[Wannier] Post90w.x Allocation Error?
Stephen Zhang
lolzen at berkeley.edu
Mon Dec 28 01:19:15 CET 2020
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
-0.000000082 0.572772591 0.810546320
-0.496035489 -0.286386110 0.810546239
ATOMIC_POSITIONS (crystal)
Co1 0.4999999697 0.0000000548 0.0000000330
Co2 0.0000000490 0.4999999194 0.0000000113
Co3 -0.0000000053 0.0000000108 0.4999999861
Sn4 0.5000000841 0.5000000489 0.5000000291
Sn5 -0.0000000069 0.0000000330 0.0000000111
S6 0.7186114782 0.7186115763 0.7186114544
S7 0.2813884313 0.2813883567 0.2813884748
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
-0.000000082 0.572772591 0.810546320
-0.496035489 -0.286386110 0.810546239
ATOMIC_POSITIONS (crystal)
Co1 0.4999999697 0.0000000548 0.0000000330
Co2 0.0000000490 0.4999999194 0.0000000113
Co3 -0.0000000053 0.0000000108 0.4999999861
Sn4 0.5000000841 0.5000000489 0.5000000291
Sn5 -0.0000000069 0.0000000330 0.0000000111
S6 0.7186114782 0.7186115763 0.7186114544
S7 0.2813884313 0.2813883567 0.2813884748
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 0.50 0.50
L 0.50 0.50 0.50 K 0.75 0.375 0.375
K 0.75 0.375 0.375 S 0.50 0.00 0.00
S 0.50 0.00 0.00 G 0.00 0.00 0.00
end kpoint_path
bands_plot_format = gnuplot
berry = true
berry_task = ahc
berry_kmesh = 25 25 25
begin unit_cell_cart
bohr
5.044169388954187 -2.9122523707831456 8.242418798670638
-8.338554059606623e-07 5.82450635843226 8.242419886750255
-5.0441691957437875 -2.9122512928724986 8.242419063063817
end unit_cell_cart
begin atoms_frac
Co 2.522084375181132 -1.4561258740716703 4.121209873274468
Co -2.2676244762473504e-07 2.912252534152112 4.121209776053941
Co -2.522084554492049 -1.4561255276163503 4.121209462295599
Sn -4.2893221863238296e-08 1.3025397325172605e-06 12.363630210338503
Sn -9.079507437376834e-08 1.7997726183578355e-07 3.066180181519394e-07
S -3.403237092136635e-07 2.577193062069938e-06 17.76929185488282
S -3.996913910953026e-07 1.9708785914396287e-07 6.957964011857588
end atoms_frac
mp_grid = 10 10 10
begin kpoints
0.0 0.0 0.0 0.001
0.0 0.0 0.1 0.001
... (rest is omitted)
###########################
####### CoSnS.pw2wan ######
&inputpp
outdir = './outdir/'
prefix = 'CoSnS'
seedname = 'CoSnS'
scdm_proj = .true.
scdm_entanglement = 'erfc'
scdm_mu = 14.3338
scdm_sigma = 3.5
write_mmn = .true.
write_amn = .true.
write_spn = .false.
write_unk = .false.
/
#######################
On Sun, Dec 27, 2020 at 9:39 AM Stephen Zhang <lolzen at berkeley.edu> wrote:
> Hi everyone,
>
> I'm currently trying to plot the k-space berry curvature for Co3Sn2S2
> using Wannier90. When doing so, I've encountered the error below,
>
> "Error in allocating crdist_ws in ws_translate_dist"
>
> Looking at the source code, I'm not exactly sure what triggers this error,
> or how to fix it. If anyone could provide me with some hint or ideas on
> what might cause this error to appear, I would really appreciate it.
>
> Thanks!
> Stephen
> --
> *University of California, Berkeley*
> *Department of Letter and Sciences*
>
--
*University of California, Berkeley*
*Department of Letter and Sciences*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20201227/742a3abc/attachment.html>
More information about the Wannier
mailing list