.2/bin/' , / &system ibrav = 5, celldm(1)= 19.379, celldm(4) = 0.912912554, nat = 5, ntyp= 3, nbnd =150, tot_charge = 0.00, occupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , nspin = 2, starting_magnetization = 0.2, ecutwfc = 40, ecutrho = 400, / &ELECTRONS conv_thr = 1.0d-8 startingwfc = 'atomic' , mixing_mode = 'plain' , mixing_beta = 0.7 , / ATOMIC_SPECIES Bi 208.9804 Bi.pz-hgh.UPF Te 127.6Te.pz-bhs.UPF Se 32.065 Se.pz-bhs.UPF ATOMIC_POSITIONS (crystal) Bi 0.609047 0.609047 0.609047 Bi 0.390952 0.390952 0.390952 Te 0.220850 0.220850 0.220850 Te 0.779150 0.779150 0.779150 Se 0.00 0.00 0.00 K_POINTS (automatic) 15 15 1 0 0 0 &control calculation='scf' restart_mode='from_scratch', prefix='Bi2Te2SeFR', tstress = .true. tprnfor = .true. pseudo_dir = '/home/alhas/Alhas/espresso-4.3.2/pseudo/' , outdir= '/home/alhas/Alhas/espresso-4.3.2/bin/' , / &system ibrav = 5, celldm(1)= 19.379, celldm(4) = 0.912912554, nat = 5, ntyp= 3, tot_charge = 0.00, occupations = 'smearing' , degauss = 0.02 , smearing = 'marzari-vanderbilt' , nspin = 2, starting_magnetization = 0.2, ecutwfc = 40, ecutrho = 400, / &ELECTRONS conv_thr = 1.0d-8 startingwfc = 'atomic' , mixing_mode = 'plain' , mixing_beta = 0.7 , / ATOMIC_SPECIES Bi 208.9804 Bi.pz-hgh.UPF Te 127.6Te.pz-bhs.UPF Se 32.065 Se.pz-bhs.UPF ATOMIC_POSITIONS (crystal) Bi 0.609047 0.609047 0.609047 Bi 0.390952 0.390952 0.390952 Te 0.220850 0.220850 0.220850 Te 0.779150 0.779150 0.7791500000 Se 0.00 0.00 0.00 K_POINTS (automatic) 8 8 1 0 0 0 please your contributions is highly needed -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140402/415a47f5/attachment.html
