[Pw_forum] DFT+U+SOC
FARAH MARSUSI
marsusi at aut.ac.ir
Tue Mar 7 09:03:43 CET 2017
Dear Users,
It seems the band structure calculation for DFT+U+SOC is not implemented yet in QE. So, I have done two separate scf runs both with DFT+SOC: first with automatic generation of k-points, second with the manually giving interested points for plotting band structure. All other variables are the same and put lda_plus_u_kind=1.
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However, the final results are totally different (magnetization, band gap). The one with automatic generation of k-points gives the expected results. The second scf file is as below:
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&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '.' ,
pseudo_dir = '..' ,
prefix = 'soc' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 13.9377,
celldm(3) = 2.152435481,
nat = 19,
ntyp = 2,
ecutwfc = 56 ,
ecutrho = 420 ,
nbnd = 88,
input_dft = 'PBE' ,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'gaussian' ,
starting_magnetization(1) = 0;,
starting_magnetization(2) = 1;,
noncolin = .true. ,
lspinorb = .true. ,
lda_plus_u = .true. ,
lda_plus_u_kind = 1 ,
Hubbard_U(1) = 3.5,
Hubbard_U(2) = 3.5,
/
&ELECTRONS
electron_maxstep = 200,
conv_thr = 1.0d-7 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
C 12.00000 C.rel-pbe-n-kjpaw_psl.0.1.UPF
F 18.99840 F.rel-pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
C -0.001030342 -0.001448201 -0.005471594
C 0.331927623 -0.001452275 -0.005467207
C 0.665501415 -0.001335198 -0.001997448
C 0.110621704 0.220830486 -0.002884856
C 0.442544844 0.220825727 -0.002888488
C 0.776605634 0.220874547 -0.002370626
C -0.001187682 0.331982622 -0.001982121
C 0.330454625 0.328565170 0.001033596
C 0.665505872 0.331983251 -0.001987257
C 0.110611656 0.554946871 -0.002902297
C 0.443313622 0.554255856 0.021069846
C 0.776684044 0.554950124 -0.002920958
C -0.001032868 0.665583408 -0.005479001
C 0.330442215 0.667054356 0.000999389
C 0.668965067 0.667059826 0.000970843
C 0.109954913 0.887562393 -0.005787304
C 0.442538177 0.886879684 -0.002912470
C 0.776686694 0.886885971 -0.002926438
F 0.443545019 0.554506156 0.118390699
K_POINTS crystal
17
0.500000000 0.000000000 0.000000000 0.012345700
0.450000000 0.000000000 0.000000000 0.012345700
0.400000000 0.000000000 0.000000000 0.012345700
0.350000000 0.000000000 0.000000000 0.012345700
0.300000000 0.000000000 0.000000000 0.012345700
0.250000000 0.000000000 0.000000000 0.012345700
0.200000000 0.000000000 0.000000000 0.012345700
0.150000000 0.000000000 0.000000000 0.012345700
0.100000000 0.000000000 0.000000000 0.012345700
0.050000000 0.000000000 0.000000000 0.012345700
0.000000000 0.000000000 0.000000000 0.012345700
0.058334500 0.058334500 0.000000000 0.012345700
0.108335500 0.108335500 0.000000000 0.012345700
0.158336500 0.158336500 0.000000000 0.012345700
0.208337500 0.208337500 0.000000000 0.012345700
0.258338500 0.258338500 0.000000000 0.012345700
0.333340000 0.333340000 0.000000000 0.012345700
The generated k-point by QE from these k-points shown in out file are as follow:
number of k points= 94 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0196078
k( 2) = ( 0.4500000 0.2598076 0.0000000), wk = 0.0098039
k( 3) = ( 0.4000000 0.2309401 0.0000000), wk = 0.0098039
k( 4) = ( 0.3500000 0.2020726 0.0000000), wk = 0.0098039
k( 5) = ( 0.3000000 0.1732051 0.0000000), wk = 0.0098039
k( 6) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0098039
k( 7) = ( 0.2000000 0.1154701 0.0000000), wk = 0.0098039
k( 8) = ( 0.1500000 0.0866025 0.0000000), wk = 0.0098039
k( 9) = ( 0.1000000 0.0577350 0.0000000), wk = 0.0098039
k( 10) = ( 0.0500000 0.0288675 0.0000000), wk = 0.0098039
k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0588235
k( 12) = ( 0.0583345 0.1010383 0.0000000), wk = 0.0098039
k( 13) = ( 0.1083355 0.1876426 0.0000000), wk = 0.0098039
k( 14) = ( 0.1583365 0.2742469 0.0000000), wk = 0.0098039
k( 15) = ( 0.2083375 0.3608511 0.0000000), wk = 0.0098039
k( 16) = ( 0.2583385 0.4474554 0.0000000), wk = 0.0098039
k( 17) = ( 0.3333400 0.5773618 0.0000000), wk = 0.0098039
k( 18) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0196078
k( 19) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0196078
k( 20) = ( -0.4500000 -0.2598076 0.0000000), wk = 0.0098039
k( 21) = ( -0.4500000 0.2598076 0.0000000), wk = 0.0098039
k( 22) = ( 0.4500000 -0.2598076 0.0000000), wk = 0.0098039
k( 23) = ( 0.0000000 0.5196152 0.0000000), wk = 0.0098039
k( 24) = ( 0.0000000 -0.5196152 0.0000000), wk = 0.0098039
k( 25) = ( -0.4000000 -0.2309401 0.0000000), wk = 0.0098039
k( 26) = ( -0.4000000 0.2309401 0.0000000), wk = 0.0098039
k( 27) = ( 0.4000000 -0.2309401 0.0000000), wk = 0.0098039
k( 28) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0098039
k( 29) = ( 0.0000000 -0.4618802 0.0000000), wk = 0.0098039
k( 30) = ( -0.3500000 -0.2020726 0.0000000), wk = 0.0098039
k( 31) = ( -0.3500000 0.2020726 0.0000000), wk = 0.0098039
k( 32) = ( 0.3500000 -0.2020726 0.0000000), wk = 0.0098039
k( 33) = ( 0.0000000 0.4041452 0.0000000), wk = 0.0098039
k( 34) = ( 0.0000000 -0.4041452 0.0000000), wk = 0.0098039
k( 35) = ( -0.3000000 -0.1732051 0.0000000), wk = 0.0098039
k( 36) = ( -0.3000000 0.1732051 0.0000000), wk = 0.0098039
k( 37) = ( 0.3000000 -0.1732051 0.0000000), wk = 0.0098039
k( 38) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0098039
k( 39) = ( 0.0000000 -0.3464102 0.0000000), wk = 0.0098039
k( 40) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0098039
k( 41) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0098039
k( 42) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0098039
k( 43) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0098039
k( 44) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0098039
k( 45) = ( -0.2000000 -0.1154701 0.0000000), wk = 0.0098039
k( 46) = ( -0.2000000 0.1154701 0.0000000), wk = 0.0098039
k( 47) = ( 0.2000000 -0.1154701 0.0000000), wk = 0.0098039
k( 48) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0098039
k( 49) = ( 0.0000000 -0.2309401 0.0000000), wk = 0.0098039
k( 50) = ( -0.1500000 -0.0866025 0.0000000), wk = 0.0098039
k( 51) = ( -0.1500000 0.0866025 0.0000000), wk = 0.0098039
k( 52) = ( 0.1500000 -0.0866025 0.0000000), wk = 0.0098039
k( 53) = ( 0.0000000 0.1732051 0.0000000), wk = 0.0098039
k( 54) = ( 0.0000000 -0.1732051 0.0000000), wk = 0.0098039
k( 55) = ( -0.1000000 -0.0577350 0.0000000), wk = 0.0098039
k( 56) = ( -0.1000000 0.0577350 0.0000000), wk = 0.0098039
k( 57) = ( 0.1000000 -0.0577350 0.0000000), wk = 0.0098039
k( 58) = ( 0.0000000 0.1154701 0.0000000), wk = 0.0098039
k( 59) = ( 0.0000000 -0.1154701 0.0000000), wk = 0.0098039
k( 60) = ( -0.0500000 -0.0288675 0.0000000), wk = 0.0098039
k( 61) = ( -0.0500000 0.0288675 0.0000000), wk = 0.0098039
k( 62) = ( 0.0500000 -0.0288675 0.0000000), wk = 0.0098039
k( 63) = ( 0.0000000 0.0577350 0.0000000), wk = 0.0098039
k( 64) = ( 0.0000000 -0.0577350 0.0000000), wk = 0.0098039
k( 65) = ( -0.0583345 -0.1010383 0.0000000), wk = 0.0098039
k( 66) = ( -0.0583345 0.1010383 0.0000000), wk = 0.0098039
k( 67) = ( 0.0583345 -0.1010383 0.0000000), wk = 0.0098039
k( 68) = ( 0.1166690 0.0000000 0.0000000), wk = 0.0098039
k( 69) = ( -0.1166690 0.0000000 0.0000000), wk = 0.0098039
k( 70) = ( -0.1083355 -0.1876426 0.0000000), wk = 0.0098039
k( 71) = ( -0.1083355 0.1876426 0.0000000), wk = 0.0098039
k( 72) = ( 0.1083355 -0.1876426 0.0000000), wk = 0.0098039
k( 73) = ( 0.2166710 0.0000000 0.0000000), wk = 0.0098039
k( 74) = ( -0.2166710 0.0000000 0.0000000), wk = 0.0098039
k( 75) = ( -0.1583365 -0.2742469 0.0000000), wk = 0.0098039
k( 76) = ( -0.1583365 0.2742469 0.0000000), wk = 0.0098039
k( 77) = ( 0.1583365 -0.2742469 0.0000000), wk = 0.0098039
k( 78) = ( 0.3166730 0.0000000 0.0000000), wk = 0.0098039
k( 79) = ( -0.3166730 0.0000000 0.0000000), wk = 0.0098039
k( 80) = ( -0.2083375 -0.3608511 0.0000000), wk = 0.0098039
k( 81) = ( -0.2083375 0.3608511 0.0000000), wk = 0.0098039
k( 82) = ( 0.2083375 -0.3608511 0.0000000), wk = 0.0098039
k( 83) = ( 0.4166750 0.0000000 0.0000000), wk = 0.0098039
k( 84) = ( -0.4166750 0.0000000 0.0000000), wk = 0.0098039
k( 85) = ( -0.2583385 -0.4474554 0.0000000), wk = 0.0098039
k( 86) = ( -0.2583385 0.4474554 0.0000000), wk = 0.0098039
k( 87) = ( 0.2583385 -0.4474554 0.0000000), wk = 0.0098039
k( 88) = ( 0.5166770 0.0000000 0.0000000), wk = 0.0098039
k( 89) = ( -0.5166770 0.0000000 0.0000000), wk = 0.0098039
k( 90) = ( -0.3333400 -0.5773618 0.0000000), wk = 0.0098039
k( 91) = ( -0.3333400 0.5773618 0.0000000), wk = 0.0098039
k( 92) = ( 0.3333400 -0.5773618 0.0000000), wk = 0.0098039
k( 93) = ( 0.6666800 0.0000000 0.0000000), wk = 0.0098039
k( 94) = ( -0.6666800 -0.0000000 0.0000000), wk = 0.0098039
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Thanks in advance,
F. Marsusi,
Department of Physics,
Amirkabir University of Technology.
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