Dear QE team and users
I ran qe to get the DOS for spin polarized case after writing the
required scf, nscf, and DOS files.
However, DOS plot looks strange such that the spin-up density of states
above EF were almost absent!!!!!!!
I attached with this message the following files:
scf, nscf, and dos files besides the dos_plot.
Thanks a lot in advance for your help.
Dr. Tarek Hammad
&CONTROL
calculation = "scf"
pseudo_dir = "/lfs01/workdirs/hlwn019u1/pseudo"
prefix = "NdFeB"
/
&SYSTEM
a = 8.77600e+00
c = 1.21194e+01
degauss = 1.00000e-02
ecutrho = 400
ecutwfc = 50
ibrav = 6
lda_plus_u = .FALSE.
nat = 68
nspin = 2
ntyp = 3
occupations = "smearing"
input_dft="PBE"
smearing = "gaussian"
starting_magnetization(1) = 2.00000e-01
starting_magnetization(2) = 2.00000e-01
starting_magnetization(3) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-04
electron_maxstep = 100
mixing_beta = 3.00000e-01
/
K_POINTS {automatic}
5 5 3 0 0 0
ATOMIC_SPECIES
Nd 144.24000 Nd.pbe-spdn-rrkjus_psl.1.0.0.UPF
Fe 55.84500 Fe.pbe-nd-rrkjus.UPF
B 10.81100 B.pbe-n-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Nd 7.523449 1.252555 0.000000
Nd 3.135447 3.135447 6.059716
Nd 5.640557 5.640557 6.059716
Nd 1.252555 7.523449 0.000000
Nd 6.420305 6.420305 0.000000
Nd 6.743701 2.032303 6.059716
Nd 2.032303 6.743701 6.059716
Nd 2.355699 2.355699 0.000000
Fe 4.979022 1.973065 1.542804
Fe 3.796982 6.802939 1.542804
Fe 1.973065 4.979022 10.576628
Fe 6.361067 8.184984 7.602520
Fe 2.414937 0.591020 7.602520
Fe 8.184984 6.361067 4.516912
Fe 0.591020 2.414937 4.516912
Fe 6.802939 3.796982 10.576628
Fe 3.796982 6.802939 10.576628
Fe 4.979022 1.973065 10.576628
Fe 6.802939 3.796982 1.542804
Fe 2.414937 0.591020 4.516912
Fe 6.361067 8.184984 4.516912
Fe 0.591020 2.414937 7.602520
Fe 8.184984 6.361067 7.602520
Fe 1.973065 4.979022 1.542804
Fe 3.161266 0.322825 2.136729
Fe 5.614738 8.453179 2.136729
Fe 0.322825 3.161266 9.982703
Fe 4.710827 1.226736 8.196445
Fe 4.065177 7.549268 8.196445
Fe 1.226736 4.710827 3.922987
Fe 7.549268 4.065177 3.922987
Fe 8.453179 5.614738 9.982703
Fe 5.614738 8.453179 9.982703
Fe 3.161266 0.322825 9.982703
Fe 8.453179 5.614738 2.136729
Fe 4.065177 7.549268 3.922987
Fe 4.710827 1.226736 3.922987
Fe 7.549268 4.065177 8.196445
Fe 1.226736 4.710827 8.196445
Fe 0.322825 3.161266 2.136729
Fe 7.916447 7.916447 9.639542
Fe 0.859557 0.859557 9.639542
Fe 7.916447 7.916447 2.479890
Fe 3.528445 5.247559 3.579826
Fe 5.247559 3.528445 3.579826
Fe 5.247559 3.528445 8.539606
Fe 3.528445 5.247559 8.539606
Fe 0.859557 0.859557 2.479890
Fe 5.986823 5.986823 9.141930
Fe 2.789181 2.789181 9.141930
Fe 5.986823 5.986823 2.977502
Fe 1.598821 7.177183 3.082214
Fe 7.177183 1.598821 3.082214
Fe 7.177183 1.598821 9.037218
Fe 1.598821 7.177183 9.037218
Fe 2.789181 2.789181 2.977502
Fe 0.000000 0.000000 7.454408
Fe 4.388002 4.388002 1.394692
Fe 4.388002 4.388002 10.724740
Fe 0.000000 0.000000 4.665024
Fe 4.388002 0.000000 0.000000
Fe 4.388002 0.000000 6.059716
Fe 0.000000 4.388002 6.059716
Fe 0.000000 4.388002 0.000000
B 5.469039 3.306965 0.000000
B 1.081037 1.081037 6.059716
B 7.694967 7.694967 6.059716
B 3.306965 5.469039 0.000000
&CONTROL
calculation = "nscf"
pseudo_dir = "/lfs01/workdirs/hlwn019u1/pseudo"
prefix = "NdFeB"
/
&SYSTEM
a = 8.77600e+00
c = 1.21194e+01
degauss = 1.00000e-02
ecutrho = 400
ecutwfc = 50
ibrav = 6
lda_plus_u = .FALSE.
nat = 68
nspin = 2
ntyp = 3
nbnd = 278
occupations = "smearing"
smearing = "gaussian"
input_dft= "PBE"
starting_magnetization(1) = 2.00000e-01
starting_magnetization(2) = 2.00000e-01
starting_magnetization(3) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000e-03
electron_maxstep = 100
mixing_beta = 3.00000e-01
/
K_POINTS {automatic}
7 7 5 0 0 0
ATOMIC_SPECIES
Nd 144.24000 Nd.pbe-spdn-rrkjus_psl.1.0.0.UPF
Fe 55.84500 Fe.pbe-nd-rrkjus.UPF
B 10.81100 B.pbe-n-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
Nd 7.523449 1.252555 0.000000
Nd 3.135447 3.135447 6.059716
Nd 5.640557 5.640557 6.059716
Nd 1.252555 7.523449 0.000000
Nd 6.420305 6.420305 0.000000
Nd 6.743701 2.032303 6.059716
Nd 2.032303 6.743701 6.059716
Nd 2.355699 2.355699 0.000000
Fe 4.979022 1.973065 1.542804
Fe 3.796982 6.802939 1.542804
Fe 1.973065 4.979022 10.576628
Fe 6.361067 8.184984 7.602520
Fe 2.414937 0.591020 7.602520
Fe 8.184984 6.361067 4.516912
Fe 0.591020 2.414937 4.516912
Fe 6.802939 3.796982 10.576628
Fe 3.796982 6.802939 10.576628
Fe 4.979022 1.973065 10.576628
Fe 6.802939 3.796982 1.542804
Fe 2.414937 0.591020 4.516912
Fe 6.361067 8.184984 4.516912
Fe 0.591020 2.414937 7.602520
Fe 8.184984 6.361067 7.602520
Fe 1.973065 4.979022 1.542804
Fe 3.161266 0.322825 2.136729
Fe 5.614738 8.453179 2.136729
Fe 0.322825 3.161266 9.982703
Fe 4.710827 1.226736 8.196445
Fe 4.065177 7.549268 8.196445
Fe 1.226736 4.710827 3.922987
Fe 7.549268 4.065177 3.922987
Fe 8.453179 5.614738 9.982703
Fe 5.614738 8.453179 9.982703
Fe 3.161266 0.322825 9.982703
Fe 8.453179 5.614738 2.136729
Fe 4.065177 7.549268 3.922987
Fe 4.710827 1.226736 3.922987
Fe 7.549268 4.065177 8.196445
Fe 1.226736 4.710827 8.196445
Fe 0.322825 3.161266 2.136729
Fe 7.916447 7.916447 9.639542
Fe 0.859557 0.859557 9.639542
Fe 7.916447 7.916447 2.479890
Fe 3.528445 5.247559 3.579826
Fe 5.247559 3.528445 3.579826
Fe 5.247559 3.528445 8.539606
Fe 3.528445 5.247559 8.539606
Fe 0.859557 0.859557 2.479890
Fe 5.986823 5.986823 9.141930
Fe 2.789181 2.789181 9.141930
Fe 5.986823 5.986823 2.977502
Fe 1.598821 7.177183 3.082214
Fe 7.177183 1.598821 3.082214
Fe 7.177183 1.598821 9.037218
Fe 1.598821 7.177183 9.037218
Fe 2.789181 2.789181 2.977502
Fe 0.000000 0.000000 7.454408
Fe 4.388002 4.388002 1.394692
Fe 4.388002 4.388002 10.724740
Fe 0.000000 0.000000 4.665024
Fe 4.388002 0.000000 0.000000
Fe 4.388002 0.000000 6.059716
Fe 0.000000 4.388002 6.059716
Fe 0.000000 4.388002 0.000000
B 5.469039 3.306965 0.000000
B 1.081037 1.081037 6.059716
B 7.694967 7.694967 6.059716
B 3.306965 5.469039 0.000000
$DOS
prefix="NdFeB"
fildos="NdFeB.333_nscf_dos.dat"
emin=-15
emax=15
/
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