Dear all, 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.
Actually I had searched for a tutorial about how to calculate GaAs bands and to plot them, but I couldn't find any good one. So if you know such a tutorial or have a set of input files for it, could you please send them to me? Otherwise I'd be really grateful if you give me any hints or advices about how to correct my failure. As you see in the attached ps file, "gaas_bands.ps", I plotted those bands along L - Gamma - X path and guess that the Fermi level is around 7.0 eV. It seems to me that the shape of heavy hole band is wrong. 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 Thanks a lot in advance, Masa Masakatsu ITO Green Nanoelectronics Collaborative Research Center National Institute of Advanced Industrial Science and Technology (AIST) West 7A, 16-1 Onogawa, Tsukuba, Ibaraki 305-8569, Japan Tel: +81-29-849-1663 (The tel.number has changed since 29 Sep.) E-mail: m-ito at aist.go.jp -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140311/6f0596f4/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/20140311/6f0596f4/attachment.ps -------------- next part -------------- &control calculation = 'scf' restart_mode='from_scratch', prefix='gaas', tstress = .true. tprnfor = .true. pseudo_dir = '/home/paulfons/espresso-5.0-GPU/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/paulfons/espresso-5.0-GPU/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
