[QE-users] Error in routine local_dos from pp calculations
Jibiao Li
jibiaoli at foxmail.com
Sat Jun 12 09:39:55 CEST 2021
Dear all,
I try to obtain wave function (psi) with pp.x after band calculations, but encountered error below,
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine local_dos (1):
not available
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Please help me resolve this problem.
&INPUTPP
prefix = '2d' ,
outdir = './' ,
plot_num = 7,
kpoint(1) = 1,
kband(1) = 320,
lsign = .true. ,
/
&PLOT
nfile = 1 ,
weight(1) = 1.0,
fileout = 'psi_2d.xsf' ,
iflag = 2 ,
output_format = 3 ,
e1(1) = 1,
e1(2) = 0,
e1(3) = 0,
e2(1) = 0,
e2(2) = 1.6359,
e2(3) = 0,
x0(1) = 0,
x0(2) = 0,
x0(3) = 0.696,
nx = 73 ,
ny = 120 ,
/
&CONTROL
calculation = 'bands' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/yons/pseudo/PAW/' ,
prefix = '2d' ,
/
&SYSTEM
ibrav = 8,
celldm(1) = 24.378882708,
celldm(2) = 1.6359552,
celldm(3) = 1.40817524,
nat = 80,
ntyp = 4,
ecutwfc = 49 ,
ecutrho = 511 ,
occupations = 'smearing' ,
degauss = 0.02D0 ,
smearing = 'gaussian' ,
vdw_corr = 'DFT-D' ,
noncolin = .true. ,
lspinorb = .true. ,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
N 14.007 N.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.010 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
C -0.0003183657 -0.0020806642 8.9831669245 1 1 0
C -0.0043214153 2.4991253418 8.9831669245 1 1 0
C 2.1414903702 1.2419076772 8.9831669245 1 1 0
C 2.1989058009 3.7430900915 8.9831669245 1 1 0
C 4.2833885004 -0.0019984902 8.9831669245 1 1 0
C 4.2993840700 2.4811982208 8.9831669245 1 1 0
C 6.4501957300 1.2002429901 8.9831669245 1 1 0
C 6.4672592757 3.5835065479 8.9831669245 1 1 0
C 8.6131285234 -0.0018538434 8.9831669245 1 1 0
C 8.6151830837 2.4101899471 8.9831669245 1 1 0
C 10.7651360058 1.2441984247 8.9831669245 1 1 0
C 10.7074536723 3.7682974252 8.9831669245 1 1 0
C 1.4336809590 -0.0021142949 8.9831669245 1 1 0
C 1.4377008469 2.4990979905 8.9831669245 1 1 0
C 3.5690101720 1.2441765584 8.9831669245 1 1 0
C 3.6267304176 3.7682478437 8.9831669245 1 1 0
C 5.7209984833 -0.0018270549 8.9831669245 1 1 0
C 5.7190192245 2.4101987731 8.9831669245 1 1 0
C 7.8839152434 1.2002633470 8.9831669245 1 1 0
C 10.0507364892 -0.0019696937 8.9831669245 1 1 0
C 10.0346877567 2.4812215722 8.9831669245 1 1 0
C 12.1926175124 1.2419306231 8.9831669245 1 1 0
C 12.1352144998 3.7431117506 8.9831669245 1 1 0
C 7.8668560474 3.5835437624 8.9831669245 1 1 0
C 0.0956257795 4.8363857085 8.9831669245 1 1 0
C 4.4460959542 4.9326015644 8.9831669245 1 1 0
C 6.4611338741 6.0690970808 8.9831669245 1 1 0
C 8.5137226944 4.8078859798 8.9831669245 1 1 0
C 8.9255976487 6.9757264633 8.9831669245 1 1 0
C 1.3377815071 4.8363950426 8.9831669245 1 1 0
C 5.8205441136 4.8078844526 8.9831669245 1 1 0
C 5.4084635119 6.9756236766 8.9831669245 1 1 0
C 7.8728723869 6.0691024214 8.9831669245 1 1 0
C 9.8879079296 4.9327064364 8.9831669245 1 1 0
C 6.4507709572 9.3074001212 8.9831669245 1 1 0
C 6.4507416690 11.7937692741 8.9831669245 1 1 0
C 8.5447793592 10.5505872440 8.9831669245 1 1 0
C 5.7890704070 10.5505648264 8.9831669245 1 1 0
C 7.8830919158 9.3074042829 8.9831669245 1 1 0
C 7.8831073835 11.7937768388 8.9831669245 1 1 0
C 0.0955608711 16.2643890465 8.9831669245 1 1 0
C 2.1989287086 17.3576549668 8.9831669245 1 1 0
C 4.4462714251 16.1685153521 8.9831669245 1 1 0
C 6.4612106414 15.0324078779 8.9831669245 1 1 0
C 6.4670979728 17.5179123201 8.9831669245 1 1 0
C 8.9253904343 14.1255526786 8.9831669245 1 1 0
C 8.5133736634 16.2935568234 8.9831669245 1 1 0
C 10.7073977649 17.3327955410 8.9831669245 1 1 0
C 1.3377853280 16.2643982856 8.9831669245 1 1 0
C 3.6266471693 17.3328337289 8.9831669245 1 1 0
C 5.4085634224 14.1255024192 8.9831669245 1 1 0
C 5.8205739152 16.2935972008 8.9831669245 1 1 0
C 7.8728807487 15.0324207768 8.9831669245 1 1 0
C 9.8878866444 16.1685111886 8.9831669245 1 1 0
C 12.1351769866 17.3576417400 8.9831669245 1 1 0
C 7.8670124975 17.5179493257 8.9831669245 1 1 0
C -0.0043407068 18.6016360053 8.9831669245 1 1 0
C 2.1414923097 19.8589150899 8.9831669245 1 1 0
C 4.2993644434 18.6199365014 8.9831669245 1 1 0
C 6.4502144272 19.9010417242 8.9831669245 1 1 0
C 8.6151205285 18.6910497143 8.9831669245 1 1 0
C 10.7652084605 19.8568990204 8.9831669245 1 1 0
C 1.4376775408 18.6016236850 8.9831669245 1 1 0
C 3.5688884553 19.8569004395 8.9831669245 1 1 0
C 5.7189424708 18.6910732955 8.9831669245 1 1 0
C 7.8839340865 19.9010649821 8.9831669245 1 1 0
C 10.0347908292 18.6199157430 8.9831669245 1 1 0
C 12.1926242217 19.8589306184 8.9831669245 1 1 0
O 4.1626900315 6.3134197618 8.9831669245 1 1 0
O 10.1713839335 6.3135238528 8.9831669245 1 1 0
O 4.1629200041 14.7878476711 8.9831669245 1 1 0
O 10.1711004150 14.7877892772 8.9831669245 1 1 0
N 8.9064274391 8.3057741551 8.9831669245 1 1 0
N 5.4274556783 8.3057783256 8.9831669245 1 1 0
N 8.9063260600 12.7955998914 8.9831669245 1 1 0
N 5.4276277426 12.7956807173 8.9831669245 1 1 0
H 9.8012959721 12.2897885000 8.9831669245 1 1 0
H 4.5325292193 12.2898775265 8.9831669245 1 1 0
H 9.8012459491 8.8117450740 8.9831669245 1 1 0
H 4.5326392666 8.8116040969 8.9831669245 1 1 0
K_POINTS crystal_b
6
0.500000 0.000000 0.000000 15
0.000000 0.000000 0.000000 12
0.000000 0.000000 0.500000 19
0.500000 0.000000 0.000000 12
0.500000 0.000000 0.500000 19
0.000000 0.000000 0.000000 1
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/yons/pseudo/PAW/' ,
prefix = '2d' ,
/
&SYSTEM
ibrav = 8,
celldm(1) = 24.378882708,
celldm(2) = 1.6359552,
celldm(3) = 1.40817524,
nat = 80,
ntyp = 4,
ecutwfc = 49 ,
ecutrho = 511 ,
occupations = 'smearing' ,
degauss = 0.02D0 ,
smearing = 'gaussian' ,
vdw_corr = 'DFT-D' ,
noncolin = .true. ,
lspinorb = .true. ,
/
&ELECTRONS
electron_maxstep = 299,
mixing_beta = 0.2D0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
N 14.007 N.pbe-n-kjpaw_psl.1.0.0.UPF
C 12.010 C.pbe-n-kjpaw_psl.1.0.0.UPF
H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
C -0.0003183657 -0.0020806642 8.9831669245 1 1 0
C -0.0043214153 2.4991253418 8.9831669245 1 1 0
C 2.1414903702 1.2419076772 8.9831669245 1 1 0
C 2.1989058009 3.7430900915 8.9831669245 1 1 0
C 4.2833885004 -0.0019984902 8.9831669245 1 1 0
C 4.2993840700 2.4811982208 8.9831669245 1 1 0
C 6.4501957300 1.2002429901 8.9831669245 1 1 0
C 6.4672592757 3.5835065479 8.9831669245 1 1 0
C 8.6131285234 -0.0018538434 8.9831669245 1 1 0
C 8.6151830837 2.4101899471 8.9831669245 1 1 0
C 10.7651360058 1.2441984247 8.9831669245 1 1 0
C 10.7074536723 3.7682974252 8.9831669245 1 1 0
C 1.4336809590 -0.0021142949 8.9831669245 1 1 0
C 1.4377008469 2.4990979905 8.9831669245 1 1 0
C 3.5690101720 1.2441765584 8.9831669245 1 1 0
C 3.6267304176 3.7682478437 8.9831669245 1 1 0
C 5.7209984833 -0.0018270549 8.9831669245 1 1 0
C 5.7190192245 2.4101987731 8.9831669245 1 1 0
C 7.8839152434 1.2002633470 8.9831669245 1 1 0
C 10.0507364892 -0.0019696937 8.9831669245 1 1 0
C 10.0346877567 2.4812215722 8.9831669245 1 1 0
C 12.1926175124 1.2419306231 8.9831669245 1 1 0
C 12.1352144998 3.7431117506 8.9831669245 1 1 0
C 7.8668560474 3.5835437624 8.9831669245 1 1 0
C 0.0956257795 4.8363857085 8.9831669245 1 1 0
C 4.4460959542 4.9326015644 8.9831669245 1 1 0
C 6.4611338741 6.0690970808 8.9831669245 1 1 0
C 8.5137226944 4.8078859798 8.9831669245 1 1 0
C 8.9255976487 6.9757264633 8.9831669245 1 1 0
C 1.3377815071 4.8363950426 8.9831669245 1 1 0
C 5.8205441136 4.8078844526 8.9831669245 1 1 0
C 5.4084635119 6.9756236766 8.9831669245 1 1 0
C 7.8728723869 6.0691024214 8.9831669245 1 1 0
C 9.8879079296 4.9327064364 8.9831669245 1 1 0
C 6.4507709572 9.3074001212 8.9831669245 1 1 0
C 6.4507416690 11.7937692741 8.9831669245 1 1 0
C 8.5447793592 10.5505872440 8.9831669245 1 1 0
C 5.7890704070 10.5505648264 8.9831669245 1 1 0
C 7.8830919158 9.3074042829 8.9831669245 1 1 0
C 7.8831073835 11.7937768388 8.9831669245 1 1 0
C 0.0955608711 16.2643890465 8.9831669245 1 1 0
C 2.1989287086 17.3576549668 8.9831669245 1 1 0
C 4.4462714251 16.1685153521 8.9831669245 1 1 0
C 6.4612106414 15.0324078779 8.9831669245 1 1 0
C 6.4670979728 17.5179123201 8.9831669245 1 1 0
C 8.9253904343 14.1255526786 8.9831669245 1 1 0
C 8.5133736634 16.2935568234 8.9831669245 1 1 0
C 10.7073977649 17.3327955410 8.9831669245 1 1 0
C 1.3377853280 16.2643982856 8.9831669245 1 1 0
C 3.6266471693 17.3328337289 8.9831669245 1 1 0
C 5.4085634224 14.1255024192 8.9831669245 1 1 0
C 5.8205739152 16.2935972008 8.9831669245 1 1 0
C 7.8728807487 15.0324207768 8.9831669245 1 1 0
C 9.8878866444 16.1685111886 8.9831669245 1 1 0
C 12.1351769866 17.3576417400 8.9831669245 1 1 0
C 7.8670124975 17.5179493257 8.9831669245 1 1 0
C -0.0043407068 18.6016360053 8.9831669245 1 1 0
C 2.1414923097 19.8589150899 8.9831669245 1 1 0
C 4.2993644434 18.6199365014 8.9831669245 1 1 0
C 6.4502144272 19.9010417242 8.9831669245 1 1 0
C 8.6151205285 18.6910497143 8.9831669245 1 1 0
C 10.7652084605 19.8568990204 8.9831669245 1 1 0
C 1.4376775408 18.6016236850 8.9831669245 1 1 0
C 3.5688884553 19.8569004395 8.9831669245 1 1 0
C 5.7189424708 18.6910732955 8.9831669245 1 1 0
C 7.8839340865 19.9010649821 8.9831669245 1 1 0
C 10.0347908292 18.6199157430 8.9831669245 1 1 0
C 12.1926242217 19.8589306184 8.9831669245 1 1 0
O 4.1626900315 6.3134197618 8.9831669245 1 1 0
O 10.1713839335 6.3135238528 8.9831669245 1 1 0
O 4.1629200041 14.7878476711 8.9831669245 1 1 0
O 10.1711004150 14.7877892772 8.9831669245 1 1 0
N 8.9064274391 8.3057741551 8.9831669245 1 1 0
N 5.4274556783 8.3057783256 8.9831669245 1 1 0
N 8.9063260600 12.7955998914 8.9831669245 1 1 0
N 5.4276277426 12.7956807173 8.9831669245 1 1 0
H 9.8012959721 12.2897885000 8.9831669245 1 1 0
H 4.5325292193 12.2898775265 8.9831669245 1 1 0
H 9.8012459491 8.8117450740 8.9831669245 1 1 0
H 4.5326392666 8.8116040969 8.9831669245 1 1 0
K_POINTS automatic
2 1 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
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