[QE-users] Quantum ESPRESSO Partial charges?
Hi all I need to obtain partial charge on per atom in my structure with quantum espresso. Is it possible? can enyone help me? Best regards, Sabike Ghasemi, PhD student, Iran. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] not converge with BLYP-D3
Hi all,
i used following input and changed ecut from 40 to 400, but total energy not
converged yet.
can you help me?
calculation = "scf"
forc_conv_thr = 1.0e-04
max_seconds = 8.64000e+04
nstep = 1000
outdir = "./out"
prefix = "S"
pseudo_dir = "./"
restart_mode = "from_scratch"
tprnfor = .TRUE.
tstress = .TRUE.
verbosity = "high"
/
a =
b =
c =
ibrav =
nat = 12
ntyp = 2
ecutrho = 400
ecutwfc = 40
input_dft = "BLYP"
vdw_corr = "Grimme-D3"
assume_isolated = "2D",
/
conv_thr = 1.0e-08
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
4 4 1 0 0 0
ATOMIC_SPECIES
ATOMIC_POSITIONS {angstrom}
best regards,
sabike ghasemi, phd student, Damghan university
___
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[QE-users] calculation of magnetic permeability tensor
hi all i want to calculate magnetic permeability tensor with qe. can you help me? best regards, sabike ghasemi,phd student,damghan university,Iran. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] error in phonon calaculation
hi all, after calculating scf for a 2d material,i did phonon calculation.i faced wih error. my input file : phonons of .. at Gamma tr2_ph=1.0d-12, prefix = ".." epsil=.true., trans=.true., ! lraman=.true., !elop=.true., zeu=.true., zue=.true., amass(1)= .. amass(2)=.. outdir='./out', fildyn='..dynG', fildrho='...drho', / 0.0 0.0 0.0 Error in routine davcio (30): error while writing from file "/scratch/antwerpen/201/vsc20106/Ghasemi/ice-h/dielectricconstant/./out/_ph0/ice.ebar1" do everyone help me? sabike ghsemi phd student, damghan university, Iran ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] dilectric constant
thank you for reply,i will do your suggestion. From: "Stefano Baroni" To: "Quantum Espresso users Forum" Sent: Saturday, June 1, 2019 11:06:57 PM Subject: Re: [QE-users] dilectric constant ... of course, I meant “one”, not “zero” ... SB ___ Stefano Baroni, Trieste -- [ http://stefano.baroni.me/ | http://stefano.baroni.me ] On 1 Jun 2019, at 13:17, Stefano Baroni < [ mailto:bar...@sissa.it | bar...@sissa.it ] > wrote: Not sure what you want to compute, but the dielectric constant of a 2D material is either zero or ill-defined, according to how you see it. Try for yourself what happens by doubling the interplanar spacing, which should not matter if you are interested in the properties of an isolated 2D sheet. SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 1 Jun 2019, at 12:53, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: BQ_BEGIN hi all, i did PHONONIC calculation and DYNMAT calculation for calculating of dielectric constant of a 2d material. my out file is: Program DYNMAT v.6.3MaX starts on 1Jun2019 at 20: 7:51 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 [ callto:21 395502 (2009 | 21 395502 (2009 ] ); "P. Giannozzi et al., J. Phys.:Condens. Matter [ callto:29 465901 (2017 | 29 465901 (2017 ] ); URL [ http://www.quantum-espresso.org/ | http://www.quantum-espresso.org ] ", in publications or presentations arising from this work. More details at [ http://www.quantum-espresso.org/quote | http://www.quantum-espresso.org/quote ] Parallel version (MPI), running on 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading Dynamical Matrix from file ice.dynG ...Force constants read ...epsilon and Z* read A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.957978 for Clausius-Mossotti correction [ callto:8.324588 0.005349 | 8.324588 0.005349 ] 0.014641 [ callto:0.005349 8.319854 | 0.005349 8.319854 ] 0.008335 [ callto:0.014643 0.008337 | 0.014643 0.008337 ] 4.733133 IR activities are in (D/A)^2/amu units # mode [cm-1] [THz] IR [ callto:1 68.10 2.0416 | 1 68.10 2.0416 ] 0.0390 [ callto:2 92.11 2.7615 | 2 92.11 2.7615 ] 0.0437 [ callto:3 105.83 3.1728 | 3 105.83 3.1728 ] 0.0170 [ callto:4 118.67 3.5575 | 4 118.67 3.5575 ] 0.0073 [ callto:5 143.19 4.2926 | 5 143.19 4.2926 ] 0.0184 [ callto:6 174.06 5.2181 | 6 174.06 5.2181 ] 0.0166 [ callto:7 188.29 5.6449 | 7 188.29 5.6449 ] 0.0220 [ callto:8 197.18 5.9112 | 8 197.18 5.9112 ] 0.0728 [ callto:9 210.77 6.3186 | 9 210.77 6.3186 ] 0.1032 [ callto:10 222.12 6.6589 | 10 222.12 6.6589 ] 0.1143 [ callto:11 242.57 7.2720 | 11 242.57 7.2720 ] 0.0639 [ callto:12 259.72 7.7863 | 12 259.72 7.7863 ] 0.6321 [ callto:13 284.43 8.5270 | 13 284.43 8.5270 ] 0.0361 [ callto:14 344.19 10.3186 | 14 344.19 10.3186 ] 0.1235 [ callto:15 349.74 10.4849 | 15 349.74 10.4849 ] 0.2905 [ callto:16 401.58 12.0390 | 16 401.58 12.0390 ] 0.2049 [ callto:17 459.16 13.7654 | 17 459.16 13.7654 ] 3.0010 [ callto:18 485.68 14.5603 | 18 485.68 14.5603 ] 0.1163 [ callto:19 512.01 15.3497 | 19 512.01 15.3497 ] 7.3524 [ callto:20 547.15 16.4031 | 20 547.15 16.4031 ] 0.0176 [ callto:21 572.56 17.1649 | 21 572.56 17.1649 ] 1.6482 [ callto:22 578.65 17.3474 | 22 578.65 17.3474 ] 3.4530 [ callto:23 655.06 19.6383 | 23 655.06 19.6383 ] 0.0721 [ callto:24 669.05 20.0576 | 24 669.05 20.0576 ] 8.1208 [ callto:25 1615.69 48.4370 | 25 1615.69 48.4370 ] 3.8476 [ callto:26 1618.08 48.5088 | 26 1618.08 48.5088 ] 1.0009 [ callto:27 1621.49 48.6109 | 27 1621.49 48.6109 ] 2.5108 [ callto:28 1702.50 51.0397 | 28 1702.50 51.0397 ] 0.0050 [ callto:29 3538.51 106.0819 | 29 3538.51 106.0819 ] 9.6552 [ callto:30 3553.03 106.5171 | 30 3553.03 106.5171 ] 22.1032 [ callto:31 3594.79 107.7691 | 31 3594.79 107.7691 ] 3.9027 [ callto:32 3606.19 108.1109 | 32 3606.19 108.1109 ] 0.7098 [ callto:33 3678.64 110.2830 | 33 3678.64 110.2830 ] 0.1321 [ callto:34 3690.93 110.6514 | 34 3690.93 110.6514 ] 4.7531 [ callto:35 3694.76 110.7662 | 35 3694.76 110.7662 ] 17.1649 [ callto:36 3712.49 111.2976 | 36 3712.49 111.2976 ] 7.8939 Electronic dielectric permittivity tensor (F/m units) [ callto:1.153734 0.99 | 1.153734 0.99 ] 0.000270 [ callto:0.99 1.153647 | 0.99 1.153647 ] 0.000154 [ callto:0.000270 0.000154 | 0.000270 0.000154 ] 1.087409 ... with zone-center polar mode contributions [ callto:1.319859 0.006043 | 1.319859 0.006043 ] 0.059567 [ callto:0.006043 1.280091 | 0.006043 1.280091 ] 0.002674
[QE-users] dilectric constant
hi all, i did PHONONIC calculation and DYNMAT calculation for calculating of dielectric constant of a 2d material. my out file is: Program DYNMAT v.6.3MaX starts on 1Jun2019 at 20: 7:51 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 [ callto:21 395502 (2009 | 21 395502 (2009 ] ); "P. Giannozzi et al., J. Phys.:Condens. Matter [ callto:29 465901 (2017 | 29 465901 (2017 ] ); URL [ http://www.quantum-espresso.org/ | http://www.quantum-espresso.org ] ", in publications or presentations arising from this work. More details at [ http://www.quantum-espresso.org/quote | http://www.quantum-espresso.org/quote ] Parallel version (MPI), running on 4 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading Dynamical Matrix from file ice.dynG ...Force constants read ...epsilon and Z* read A direction for q was not specified:TO-LO splitting will be absent Polarizability (A^3 units) multiply by 0.957978 for Clausius-Mossotti correction [ callto:8.324588 0.005349 | 8.324588 0.005349 ] 0.014641 [ callto:0.005349 8.319854 | 0.005349 8.319854 ] 0.008335 [ callto:0.014643 0.008337 | 0.014643 0.008337 ] 4.733133 IR activities are in (D/A)^2/amu units # mode [cm-1] [THz] IR [ callto:1 68.10 2.0416 | 1 68.10 2.0416 ] 0.0390 [ callto:2 92.11 2.7615 | 2 92.11 2.7615 ] 0.0437 [ callto:3 105.83 3.1728 | 3 105.83 3.1728 ] 0.0170 [ callto:4 118.67 3.5575 | 4 118.67 3.5575 ] 0.0073 [ callto:5 143.19 4.2926 | 5 143.19 4.2926 ] 0.0184 [ callto:6 174.06 5.2181 | 6 174.06 5.2181 ] 0.0166 [ callto:7 188.29 5.6449 | 7 188.29 5.6449 ] 0.0220 [ callto:8 197.18 5.9112 | 8 197.18 5.9112 ] 0.0728 [ callto:9 210.77 6.3186 | 9 210.77 6.3186 ] 0.1032 [ callto:10 222.12 6.6589 | 10 222.12 6.6589 ] 0.1143 [ callto:11 242.57 7.2720 | 11 242.57 7.2720 ] 0.0639 [ callto:12 259.72 7.7863 | 12 259.72 7.7863 ] 0.6321 [ callto:13 284.43 8.5270 | 13 284.43 8.5270 ] 0.0361 [ callto:14 344.19 10.3186 | 14 344.19 10.3186 ] 0.1235 [ callto:15 349.74 10.4849 | 15 349.74 10.4849 ] 0.2905 [ callto:16 401.58 12.0390 | 16 401.58 12.0390 ] 0.2049 [ callto:17 459.16 13.7654 | 17 459.16 13.7654 ] 3.0010 [ callto:18 485.68 14.5603 | 18 485.68 14.5603 ] 0.1163 [ callto:19 512.01 15.3497 | 19 512.01 15.3497 ] 7.3524 [ callto:20 547.15 16.4031 | 20 547.15 16.4031 ] 0.0176 [ callto:21 572.56 17.1649 | 21 572.56 17.1649 ] 1.6482 [ callto:22 578.65 17.3474 | 22 578.65 17.3474 ] 3.4530 [ callto:23 655.06 19.6383 | 23 655.06 19.6383 ] 0.0721 [ callto:24 669.05 20.0576 | 24 669.05 20.0576 ] 8.1208 [ callto:25 1615.69 48.4370 | 25 1615.69 48.4370 ] 3.8476 [ callto:26 1618.08 48.5088 | 26 1618.08 48.5088 ] 1.0009 [ callto:27 1621.49 48.6109 | 27 1621.49 48.6109 ] 2.5108 [ callto:28 1702.50 51.0397 | 28 1702.50 51.0397 ] 0.0050 [ callto:29 3538.51 106.0819 | 29 3538.51 106.0819 ] 9.6552 [ callto:30 3553.03 106.5171 | 30 3553.03 106.5171 ] 22.1032 [ callto:31 3594.79 107.7691 | 31 3594.79 107.7691 ] 3.9027 [ callto:32 3606.19 108.1109 | 32 3606.19 108.1109 ] 0.7098 [ callto:33 3678.64 110.2830 | 33 3678.64 110.2830 ] 0.1321 [ callto:34 3690.93 110.6514 | 34 3690.93 110.6514 ] 4.7531 [ callto:35 3694.76 110.7662 | 35 3694.76 110.7662 ] 17.1649 [ callto:36 3712.49 111.2976 | 36 3712.49 111.2976 ] 7.8939 Electronic dielectric permittivity tensor (F/m units) [ callto:1.153734 0.99 | 1.153734 0.99 ] 0.000270 [ callto:0.99 1.153647 | 0.99 1.153647 ] 0.000154 [ callto:0.000270 0.000154 | 0.000270 0.000154 ] 1.087409 ... with zone-center polar mode contributions [ callto:1.319859 0.006043 | 1.319859 0.006043 ] 0.059567 [ callto:0.006043 1.280091 | 0.006043 1.280091 ] 0.002674 [ callto:0.059567 0.002674 | 0.059567 0.002674 ] 1.183898 DYNMAT : 0.08s CPU 0.12s WALL This run was terminated on: 20: 7:51 1Jun2019 =--= JOB DONE. =--= in my out file two dielectric tansors are calculated. the first is electronic part(infinite dielectric constant) and the second is total part(ionic and electronic partition). however,my question : why is non-diagonal elements nonzero? is my calculation wrong? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] vc-relax
thank you very much for your answer, i try it.but i set cell_dofree='2Dxy' , because i need to fix cell parameter. in z direct. From: "Giovani Rech" To: "Quantum Espresso users Forum" Sent: Friday, May 24, 2019 3:51:59 PM Subject: Re: [QE-users] vc-relax Hi Sabike, Try using cell_dofree = 'ibrav' in your input file. You can find the explanation of this option in the [ https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1023 | pw.x input description ] . Giovani Rech, Universidade de Caxias do Sul Caxias do Sul, Brazil On Fri, May 24, 2019 at 7:22 AM Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: hi all, I did vc-relax for a tetragonal crystal structure, after diong it, structure convert to orthorhombic. do it is correct? i expect stucture be tetragonal after vcrelax. phd student,damghan university,iran sabike ghasemi ___ Quantum ESPRESSO is supported by MaX ( [ http://www.max-centre.eu/quantum-espresso | www.max-centre.eu/quantum-espresso ] ) users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] vc-relax
hi all, I did vc-relax for a tetragonal crystal structure, after diong it, structure convert to orthorhombic. do it is correct? i expect stucture be tetragonal after vcrelax. phd student,damghan university,iran sabike ghasemi ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] error
hi Ari thanks for your reply. - Original Message - From: "Ari Paavo Seitsonen" To: "Quantum Espresso users Forum" Sent: Sunday, January 20, 2019 5:30:35 PM Subject: Re: [QE-users] error Hello Sabike, Is there a reason why you do not want to use a more modern version of Quantum ESPRESSO? I seem to remember such errors myself on some computers, but it was some time ago (and vanished when the 6.x versions came available and I used GCC/GFORTRAN/Open-MPI/OpenBLAS to compile the code). You did not provide any input file - it is still up to us to guess for what you have in your input file. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Ecole Normale Supérieure (ENS), Département de Chimie, Paris Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935 On Sun, 20 Jan 2019, Sabike Ghasemi wrote: > hi paolo > i use 5.2.0 and have 3 input,2 input for minimizing electron wave functional > and 1 input for md, i did it on my cluster with version 5.0.2 without > eror,but on the > other cluster with version 5.2.0 with erro. > > ___ > From: "Paolo Giannozzi" > To: "Quantum Espresso users Forum" > Sent: Sunday, January 20, 2019 12:19:19 PM > Subject: Re: [QE-users] error > > On Sun, Jan 20, 2019 at 4:35 AM Sabike Ghasemi wrote: > > do everyone help me? > > > no, nobody will help you, because you did not provide enough information: > your code version, how you run your code, with which input. > > Paolo > > # FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=1) > # ERROR IN: iotk_write_dat (iotk_dat+COMPLEX2_0.f90:1013) > # CVS Revision: 1.27 > > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 > [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 > : > system msg for write_line failure : Bad file descriptor > > # FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=1) > # ERROR IN: iotk_getline (iotk_scan.f90:947) > # CVS Revision: 1.23 > # > iostat=-1 > # ERROR IN: iotk_scan_tag (iotk_scan.f90:593) > # CVS Revision: 1.23 > # ERROR IN: iotk_scan (iotk_scan.f90:821) > # CVS Revision: 1.23 > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) > # CVS Revision: 1.23 > # foundl > # ERROR IN: iotk_close_read (iotk_files.f90:746) > # CVS Revision: 1.20 > > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 > [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 > : > system msg for write_line failure : Bad file descriptor > > > best regards, > sabike ghasemi,phd student,iran > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > ___ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] error
hi paolo i use 5.2.0 and have 3 input,2 input for minimizing electron wave functional and 1 input for md, i did it on my cluster with version 5.0.2 without eror,but on the other cluster with version 5.2.0 with erro. From: "Paolo Giannozzi" To: "Quantum Espresso users Forum" Sent: Sunday, January 20, 2019 12:19:19 PM Subject: Re: [QE-users] error On Sun, Jan 20, 2019 at 4:35 AM Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: do everyone help me? no, nobody will help you, because you did not provide enough information: your code version, how you run your code, with which input. Paolo # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_write_dat (iotk_dat+COMPLEX2_0.f90:1013) # CVS Revision: 1.27 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 : system msg for write_line failure : Bad file descriptor # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_getline (iotk_scan.f90:947) # CVS Revision: 1.23 # iostat=-1 # ERROR IN: iotk_scan_tag (iotk_scan.f90:593) # CVS Revision: 1.23 # ERROR IN: iotk_scan (iotk_scan.f90:821) # CVS Revision: 1.23 # ERROR IN: iotk_scan_end (iotk_scan.f90:241) # CVS Revision: 1.23 # foundl # ERROR IN: iotk_close_read (iotk_files.f90:746) # CVS Revision: 1.20 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 : system msg for write_line failure : Bad file descriptor best regards, sabike ghasemi,phd student,iran ___ users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] error
hi all, i want to did cp.x for simulating with qe on cluster , but i face error. do everyone help me? # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_write_dat (iotk_dat+COMPLEX2_0.f90:1013) # CVS Revision: 1.27 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 : system msg for write_line failure : Bad file descriptor # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_getline (iotk_scan.f90:947) # CVS Revision: 1.23 # iostat=-1 # ERROR IN: iotk_scan_tag (iotk_scan.f90:593) # CVS Revision: 1.23 # ERROR IN: iotk_scan (iotk_scan.f90:821) # CVS Revision: 1.23 # ERROR IN: iotk_scan_end (iotk_scan.f90:241) # CVS Revision: 1.23 # foundl # ERROR IN: iotk_close_read (iotk_files.f90:746) # CVS Revision: 1.20 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1 : system msg for write_line failure : Bad file descriptor best regards, sabike ghasemi,phd student,iran ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Fwd: dipole moment of isolated water molecule
From: "Sabike Ghasemi"
To: "Quantum Espresso users Forum"
Sent: Sunday, January 6, 2019 2:21:04 AM
Subject: [QE-users] dipole moment of isolated water molecule
hi all
i calculated dipole moment of isolated water molecule with tefield keyword in
qe.i gain it 1.7543 debye. it is approximately true.my input file and my output
file is:
calculation = "scf"
dipfield = .TRUE.
disk_io = "default"
iprint = 1
max_seconds = 8.64000e+04
nstep = 100
outdir = "./tmp3/"
prefix = "H2Otest"
pseudo_dir = "./"
restart_mode = "from_scratch"
tefield = .TRUE.
title = "H2Otest"
tprnfor = .TRUE.
verbosity = "high"
/
a = 10
degauss = 1.0e-02
ecutrho = 520
ecutwfc = 130
ibrav = 1
nat = 3
ntyp = 2
occupations = "smearing"
smearing = "gaussian"
edir = 3
emaxpos = 0.9
eopreg = 0.2
eamp = 0.0e+00
/
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
3 3 3 0 0 0
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
O 5 5 5
H 5 4.209 5.563
H 5 5.791 5.563
scf correction = -0.00195330 Ry
smearing contrib. (-TS) = -0. Ry
iteration # 6 ecut= 130.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 7.81E-08, avg # of iterations = 6.6
negative rho (up, down): 0.438E-04 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole 0.0027 Ry au, 0.0068 Debye
Ion. dipole 0.0040 Ry au, 0.0101 Debye
Dipole 0.6902 Ry au, 1.7543 Debye
Dipole field 0.0013 Ry au
Potential amp. -0.0389 Ry
Total length 15.1178 bohr
total cpu time spent up to now is 152.0 secs
End of self-consistent calculation
k = 0. 0. 0. (168933 PWs) bands (ev):
-25.1105 -13.2479 -8.9087 -7.0939 -1.0094 0.4990 0.6919 1.0874
occupation numbers
1. 1. 1. 1. 0. 0. 0. 0.
but i want to calculate it with lelfield keyword.i did it but i can not
calculate dipole moment on output. my input file an my output file is:
calculation = "scf"
disk_io = "default"
iprint = 1
max_seconds = 8.64000e+04
nstep = 100
outdir = "./tmp1/"
prefix = "H2Otest"
pseudo_dir = "./"
restart_mode = "from_scratch"
lelfield = .true.
title = "H2Otest"
tprnfor = .TRUE.
verbosity = "high"
/
a = 10
degauss = 1.0e-02
ecutrho = 520
ecutwfc = 130
ibrav = 1
nat = 3
ntyp = 2
occupations = "fixed"
/
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
efield_cart(1)=0
efield_cart(2)=0
efield_cart(3)=0
/
K_POINTS {automatic}
3 3 3 0 0 0
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
O 5 5 5
H 5 4.209 5.563
H 5 5.791 5.563
iteration # 8 ecut= 130.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-08, avg # of iterations = 2.0
negative rho (up, down): 0.440E-04 0.000E+00
Expectation value of exp(iGx): ( 0.96343770108935156
,-4.95423895159652799E-010) 1.
Electronic Dipole per cell (Ry a.u.) -4.37438805080789534E-009
Ionic Dipole per cell (Ry a.u.) 106.89905305190955
Expectation value of exp(iGx): ( 0.95658203681270559
,-1.22862243921356336E-008) 1.
Electronic Dipole per cell (Ry a.u.) -1.09259753344957216E-007
Ionic Dipole per cell (Ry a.u.) 106.89905305190956
Expectation value of exp(iGx): ( 0.93308524925395397 ,-0.22457706743625960 )
1.
Electronic Dipole per cell (Ry a.u.) -2.0092106448539888
Ionic Dipole per cell (Ry a.u.) 109.90826139532081
Electronic Dipole on Cartesian axes
1 -4.37438805080789534E-009
2 -1.09259753344957216E-007
3 -2.0092106448539888
Ionic Dipole on Cartesian axes
1 106.89905305190955
2 106.89905305190956
3 109.90826139532081
total cpu time spent up to now is 382.4 secs
End of self-consistent calculation
can every body help me?
best regards,
sabikeghasemi,phd student in damghan university,iran
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[QE-users] dipole moment of isolated water molecule
hi all
i calculated dipole moment of isolated water molecule with tefield keyword in
qe.i gain it 1.7543 debye. it is approximately true.my input file and my output
file is:
calculation = "scf"
dipfield = .TRUE.
disk_io = "default"
iprint = 1
max_seconds = 8.64000e+04
nstep = 100
outdir = "./tmp3/"
prefix = "H2Otest"
pseudo_dir = "./"
restart_mode = "from_scratch"
tefield = .TRUE.
title = "H2Otest"
tprnfor = .TRUE.
verbosity = "high"
/
a = 10
degauss = 1.0e-02
ecutrho = 520
ecutwfc = 130
ibrav = 1
nat = 3
ntyp = 2
occupations = "smearing"
smearing = "gaussian"
edir = 3
emaxpos = 0.9
eopreg = 0.2
eamp = 0.0e+00
/
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
3 3 3 0 0 0
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
O 5 5 5
H 5 4.209 5.563
H 5 5.791 5.563
scf correction = -0.00195330 Ry
smearing contrib. (-TS) = -0. Ry
iteration # 6 ecut= 130.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 7.81E-08, avg # of iterations = 6.6
negative rho (up, down): 0.438E-04 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole 0.0027 Ry au, 0.0068 Debye
Ion. dipole 0.0040 Ry au, 0.0101 Debye
Dipole 0.6902 Ry au, 1.7543 Debye
Dipole field 0.0013 Ry au
Potential amp. -0.0389 Ry
Total length 15.1178 bohr
total cpu time spent up to now is 152.0 secs
End of self-consistent calculation
k = 0. 0. 0. (168933 PWs) bands (ev):
-25.1105 -13.2479 -8.9087 -7.0939 -1.0094 0.4990 0.6919 1.0874
occupation numbers
1. 1. 1. 1. 0. 0. 0. 0.
but i want to calculate it with lelfield keyword.i did it but i can not
calculate dipole moment on output. my input file an my output file is:
calculation = "scf"
disk_io = "default"
iprint = 1
max_seconds = 8.64000e+04
nstep = 100
outdir = "./tmp1/"
prefix = "H2Otest"
pseudo_dir = "./"
restart_mode = "from_scratch"
lelfield = .true.
title = "H2Otest"
tprnfor = .TRUE.
verbosity = "high"
/
a = 10
degauss = 1.0e-02
ecutrho = 520
ecutwfc = 130
ibrav = 1
nat = 3
ntyp = 2
occupations = "fixed"
/
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
efield_cart(1)=0
efield_cart(2)=0
efield_cart(3)=0
/
K_POINTS {automatic}
3 3 3 0 0 0
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
O 5 5 5
H 5 4.209 5.563
H 5 5.791 5.563
iteration # 8 ecut= 130.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-08, avg # of iterations = 2.0
negative rho (up, down): 0.440E-04 0.000E+00
Expectation value of exp(iGx): ( 0.96343770108935156
,-4.95423895159652799E-010) 1.
Electronic Dipole per cell (Ry a.u.) -4.37438805080789534E-009
Ionic Dipole per cell (Ry a.u.) 106.89905305190955
Expectation value of exp(iGx): ( 0.95658203681270559
,-1.22862243921356336E-008) 1.
Electronic Dipole per cell (Ry a.u.) -1.09259753344957216E-007
Ionic Dipole per cell (Ry a.u.) 106.89905305190956
Expectation value of exp(iGx): ( 0.93308524925395397 ,-0.22457706743625960 )
1.
Electronic Dipole per cell (Ry a.u.) -2.0092106448539888
Ionic Dipole per cell (Ry a.u.) 109.90826139532081
Electronic Dipole on Cartesian axes
1 -4.37438805080789534E-009
2 -1.09259753344957216E-007
3 -2.0092106448539888
Ionic Dipole on Cartesian axes
1 106.89905305190955
2 106.89905305190956
3 109.90826139532081
total cpu time spent up to now is 382.4 secs
End of self-consistent calculation
can every body help me?
best regards,
sabikeghasemi,phd student in damghan university,iran
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Re: [QE-users] vdw_corr
Hi Proff Ari
Thanks, I think that problem is qe version.it is 5.0.2.
input file:
calculation = "scf"
dipfield = .TRUE.
disk_io = "default"
iprint = 1
max_seconds = 8.64000e+04
nstep= 100
outdir = "./tmp3/"
prefix = "H2Otest"
dipfield =.TRUE.
pseudo_dir = "./"
restart_mode = "from_scratch"
tefield = .TRUE.
title= "H2Otest"
tprnfor = .TRUE.
verbosity= "high"
/
a = 12.2720003128052
b = 12.763389648
c = 30
cosab = 6.12323e-17
cosac = 6.12323e-17
cosbc = 6.12323e-17
ibrav = 14
nat = 96
ntyp = 2
degauss = 1.0e-02
ecutrho = 300
ecutwfc = 25
occupations = "smearing"
smearing= "gaussian"
edir= 3
emaxpos = 0.9
eopreg = 0.2
eamp= 0.0e+00
vdw_corr = "Grimme-D3"
dftd3_version = 3
dftd3_threebody = .TRUE.
/
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
6 6 1 0 0 0
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
and my output is:
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/quote.php
Parallel version (MPI), running on40 processors
R & G space division: proc/nbgrp/npool/nimage = 40
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 4
Max angular momentum in pseudopotentials (lmaxx) = 3
Reading input from
/share/users/mneek/espresso/Gasemi/proposal/withoutgraphene-vdw/1.in
Cannot match namelist object name vdw_corr
namelist read: misplaced = sign
Cannot match namelist object name "grimme-d3"
Cannot match namelist object name dftd3_version
namelist read: misplaced = sign
Cannot match namelist object name 3
Cannot match namelist object name dftd3_threebody
namelist read: misplaced = sign
Cannot match namelist object name .true.
Presently no symmetry can be used with electric field
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
- Original Message -
From: "Ari Paavo Seitsonen"
To: "Quantum Espresso users Forum"
Sent: Tuesday, January 1, 2019 1:48:12 PM
Subject: Re: [QE-users] vdw_corr
Dear Sabike,
What do you mean with "result does not change"? What do you try to
calculate? Can you provide your input file on this forum?
Greetings & Happy 2019 from Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
On Tue, 1 Jan 2019, Sabike Ghasemi wrote:
> hi all,
> i want to apply van der waals correction to bulk water. i use vdw_corr =
> "Grimme-D3", dftd3_version =
> 3, dftd3_threebody = .TRUE. in
>
> but result don't change with and without vanderwals.
> do everybody help me?
>
>
>
>
> best regards,
> sabike ghasemi
> phd student, damghan university, Iran
>
>
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[QE-users] vdw_corr
hi all, i want to apply van der waals correction to bulk water. i use vdw_corr = "Grimme-D3", dftd3_version = 3, dftd3_threebody = .TRUE. in but result don't change with and without vanderwals. do everybody help me? best regards, sabike ghasemi phd student, damghan university, Iran ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] dipole moment
dear Ari
Thank you very much for your help. I never forget your tone. This was what I
wanted.
sabike ghasemi,phd student in Damghan university,IRAN
- Original Message -
From: "Ari P Seitsonen"
To: "Quantum Espresso users Forum"
Sent: Monday, November 19, 2018 8:02:01 PM
Subject: Re: [QE-users] dipole moment
Dear Sabike, [your affiliation please?]
If I understand correctly your question, looking in the code in
'add_efield.f90':
...
tot_dipole = -el_dipole + ion_dipole
...
IF ( iverbosity > 0 ) THEN
WRITE( stdout, '(8X,"Elec. dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' )
&
el_dipole, (el_dipole*au_debye)
WRITE( stdout, '(8X,"Ion. dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' )
&
ion_dipole, (ion_dipole*au_debye)
END IF
WRITE( stdout, '(8X,"Dipole ",1F15.4," Ry au, ", 1F15.4," Debye")' ) &
(tot_dipole* (omega/fpi)), ((tot_dipole*
(omega/fpi))*au_debye)
WRITE( stdout, '(8x,"Dipole field ", 1F15.4," Ry au, ")') tot_dipole
Do those lines help? So something like
"Dipole = (-el_dipole + ion_dipole) * volume / (4 pi)". Was this what you
were looking for?
Greetings from Lviv,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
On Sat, 17 Nov 2018, Sabike Ghasemi wrote:
> hi all,
> i am calculating dipole moment of water by pw.x.
> i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in
> out put and relation them wit
> dipole. can i help me ?
> input :
>
> calculation = "scf"
> dipfield = .TRUE.
> disk_io = "default"
> iprint = 1
> max_seconds = 8.64000e+04
> nstep = 100
> outdir = "./tmp1/"
> prefix = "H2Otest"
> pseudo_dir = "./"
> restart_mode = "from_scratch"
> tefield = .TRUE.
> title = "H2Otest"
> tprnfor = .TRUE.
> verbosity = "high"
> /
>
>
> a = 10
> degauss = 1.0e-02
> ecutrho = 520
> ecutwfc = 130
> ibrav = 1
> nat = 3
> ntyp = 2
> occupations = "smearing"
> smearing = "gaussian"
> edir = 1
> emaxpos = 0.9
> eopreg = 0.2
> eamp = 0.0e+00
> input_dft = "PBE"
> vdw_corr = "Grimme-D2"
> /
>
>
> conv_thr = 1.0e-06
> electron_maxstep = 200
> mixing_beta = 7.0e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
>
> K_POINTS {automatic}
> 3 3 3 0 0 0
>
> ATOMIC_SPECIES
> O 15.99940 O.pbe-rrkjus.UPF
> H 1.00794 H.pbe-rrkjus.UPF
>
> ATOMIC_POSITIONS {angstrom}
> O 5 5 5
> H 5 4.209 5.563
> H 5 5.791 5.563
>
>
>
> output:
>
>
> iteration # 6 ecut= 130.00 Ry beta=0.70
> Davidson diagonalization with overlap
> c_bands: 1 eigenvalues not converged
> ethr = 7.81E-08, avg # of iterations = 6.6
>
> negative rho (up, down): 0.438E-04 0.000E+00
>
> Adding external electric field
>
> Computed dipole along edir(3) :
> Elec. dipole 0.0027 Ry au, 0.0068 Debye
> Ion. dipole 0.0040 Ry au, 0.0101 Debye
> Dipole 0.6902 Ry au, 1.7543 Debye
> Dipole field 0.0013 Ry au
>
> Potential amp. -0.0389 Ry
> Total length 15.1178 bohr
>
>
> total cpu time spent up to now is 152.0 secs
>
> End of self-consistent calculation
>
>
>
> best regards,
> sabike ghasemi
> phd student
>
>
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[QE-users] Fwd: dipole moment
From: "Sabike Ghasemi"
To: "Quantum Espresso users Forum"
Sent: Saturday, November 17, 2018 3:08:06 PM
Subject: [QE-users] dipole moment
hi all,
i am calculating dipole moment of water by pw.x.
i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in
out put and relation them wit dipole. can i help me ?
input :
calculation = "scf"
dipfield = .TRUE.
disk_io = "default"
iprint = 1
max_seconds = 8.64000e+04
nstep = 100
outdir = "./tmp1/"
prefix = "H2Otest"
pseudo_dir = "./"
restart_mode = "from_scratch"
tefield = .TRUE.
title = "H2Otest"
tprnfor = .TRUE.
verbosity = "high"
/
a = 10
degauss = 1.0e-02
ecutrho = 520
ecutwfc = 130
ibrav = 1
nat = 3
ntyp = 2
occupations = "smearing"
smearing = "gaussian"
edir = 3
emaxpos = 0.9
eopreg = 0.2
eamp = 0.0e+00
input_dft = "PBE"
vdw_corr = "Grimme-D2"
/
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
3 3 3 0 0 0
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
O 5 5 5
H 5 4.209 5.563
H 5 5.791 5.563
output:
iteration # 6 ecut= 130.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 7.81E-08, avg # of iterations = 6.6
negative rho (up, down): 0.438E-04 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole 0.0027 Ry au, 0.0068 Debye
Ion. dipole 0.0040 Ry au, 0.0101 Debye
Dipole 0.6902 Ry au, 1.7543 Debye
Dipole field 0.0013 Ry au
Potential amp. -0.0389 Ry
Total length 15.1178 bohr
total cpu time spent up to now is 152.0 secs
End of self-consistent calculation
best regards,
sabike ghasemi
phd student
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[QE-users] dipole moment
hi all,
i am calculating dipole moment of water by pw.x.
i do it correctly.but i don't understand "Elec. dipole" and " ion. dipole" in
out put and relation them wit dipole. can i help me ?
input :
calculation = "scf"
dipfield = .TRUE.
disk_io = "default"
iprint = 1
max_seconds = 8.64000e+04
nstep = 100
outdir = "./tmp1/"
prefix = "H2Otest"
pseudo_dir = "./"
restart_mode = "from_scratch"
tefield = .TRUE.
title = "H2Otest"
tprnfor = .TRUE.
verbosity = "high"
/
a = 10
degauss = 1.0e-02
ecutrho = 520
ecutwfc = 130
ibrav = 1
nat = 3
ntyp = 2
occupations = "smearing"
smearing = "gaussian"
edir = 1
emaxpos = 0.9
eopreg = 0.2
eamp = 0.0e+00
input_dft = "PBE"
vdw_corr = "Grimme-D2"
/
conv_thr = 1.0e-06
electron_maxstep = 200
mixing_beta = 7.0e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS {automatic}
3 3 3 0 0 0
ATOMIC_SPECIES
O 15.99940 O.pbe-rrkjus.UPF
H 1.00794 H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}
O 5 5 5
H 5 4.209 5.563
H 5 5.791 5.563
output:
iteration # 6 ecut= 130.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 7.81E-08, avg # of iterations = 6.6
negative rho (up, down): 0.438E-04 0.000E+00
Adding external electric field
Computed dipole along edir(3) :
Elec. dipole 0.0027 Ry au, 0.0068 Debye
Ion. dipole 0.0040 Ry au, 0.0101 Debye
Dipole 0.6902 Ry au, 1.7543 Debye
Dipole field 0.0013 Ry au
Potential amp. -0.0389 Ry
Total length 15.1178 bohr
total cpu time spent up to now is 152.0 secs
End of self-consistent calculation
best regards,
sabike ghasemi
phd student
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[QE-users] convergence for kpoints and ecuwfc
hi all I want to optimize a supercell of graphene bilayer with 16 atoms. I choose ecut= 150 Ry , kpoints = 3*3*1, but i don't sure about it. I should converge these values before vc-relax? Can anyone help me? Best regards sabike ghasemi phd student damghan university ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] molecular dynamics
thanks for your reply. From: "Stefano Baroni" To: "Quantum Espresso users Forum" Sent: Tuesday, October 23, 2018 5:19:34 PM Subject: Re: [QE-users] molecular dynamics pw.x = Born-Oppenheimer cp.x = Car-Parrinello Please, sign your posts with name and affiliation. SB On 23 Oct 2018, at 15:42, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: hi all, i have a question.who is difference bitween md parameter in pw.x and cp.x? ___ users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — [ http://stefano.baroni.me/ | http://stefano.baroni.me ] ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] molecular dynamics
hi all, i have a question.who is difference bitween md parameter in pw.x and cp.x? ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] vc-relax
dear all i want to relax atomic coordinates and lattic constants for graphene bilayer. but it dosen't converge. input file is: title = GRAPHENEBILAYER , calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './out' , wfcdir = './out' , pseudo_dir = './' , prefix = 'GBI' , verbosity = 'high' , etot_conv_thr = 1.0D-4 , forc_conv_thr = 1.0D-4 , tstress = .true. , tprnfor = .true. , / ibrav = 4, celldm(1) = 4.648726, celldm(3) = 9.512195384, nat = 4, ntyp = 1, ecutwfc = 50 , ecutrho = 500 , nosym = .false. , occupations = 'smearing' , degauss = 0.002 , smearing = 'gaussian' , / electron_maxstep = 200, conv_thr = 1.0D-6 , mixing_beta = 0.3 , diagonalization = 'david' , / ion_dynamics = 'bfgs' , / cell_dynamics = 'bfgs' , cell_factor = 2.D0 , cell_dofree = '2Dxy' , / ATOMIC_SPECIES C 12.0 C.blyp-mt.UPF ATOMIC_POSITIONS crystal C 0.0 0.0 0.572649573 C 1.0 0.0 0.572649753 C 0.0 0.0 0.427350427 C 1.0 0.0 0.427350427 K_POINTS automatic 16 16 1 0 0 0 best, sabike ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] vc -relax
hello all, i am trying to apply electric field with saw-tooth like potential to bilayer graphene. but i face with problem in relaxing coordinates and lattice parameters. it doesnt converged. please help me. my input file is: calculation = 'vc-relax' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './out' , wfcdir = './out' , pseudo_dir = './' , verbosity = 'high' , etot_conv_thr = 1.0D-6 , forc_conv_thr = 1.0D-3 , tstress = .true. , tprnfor = .true. , tefield = .true. , dipfield=.true., / ibrav = 4, celldm(1) = 4.6487259319, celldm(3) = 10.162601626, nat = 4, ntyp = 1, ecutwfc = 30 , ecutrho = 180 , occupations = 'smearing' , degauss = 0.0100 , smearing = 'gaussian' , input_dft = 'vdW-DF' , edir = 3 , emaxpos = 0.7833 , eopreg = 0.2167 , eamp = 0.019447 , / electron_maxstep = 200, conv_thr = 1.0d-6 , mixing_mode = 'plain' , mixing_beta = 0.3 , diagonalization = 'cg' , / ion_dynamics = 'bfgs' , / cell_dynamics = 'bfgs' , cell_factor = 5d0 , / ATOMIC_SPECIES C 12.01100 C.blyp-mt.UPF ATOMIC_POSITIONS crystal C 0.0 0.0 0.5666 C 1.0 0.0 0.5666 C 0.0 0.0 0.4334 C 1.0 0.0 0.4334 K_POINTS automatic 16 16 1 0 0 0 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] abc graphene
hell all, i need to atomic coordinates of abc trilayer graphene. do every body it? ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] electric field
thank you. how ever, what do i set for occupation? From: "Stefano Baroni" To: "Quantum Espresso users Forum" Sent: Sunday, September 16, 2018 4:40:16 PM Subject: Re: [QE-users] electric field that’s because macroscopic polarization is a property of insulators ... SB ___ Stefano Baroni, Trieste -- [ http://stefano.baroni.me/ | http://stefano.baroni.me ] On 16 Sep 2018, at 10:42, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: thank you for reply, but when ocupation = smearing then i face wiht an error: Berry Phase/electric fields only for insulators! From: "Stefano Baroni" < [ mailto:bar...@sissa.it | bar...@sissa.it ] > To: "Quantum Espresso users Forum" < [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] > Sent: Saturday, urself September 15, 2018 12:10:26 PM Subject: Re: [QE-users] electric field Not sure, but it seems to me that “occupations=‘fixed’” makes the code assume that the system is an insulator, so that it does not search any Fermi energy. That keyword is somewhat clashing with the “degauss” and “smearing” keywords. Do not know exactly what the code does in this case, but there is something you have to clean up in your input file and, possibly, in your understanding of the code. Also, we usually love to see the name and affiliation of those who post to this forum. Best wishes — Stefano B BQ_BEGIN On 15 Sep 2018, at 01:21, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: hello i want to apply electric field to bilayer graphene. i am confused why do not have my output fermi energy? input is : calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './out' , wfcdir = './out' , pseudo_dir = './' , verbosity = 'high' , etot_conv_thr = 1.0D-6 , forc_conv_thr = 1.0D-2 , tstress = .true. , tprnfor = .true. , lelfield=.true., nberrycyc=3 , gdir=3 , nppstr=1 , / ibrav = 4, celldm(1) = 4.511848446, celldm(3) = 9.462870616, nat = 4, ntyp = 1, ecutwfc = 30 , ecutrho = 180 , input_dft = 'vdW-DF' , occupations = 'fixed' , degauss = 0.02 , smearing = 'methfessel-paxton' , / electron_maxstep = 200, conv_thr = 1.0D-6 , startingwfc = 'atomic+random' , mixing_beta = 0.3 , diagonalization = 'cg' , efield_cart(1) = 0.d0, efield_cart(2) = 0.d0, efield_cart(3) = 0.019447d0, / ATOMIC_SPECIES C 12.0 C.blyp-mt.UPF ATOMIC_POSITIONS (crystal) C 0.0 0.0 0.572649573 C 1.0 0.0 0.572649573 C 0.0 0.0 0.427350427 C 1.0 0.0 0.427350427 K_POINTS automatic 12 12 1 0 0 0 please help me. ___ users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] — Stefano Baroni - Trieste — [ http://stefano.baroni.me/ | http://stefano.baroni.me ] ___ users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] BQ_END BQ_BEGIN ___ users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] BQ_END ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] electric field
thank you for reply, but when ocupation = smearing then i face wiht an error: Berry Phase/electric fields only for insulators! From: "Stefano Baroni" To: "Quantum Espresso users Forum" Sent: Saturday, September 15, 2018 12:10:26 PM Subject: Re: [QE-users] electric field Not sure, but it seems to me that “occupations=‘fixed’” makes the code assume that the system is an insulator, so that it does not search any Fermi energy. That keyword is somewhat clashing with the “degauss” and “smearing” keywords. Do not know exactly what the code does in this case, but there is something you have to clean up in your input file and, possibly, in your understanding of the code. Also, we usually love to see the name and affiliation of those who post to this forum. Best wishes — Stefano B On 15 Sep 2018, at 01:21, Sabike Ghasemi < [ mailto:s.ghas...@du.ac.ir | s.ghas...@du.ac.ir ] > wrote: hello i want to apply electric field to bilayer graphene. i am confused why do not have my output fermi energy? input is : calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './out' , wfcdir = './out' , pseudo_dir = './' , verbosity = 'high' , etot_conv_thr = 1.0D-6 , forc_conv_thr = 1.0D-2 , tstress = .true. , tprnfor = .true. , lelfield=.true., nberrycyc=3 , gdir=3 , nppstr=1 , / ibrav = 4, celldm(1) = 4.511848446, celldm(3) = 9.462870616, nat = 4, ntyp = 1, ecutwfc = 30 , ecutrho = 180 , input_dft = 'vdW-DF' , occupations = 'fixed' , degauss = 0.02 , smearing = 'methfessel-paxton' , / electron_maxstep = 200, conv_thr = 1.0D-6 , startingwfc = 'atomic+random' , mixing_beta = 0.3 , diagonalization = 'cg' , efield_cart(1) = 0.d0, efield_cart(2) = 0.d0, efield_cart(3) = 0.019447d0, / ATOMIC_SPECIES C 12.0 C.blyp-mt.UPF ATOMIC_POSITIONS (crystal) C 0.0 0.0 0.572649573 C 1.0 0.0 0.572649573 C 0.0 0.0 0.427350427 C 1.0 0.0 0.427350427 K_POINTS automatic 12 12 1 0 0 0 please help me. ___ users mailing list [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — [ http://stefano.baroni.me/ | http://stefano.baroni.me ] ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] (no subject)
thank you for reply, but when ocupation = smearing then i face wiht an error: Berry Phase/electric fields only for insulators! ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] electric field
hello i want to apply electric field to bilayer graphene. i am confused why do not have my output fermi energy? input is : calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './out' , wfcdir = './out' , pseudo_dir = './' , verbosity = 'high' , etot_conv_thr = 1.0D-6 , forc_conv_thr = 1.0D-2 , tstress = .true. , tprnfor = .true. , lelfield=.true., nberrycyc=3 , gdir=3 , nppstr=1 , / ibrav = 4, celldm(1) = 4.511848446, celldm(3) = 9.462870616, nat = 4, ntyp = 1, ecutwfc = 30 , ecutrho = 180 , input_dft = 'vdW-DF' , occupations = 'fixed' , degauss = 0.02 , smearing = 'methfessel-paxton' , / electron_maxstep = 200, conv_thr = 1.0D-6 , startingwfc = 'atomic+random' , mixing_beta = 0.3 , diagonalization = 'cg' , efield_cart(1) = 0.d0, efield_cart(2) = 0.d0, efield_cart(3) = 0.019447d0, / ATOMIC_SPECIES C 12.0 C.blyp-mt.UPF ATOMIC_POSITIONS (crystal) C 0.0 0.0 0.572649573 C 1.0 0.0 0.572649573 C 0.0 0.0 0.427350427 C 1.0 0.0 0.427350427 K_POINTS automatic 12 12 1 0 0 0 please help me. ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] tefield
i want to apply external electric field (saw-tooth like potential)to few layer graphene.do every body have examples for it? please help me ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] electric field
hello i want to calculate dielectric constant of few layer graphene with apply of electric field(saw-tooth potential).is every body to help me? ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
