[QE-users] Relax calculations stops after few iterations
Hello All, I want to do a relax calculation for FeS. The forces that I calculated is Total force =11.363189 Total SCF correction = 0.000116 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P=82027.53 0.53727930 0. 0. 79036.50 0.00 0.00 0. 0.53727930 0. 0.00 79036.50 0.00 0. 0. 0.59827705 0.00 0.00 88009.58 When I am performing the relax calculations, it stops after few iterations and not proceeding further. Here is my input file relax.in &control calculation = "relax", restart_mode = "from_scratch", wf_collect = .true. tstress = .true. tprnfor = .true. pseudo_dir = '/home/poonam/fes3/pseudo', outdir='ami' / &system ibrav = 0, nat= 24, ntyp= 3, ecutwfc = 55.0, occupations='smearing', degauss=0.01 nspin = 2, starting_magnetization(1)= 0.5 starting_magnetization(2)=-0.5, lda_plus_u = .true., !U_projection_type = 'ortho-atomic' Hubbard_U(1) = 7.1, Hubbard_U(2) = 7.1 / &electrons conv_thr = 4.80d-09 electron_maxstep = 80 mixing_beta = 4.00d-01 / &ions / &cell / CELL_PARAMETERS angstrom 5.9487492159093023 -0. -0. -2.97437460795465115.15176794171171260. -0.0. 11.7211034581915818 ATOMIC_SPECIES Fe1 55.847 Fe.pz-nd-rrkjus.UPF Fe2 55.847 Fe.pz-nd-rrkjus.UPF S 32.066 S.pz-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS crystal Fe1 0.3954866316692124 0.0721204949184797 0.1217724210678790 Fe1 0.9278795160815250 0.3233661487507409 0.1217724210678790 Fe1 0.6766338512492591 0.6045133683307876 0.1217724210678790 Fe2 0.3954866316692124 0.0721204949184797 0.3782275859321179 Fe2 0.9278795160815250 0.3233661487507409 0.3782275859321179 Fe2 0.6766338512492591 0.6045133683307876 0.3782275859321179 Fe1 0.0721204949184797 0.3954866316692124 0.6217724140678820 Fe1 0.3233661487507409 0.9278795160815250 0.6217724140678820 Fe1 0.6045133683307876 0.6766338512492591 0.6217724140678820 Fe2 0.0721204949184797 0.3954866316692124 0.8782275859321180 Fe2 0.3233661487507409 0.9278795160815250 0.8782275859321180 Fe2 0.6045133683307876 0.6766338512492591 0.8782275859321180 S -0. -0. 0. S -0. -0. 0.5000 S0.33342996 0.66687029 0.0251416953082458 S0.33342996 0.66687029 0.4748582936917498 S0.66687029 0.33342996 0.9748582936917498 S0.66687029 0.33342996 0.5251417063082502 S0.6643064194527374 0.477489745914 0.2500 S0.522750254107 0.6643586704781460 0.2500 S0.3356412995218515 0.3356935805472627 0.2500 S0.477489745914 0.6643064194527374 0.7500 S0.6643586704781460 0.522750254107 0.7500 K_POINTS (automatic) 4 4 4 0 0 0 I am not able to understand, after a few iterations, why it is not proceeding further. I tried with a different ecut, K points, and changing the diagonalization, but nothing is working. Please have a look, any suggestions would be greatly appreciable. warm regards, Poonam Sharma - Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India. ___ 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] [External Email] Relax calculations stops after few iterations
Hi Poonam, It looks like your unit cell is very small, so the pressure is (kbar) P=82027.53 which looks unphysical. I think increasing the unit cell may help. Best, Hari Paudyal SUNY, Binghamton Universy On Sat, Jun 6, 2020 at 5:47 AM Poonam Kaushik wrote: > Hello All, > I want to do a relax calculation for FeS. The forces that I calculated is > Total force =11.363189 Total SCF correction = 0.000116 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P=82027.53 >0.53727930 0. 0. 79036.50 0.00 0.00 >0. 0.53727930 0. 0.00 79036.50 0.00 >0. 0. 0.59827705 0.00 0.00 88009.58 > > When I am performing the relax calculations, it stops after few iterations > and not proceeding further. Here is my input file relax.in > &control > calculation = "relax", > restart_mode = "from_scratch", > wf_collect = .true. > tstress = .true. > tprnfor = .true. > pseudo_dir = '/home/poonam/fes3/pseudo', > outdir='ami' > / > &system > ibrav = 0, > nat= 24, ntyp= 3, > ecutwfc = 55.0, > occupations='smearing', degauss=0.01 > nspin = 2, > starting_magnetization(1)= 0.5 > starting_magnetization(2)=-0.5, > lda_plus_u = .true., > !U_projection_type = 'ortho-atomic' > Hubbard_U(1) = 7.1, > Hubbard_U(2) = 7.1 > / > &electrons > conv_thr = 4.80d-09 > electron_maxstep = 80 > mixing_beta = 4.00d-01 > / > &ions > / > &cell > / > CELL_PARAMETERS angstrom > 5.9487492159093023 -0. -0. > -2.97437460795465115.15176794171171260. > -0.0. 11.7211034581915818 > ATOMIC_SPECIES > Fe1 55.847 Fe.pz-nd-rrkjus.UPF > Fe2 55.847 Fe.pz-nd-rrkjus.UPF > S 32.066 S.pz-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS crystal > Fe1 0.3954866316692124 0.0721204949184797 0.1217724210678790 > Fe1 0.9278795160815250 0.3233661487507409 0.1217724210678790 > Fe1 0.6766338512492591 0.6045133683307876 0.1217724210678790 > Fe2 0.3954866316692124 0.0721204949184797 0.3782275859321179 > Fe2 0.9278795160815250 0.3233661487507409 0.3782275859321179 > Fe2 0.6766338512492591 0.6045133683307876 0.3782275859321179 > Fe1 0.0721204949184797 0.3954866316692124 0.6217724140678820 > Fe1 0.3233661487507409 0.9278795160815250 0.6217724140678820 > Fe1 0.6045133683307876 0.6766338512492591 0.6217724140678820 > Fe2 0.0721204949184797 0.3954866316692124 0.8782275859321180 > Fe2 0.3233661487507409 0.9278795160815250 0.8782275859321180 > Fe2 0.6045133683307876 0.6766338512492591 0.8782275859321180 > S -0. -0. 0. > S -0. -0. 0.5000 > S0.33342996 0.66687029 0.0251416953082458 > S0.33342996 0.66687029 0.4748582936917498 > S0.66687029 0.33342996 0.9748582936917498 > S0.66687029 0.33342996 0.5251417063082502 > S0.6643064194527374 0.477489745914 0.2500 > S0.522750254107 0.6643586704781460 0.2500 > S0.3356412995218515 0.3356935805472627 0.2500 > S0.477489745914 0.6643064194527374 0.7500 > S0.6643586704781460 0.522750254107 0.7500 > K_POINTS (automatic) > 4 4 4 0 0 0 > I am not able to understand, after a few iterations, why it is not > proceeding further. I tried with a different ecut, K points, and changing > the diagonalization, but nothing is working. > Please have a look, any suggestions would be greatly appreciable. > > warm regards, > Poonam Sharma > > > > > > > > - > Poonam Sharma > Research Scholar > Department of Physics > Indian Institute of Technology Bombay > Mumbai - 400076 > India. > > ___ > 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
Re: [QE-users] Relax calculations stops after few iterations
perhaps you have a wrong or very bad starting structure. Duy Le University of Central Florida On Sat, Jun 6, 2020 at 5:47 AM Poonam Kaushik wrote: > Hello All, > I want to do a relax calculation for FeS. The forces that I calculated is > Total force =11.363189 Total SCF correction = 0.000116 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P=82027.53 >0.53727930 0. 0. 79036.50 0.00 0.00 >0. 0.53727930 0. 0.00 79036.50 0.00 >0. 0. 0.59827705 0.00 0.00 88009.58 > > When I am performing the relax calculations, it stops after few iterations > and not proceeding further. Here is my input file relax.in > &control > calculation = "relax", > restart_mode = "from_scratch", > wf_collect = .true. > tstress = .true. > tprnfor = .true. > pseudo_dir = '/home/poonam/fes3/pseudo', > outdir='ami' > / > &system > ibrav = 0, > nat= 24, ntyp= 3, > ecutwfc = 55.0, > occupations='smearing', degauss=0.01 > nspin = 2, > starting_magnetization(1)= 0.5 > starting_magnetization(2)=-0.5, > lda_plus_u = .true., > !U_projection_type = 'ortho-atomic' > Hubbard_U(1) = 7.1, > Hubbard_U(2) = 7.1 > / > &electrons > conv_thr = 4.80d-09 > electron_maxstep = 80 > mixing_beta = 4.00d-01 > / > &ions > / > &cell > / > CELL_PARAMETERS angstrom > 5.9487492159093023 -0. -0. > -2.97437460795465115.15176794171171260. > -0.0. 11.7211034581915818 > ATOMIC_SPECIES > Fe1 55.847 Fe.pz-nd-rrkjus.UPF > Fe2 55.847 Fe.pz-nd-rrkjus.UPF > S 32.066 S.pz-n-rrkjus_psl.0.1.UPF > ATOMIC_POSITIONS crystal > Fe1 0.3954866316692124 0.0721204949184797 0.1217724210678790 > Fe1 0.9278795160815250 0.3233661487507409 0.1217724210678790 > Fe1 0.6766338512492591 0.6045133683307876 0.1217724210678790 > Fe2 0.3954866316692124 0.0721204949184797 0.3782275859321179 > Fe2 0.9278795160815250 0.3233661487507409 0.3782275859321179 > Fe2 0.6766338512492591 0.6045133683307876 0.3782275859321179 > Fe1 0.0721204949184797 0.3954866316692124 0.6217724140678820 > Fe1 0.3233661487507409 0.9278795160815250 0.6217724140678820 > Fe1 0.6045133683307876 0.6766338512492591 0.6217724140678820 > Fe2 0.0721204949184797 0.3954866316692124 0.8782275859321180 > Fe2 0.3233661487507409 0.9278795160815250 0.8782275859321180 > Fe2 0.6045133683307876 0.6766338512492591 0.8782275859321180 > S -0. -0. 0. > S -0. -0. 0.5000 > S0.33342996 0.66687029 0.0251416953082458 > S0.33342996 0.66687029 0.4748582936917498 > S0.66687029 0.33342996 0.9748582936917498 > S0.66687029 0.33342996 0.5251417063082502 > S0.6643064194527374 0.477489745914 0.2500 > S0.522750254107 0.6643586704781460 0.2500 > S0.3356412995218515 0.3356935805472627 0.2500 > S0.477489745914 0.6643064194527374 0.7500 > S0.6643586704781460 0.522750254107 0.7500 > K_POINTS (automatic) > 4 4 4 0 0 0 > I am not able to understand, after a few iterations, why it is not > proceeding further. I tried with a different ecut, K points, and changing > the diagonalization, but nothing is working. > Please have a look, any suggestions would be greatly appreciable. > > warm regards, > Poonam Sharma > > > > > > > > - > Poonam Sharma > Research Scholar > Department of Physics > Indian Institute of Technology Bombay > Mumbai - 400076 > India. > > ___ > 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] fundamental questions about force convergence criterion
Greeting, QE users and experts, I am a little bit confused about force information printed by pw.x: --START--- Forces acting on atoms (cartesian axes, Ry/au): atom1 type 1 force =-0.10850.0. atom2 type 2 force = 0.10850.0. The non-local contrib. to forces atom1 type 1 force =-1.192472400.0. atom2 type 2 force = 2.358699680.0. The ionic contribution to forces atom1 type 1 force =10.24429006 -0.0. atom2 type 2 force = -10.244290060. -0. The local contribution to forces atom1 type 1 force =-9.054122270.0. atom2 type 2 force = 7.899444060.0. The core correction contribution to forces atom1 type 1 force = 0.001873260.0. atom2 type 2 force =-0.01425971 -0. -0. The Hubbard contrib.to forces atom1 type 1 force = 0.0.0. atom2 type 2 force = 0.0.0. The SCF correction term to forces atom1 type 1 force = 0.0019 -0.0. atom2 type 2 force = 0.0184 -0. -0. DFT-D3 dispersion contribution to forces: atom1 type 1 force = 0.02640.0. atom2 type 2 force =-0.0264 -0. -0. Total force = 0.15 Total SCF correction = 0.02 DFT-D3 dispersion Force = 0.04 ---END (I just take optimization of CO molecule as example.) What make me confused are, 1. What do two lines below "Forces acting on atoms..." mean? I tried to add all "contribution" terms (from non-local to dispersion) of one atom together but found not to equal to 0.1085. 2. I find that "Total SCF correction" roughly equals to "1.9E-7 + 1.84E-6", and "DFT-D3 dispersion Force" roughly equals to "|2.64E-6|+|-2.64E-6|". However, I don't know how to obtain "Total force = 1.5E-5", I tried to sum over all terms of each atom above it, took their absolute values and add together, but result was 8.35E-4, not 0.15 (1.5E-5). Any answers will be appreciated, thanks in advance! Best regards! Yike Huang, PhD candidate. Dalian Institute of Chemical Physics, CAS, China.___ 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] fundamental questions about force convergence criterion
On Sat, Jun 6, 2020 at 5:18 PM wrote: 1. What do two lines below "Forces acting on atoms..." mean? they are exactly what it is printed on output: "Forces acting on atoms" I tried to add all "contribution" terms (from non-local to dispersion) of > one atom together but found not to equal to 0.1085. there might be some contribution that is not printed on output. Those that are printed are the main contributions. You find all of them in PW/src/forces.f90. It is quite readable because there is a separate routine for each contribution Paolo -- 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 ___ 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] fundamental questions about force convergence criterion
Thank you, Paolo. I will read that :) -原始邮件- 发件人:"Paolo Giannozzi" 发送时间:2020-06-06 23:38:30 (星期六) 收件人: "Quantum ESPRESSO users Forum" 抄送: 主题: Re: [QE-users] fundamental questions about force convergence criterion On Sat, Jun 6, 2020 at 5:18 PM wrote: 1. What do two lines below "Forces acting on atoms..." mean? they are exactly what it is printed on output: "Forces acting on atoms" I tried to add all "contribution" terms (from non-local to dispersion) of one atom together but found not to equal to 0.1085. there might be some contribution that is not printed on output. Those that are printed are the main contributions. You find all of them in PW/src/forces.f90. It is quite readable because there is a separate routine for each contribution Paolo -- 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 ___ 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] Re2: sumpdos.x error when summing projwfc.x output files with spin orbit coupling
Thank you for reporting this. It will be soon fixed (I hope) in the developer version Paolo On Thu, Jun 4, 2020 at 5:18 PM Lucas Nicolás Lodeiro Moraga < lucas.lode...@ug.uchile.cl> wrote: > Hi, > It seems to be the same problem that I had to face months ago. > I ran SOC-GGA calculations, and project without problem, but sumpdos > crashed out. I was working with version 6.1. I read the .f90 files of > projwfc and sumpdos programs, and I found a little I/O "error" in projwfc > for SOC case. The first row printed in output files is: E (eV) > But for SOC cases prints: E(eV) ... > Without spacing between E and (eV), this was the format (fmf) reading > error in the first line. > > You can change the I/O setup in projwfc.f90 and recompile, or use the > terminal option, to fix the output data: > sed -i -e 's/E(eV)/E (eV)/g' pdos.files > > With this fix, the sumpdos program works fine to me... It is a litle-big > headache, > I spent 2 weeks trying to find a solution. > I hope this solve your problem. > > Regards - Lucas Lodeiro > > ___ > 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 -- 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 ___ 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] Monitoring the ion velocities in pw.x
Hi Natalie I am not aware of any way to monitor the velocities during a MD run with the PWscf code. It uses plain Verlet (not velocity Verlet) and this is likely the reason why velocities are a little bit neglected. Thank you for the info about the existence of "ion_velocities='from_input'". I just added it to the documentation. Does anybody know about the units for velocities? Should be Ry a.u., can anybody confirm? Paolo On Thu, May 21, 2020 at 3:29 AM Holzwarth, Natalie wrote: > Dear quantum espresso community, >We would like to monitor the ion velocities during an MD run of > pw.x and cannot find appropriate key words for that in the documentation. > Would we need to modify the code in order to output the velocities at each > time step or is there another way? Similarly, we think that we > figured out how to set initial velocities in the input file by adding " > ion_velocities = 'from_input'", in the &IONS section and adding " > ATOMIC_VELOCITIES" followed by a list for each ion. We could not find this > in the documentation, so hopefully it is correct.It is a very nice > feature (just in case you are tracking subroutine popularities). Thanks > kindly for advice on this. Sincerely, Natalie > > N. A. W. Holzwarth email: > nata...@wfu.edu > Department of Physics web: > http://www.wfu.edu/~natalie > Wake Forest University phone: > 1-336-758-5510 > Winston-Salem, NC 27109 USA office: Rm. 300 Olin > Physical Lab > ___ > 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 -- 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 ___ 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] Monitoring the ion velocities in pw.x
Dear Paolo, Thanks for the information. The input velocities seem to be OK when we use the units of bohr/Rytime when Ry=hbar/Ry. Hopefully this is correct.After I sent the email I finally read the code more carefully and realized that the velocity is calculated internally as vel(t)=(tau(t+dt)-tau(t-dt)/(2dt).Since the tau values are in the output, we could then find the velocity values in postprocessing. Thanks again. Natalie N. A. W. Holzwarth email: nata...@wfu.edu Department of Physics web: http://www.wfu.edu/~natalie Wake Forest University phone: 1-336-758-5510 Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab On Sat, Jun 6, 2020 at 4:31 PM Paolo Giannozzi wrote: > Hi Natalie > > I am not aware of any way to monitor the velocities during a MD run with > the PWscf code. It uses plain Verlet (not velocity Verlet) and this is > likely the reason why velocities are a little bit neglected. Thank you for > the info about the existence of "ion_velocities='from_input'". I just added > it to the documentation. Does anybody know about the units for velocities? > Should be Ry a.u., can anybody confirm? > > Paolo > > On Thu, May 21, 2020 at 3:29 AM Holzwarth, Natalie > wrote: > >> Dear quantum espresso community, >>We would like to monitor the ion velocities during an MD run of >> pw.x and cannot find appropriate key words for that in the documentation. >> Would we need to modify the code in order to output the velocities at each >> time step or is there another way? Similarly, we think that we >> figured out how to set initial velocities in the input file by adding " >> ion_velocities = 'from_input'", in the &IONS section and adding " >> ATOMIC_VELOCITIES" followed by a list for each ion. We could not find this >> in the documentation, so hopefully it is correct.It is a very nice >> feature (just in case you are tracking subroutine popularities). Thanks >> kindly for advice on this. Sincerely, Natalie >> >> N. A. W. Holzwarth email: >> nata...@wfu.edu >> Department of Physics web: >> http://www.wfu.edu/~natalie >> Wake Forest University phone: >> 1-336-758-5510 >> Winston-Salem, NC 27109 USA office: Rm. 300 Olin >> Physical Lab >> ___ >> 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 > > > > -- > 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 > > ___ 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 pp.x calculation
Dear Quantum Espresso community: I followed the steps of the tutorial from Christoph Wolf: (https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/). I did scf calculations and now I need to carry out the pp.x calculations. In this step, the outfile sends me the following error: Program POST-PROC v.6.5 starts on 6Jun2020 at 18:23:49 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Reading xml data from directory: ./tmp/mgo.save/ Message from routine qes_read:scf_convType: convergence_achieved: wrong number of occurrences Message from routine qes_read:scf_convType: error reading convergence_achieved Message from routine qexsd_readschema : error reading output_obj of xsd data file %% Error in routine read_xml_file (4): fatal error reading xml file %% stopping ... Please, I will be grateful if you help me with this, Regards, ___ 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] Wired Results of band structure plotting
Dear All,
I could finish the band calculation successfully and obtain the band.dat
file, which is shown below, and it looks fine to me.
&plot nbnd= 328, nks= 301 /
0.750148 0.721602 0.203942
-79.712 -79.712 -79.712 -79.705 -79.705 -79.705 -79.704 -79.704
-79.703 -79.502
-79.502 -79.502 -79.495 -79.495 -79.495 -79.494 -79.494 -79.493
-44.235 -44.235
-44.235 -44.225 -44.225 -44.225 -44.202 -44.201 -44.201 -44.121
-44.121 -44.120
-44.113 -44.113 -44.113 -44.095 -44.095 -44.095 -42.491 -42.491
-42.491 -42.484
-42.484 -42.484 -42.458 -42.458 -42.458 -42.386 -42.386 -42.386
-42.382 -42.382
..
Then, I use the following file (drawband.in) to extract the band structure.
band.dat
-1.0 1.0
band.xmgr
band.ps
15.2054
1.0 15.2054
Here is the script I used for plotting band structure.
#!/bin/bash
#SBATCH --partition=workq
#SBATCH --job-name="espresso"
#SBATCH --nodes=1
#SBATCH --time=24:00:00
#SBATCH --exclusive
#SBATCH --err=std.err
#SBATCH --output=std.out
#--#
#export ESPRESSO_USE="" # This is the default
#export ESPRESSO_USE=_scalapack # This is the scalapack version
module load espresso/6.5
export OMP_NUM_THREADS=1
#--#
echo "The job "${SLURM_JOB_ID}" is running on "${SLURM_JOB_NODELIST}
#--#
srun --ntasks=1 --hint=nomultithread --ntasks-per-node=32
--ntasks-per-socket=16 --ntasks-per-core=1 --mem-bind=v,local
${ESPRESSO_HOME}/bin/plotband.x < drawband.in > drawband.out
rm -r pr.*
After I run the script, I obtain three .xmgr files. (band.xmgr.1.1,
band.xmgr.2.1 and band.xmgr.3.1). I suppose there should be only one .xmgr
file generated after I run plotband.x code. Why are there three .xmgr files
generated? I plot all data in these three files and the band structure
looks wrong as well.
Would anyone please give me some suggestions on the solution? Thank you
very much.
Kind regards,
Kieran
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