Sorry, my title is incorrect. It ought to be postw90.x error. I've also
included my inputs below in the hopes that it could help someone. First I
ran a self consistent field calculation and a non self consistent field
calculation to get the wavefunctions and energies, both with spin orbit
coupling and nonzero, noncollinear magnetization for Co3Sn2S2. Then, I
wrote CoSnS.win and CoSnS.pw2wan below and ran wannier90.x -pp CoSnS, and
pw2wannier90.x < CoSnS.pw2wan > pw2wan.out. Finally I ran wannier90.x CoSnS
and postw90.x CoSnS. The problem occurs in the postw90.x calculation, I can
successfully plot the band structure, however, the previous error occurs
when I try to obtain the anomalous Hall conductivity, as well as the berry
curvature plot.
scf.in
&CONTROL
calculation = 'scf'
prefix = 'CoSnS'
restart_mode='from_scratch'
outdir = './outdir/'
pseudo_dir = '/global/scratch/lolzen/qe-6.7/SSSP_precision_pseudos'
/
&system
ibrav=0, celldm(1) = 10.16896836537393,
nat=7, ntyp=7,
ecutwfc=50,
ecutrho=500,
occupations = 'smearing', degauss = 0.001, smearing = 'gaussian'
noncolin=.true.
lspinorb=.true.
starting_magnetization(1)=0.30
starting_magnetization(2)=0.30
starting_magnetization(3)=0.30
starting_magnetization(4)=0.0
starting_magnetization(5)=0.0
starting_magnetization(6)=0.0
starting_magnetization(7)=0.0
/
&electrons
conv_thr=1e-7,
/
ATOMIC_SPECIES
Co1 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Co2 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Co3 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Sn4 118.71 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Sn5 118.71 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
S6 32.065 S.rel-pbe-n-kjpaw_psl.1.0.0.UPF
S7 32.065 S.rel-pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS alat
0.496035508 -0.286386216 0.810546213
-0.00082 0.572772591 0.810546320
-0.496035489 -0.286386110 0.810546239
ATOMIC_POSITIONS (crystal)
Co1 0.4996970.0005480.000330
Co2 0.0004900.4991940.000113
Co3 -0.530.0001080.499861
Sn4 0.5008410.5004890.500291
Sn5 -0.690.0003300.000111
S6 0.71861147820.71861157630.7186114544
S7 0.28138843130.28138835670.2813884748
K_POINTS automatic
6 6 6 0 0 0
#
## nscf.in ###
&CONTROL
calculation = 'nscf'
prefix = 'CoSnS'
restart_mode='from_scratch'
outdir = './outdir/'
pseudo_dir = '/global/scratch/lolzen/qe-6.7/SSSP_precision_pseudos'
/
&system
ibrav=0, celldm(1) = 10.16896836537393,
nat=7, ntyp=7,
ecutwfc=50,
ecutrho=500,
occupations = 'smearing', degauss = 0.001, smearing = 'gaussian'
noncolin=.true.
lspinorb=.true.
starting_magnetization(1)=0.30
starting_magnetization(2)=0.30
starting_magnetization(3)=0.30
starting_magnetization(4)=0.0,
starting_magnetization(5)=0.0,
starting_magnetization(6)=0.0,
starting_magnetization(7)=0.0,
nosym=.true.
/
&electrons
conv_thr=1e-7,
/
ATOMIC_SPECIES
Co1 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Co2 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Co3 58.933195 Co.rel-pbe-spn-kjpaw_psl.0.3.1.UPF
Sn4 118.71 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Sn5 118.71 Sn.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
S6 32.065 S.rel-pbe-n-kjpaw_psl.1.0.0.UPF
S7 32.065 S.rel-pbe-n-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS alat
0.496035508 -0.286386216 0.810546213
-0.00082 0.572772591 0.810546320
-0.496035489 -0.286386110 0.810546239
ATOMIC_POSITIONS (crystal)
Co1 0.4996970.0005480.000330
Co2 0.0004900.4991940.000113
Co3 -0.530.0001080.499861
Sn4 0.5008410.5004890.500291
Sn5 -0.690.0003300.000111
S60.71861147820.71861157630.7186114544
S70.28138843130.28138835670.2813884748
K_POINTS crystal
1000
0.0 0.0 0.0 0.001
0.0 0.0 0.1 0.001
0.0 0.0 0.2 0.001
0.0 0.0 0.3 0.001
0.0 0.0 0.4 0.001
0.0 0.0 0.5 0.001
0.0 0.0 0.6 0.001
0.0 0.0 0.7 0.001
0.0 0.0 0.8 0.001
0.0 0.0 0.9 0.001
0.0 0.1 0.0 0.001
0.0 0.1 0.1 0.001
0.0 0.1 0.2 0.001
0.0 0.1 0.3 0.001
0.0 0.1 0.4 0.001
0.0 0.1 0.5 0.001
0.0 0.1 0.6 0.001
0.0 0.1 0.7 0.001
... (rest is omitted)
##
# CoSnS.win
restart=plot
spinors = T
auto_projections = .true.
num_wann = 110
iprint = 2
dis_win_max = 14.6
dis_froz_max = 14.6
dis_froz_min = 13.8
num_iter = 10
bands_plot = .true.
fermi_energy = 14.3338
kpath = true
kpath_task = bands+curv
kpath_num_points=1000
begin kpoint_path
W 0.75 0.25 0.50 L 0.50 0