Dear Filippo, Thank you for you prompt reply.
> it seems you are using QE-GPU. The program itself is not entirely bug-free > and I am personally work as much as I can to find any possible issue. > > Did you try running using the standard CPU-only package? Yes, I used the CPU-only package. But I forgot to modify my input files which pointed to the pseudo potential directory in QE-GPU. So I've made it sure that my input files points to the directory in the standard CPU-only package (5.0.2 + patch), which contains the pseudo potential files for Ga and As. http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-dn-kjpaw_psl.0.2.UPF http://www.quantum-espresso.org/wp-content/uploads/upf_files/As.pbe-n-kjpaw_psl.0.2.UPF But the resultant band structure plot remains wrong, as you see in the attached post script file, "gaas_bands.ps". So I'd be very grateful if you or anybody give me further hints or advices about possible mistakes in my input files, which I also attach in this message. with my best regards, Masa ps. > I did this band calculation without spin orbit coupling > using the attached input files like the following. > > $ pw.x < gaas.scf.david.in > gaas.scf.david.out > $ pw.x < gaas.bands.david.in > gaas.bands.david.out > $ bands.x < gaas.post.bands.in > gaas.post.bands.out > $ plotband.x < gaas.plotband.in > gaas.plotband.out Masakatsu ITO Green Nanoelectronics Collaborative Research Center National Institute of Advanced Industrial Science and Technology (AIST) (3/11/14, 9:17 PM), Filippo Spiga wrote: > Dear Masa, > > On Mar 11, 2014, at 11:47 AM, Masakatsu ITO(??) <m-ito at aist.go.jp> wrote: >> I've started using Quantum Espresso ver. 5.0.3 >> (5.0.2 + patch), and am trying to calculate >> GaAs band structure. But I still don't get the right >> band structure. > from the input files you provided it seems you are using QE-GPU. The program > itself is not entirely bug-free and I am personally work as much as I can to > find any possible issue. > > Did you try running using the standard CPU-only package? > > Cheers, > F > > -- > Mr. Filippo SPIGA, M.Sc. > http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > ***** > Disclaimer: "Please note this message and any attachments are CONFIDENTIAL > and may be privileged or otherwise protected from disclosure. The contents > are not to be disclosed to anyone other than the addressee. Unauthorized > recipients are requested to preserve this confidentiality and to advise the > sender immediately of any error in transmission." > > > > > > _______________________________________________ > 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/20140312/bbaae3a8/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: gaas_bands.ps Type: application/postscript Size: 41694 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140312/bbaae3a8/attachment.ps -------------- next part -------------- &control calculation = 'scf' restart_mode='from_scratch', prefix='gaas', tstress = .true. tprnfor = .true. pseudo_dir = '/home/mito/espresso-5.0.2/pseudo', outdir='./temp' / &system ibrav= 2, celldm(1) =10.734, nat= 2, ntyp= 2, ecutwfc =80.0, nspin = 1, input_dft = 'PBE' / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS {automatic} 6 6 6 1 1 1 -------------- next part -------------- &control calculation='bands' pseudo_dir = '/home/mito/espresso-5.0.2/pseudo', outdir='./temp', prefix='gaas' / &system ibrav= 2, celldm(1) =10.734, nat= 2, ntyp= 2, ecutwfc =80.0, nbnd = 50, nspin = 1, input_dft = 'PBE' / &electrons diagonalization='david' / ATOMIC_SPECIES Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS 50 0.500000 0.500000 0.500000 1.0 0.480000 0.480000 0.480000 1.0 0.460000 0.460000 0.460000 1.0 0.440000 0.440000 0.440000 1.0 0.420000 0.420000 0.420000 1.0 0.400000 0.400000 0.400000 1.0 0.380000 0.380000 0.380000 1.0 0.360000 0.360000 0.360000 1.0 0.340000 0.340000 0.340000 1.0 0.320000 0.320000 0.320000 1.0 0.300000 0.300000 0.300000 1.0 0.280000 0.280000 0.280000 1.0 0.260000 0.260000 0.260000 1.0 0.240000 0.240000 0.240000 1.0 0.220000 0.220000 0.220000 1.0 0.200000 0.200000 0.200000 1.0 0.180000 0.180000 0.180000 1.0 0.160000 0.160000 0.160000 1.0 0.140000 0.140000 0.140000 1.0 0.120000 0.120000 0.120000 1.0 0.100000 0.100000 0.100000 1.0 0.080000 0.080000 0.080000 1.0 0.060000 0.060000 0.060000 1.0 0.040000 0.040000 0.040000 1.0 0.020000 0.020000 0.020000 1.0 0.000000 0.000000 0.000000 1.0 0.020000 0.000000 0.020000 1.0 0.040000 0.000000 0.040000 1.0 0.060000 0.000000 0.060000 1.0 0.080000 0.000000 0.080000 1.0 0.100000 0.000000 0.100000 1.0 0.120000 0.000000 0.120000 1.0 0.140000 0.000000 0.140000 1.0 0.160000 0.000000 0.160000 1.0 0.180000 0.000000 0.180000 1.0 0.200000 0.000000 0.200000 1.0 0.220000 0.000000 0.220000 1.0 0.240000 0.000000 0.240000 1.0 0.260000 0.000000 0.260000 1.0 0.280000 0.000000 0.280000 1.0 0.300000 0.000000 0.300000 1.0 0.320000 0.000000 0.320000 1.0 0.340000 0.000000 0.340000 1.0 0.360000 0.000000 0.360000 1.0 0.380000 0.000000 0.380000 1.0 0.400000 0.000000 0.400000 1.0 0.420000 0.000000 0.420000 1.0 0.440000 0.000000 0.440000 1.0 0.460000 0.000000 0.460000 1.0 0.480000 0.000000 0.480000 1.0 0.500000 0.000000 0.500000 1.0 -------------- next part -------------- &bands prefix = 'gaas' outdir = './temp' filband = 'gaas_bands.dat' lsym=.true., / -------------- next part -------------- gaas_bands.dat -8.0, +15.0 gaas_bands.xmgr gaas_bands.ps 0.0 1.0, 0.0