Re: [Wannier] Post90w.x Allocation Error?

[Jonathan Yates]

Dear Stephen,

One way to trigger this error is if your calculation is trying to use more RAM 
than is available on your machine.

An AHC calculation will need more RAM than a simple band-structure - which 
could explain why one calculation ran and the other failed.

Interpolation needs matrices which are of the order of num_wann x num_wann x 
num_kpoints. These are not distributed - and so they will add up. You have 
num_wann=110 and num_kpoints=10^3, both reasonably large. Perhaps you could try 
a 8x8x8 grid as this should roughly half the memory requirement. If it runs 
monitor the job to see if it confirms the large memory hypothesis. If you need 
the accuracy of a 10^3 grid, then you would need to find a machine with more 
RAM.

btw - your second email contained most of the info I needed to suggest a fix. 
However, in future it would help if you said which version of Wannier90 you are 
running.

Jonathan

> On 27 Dec 2020, at 17:39, Stephen Zhang  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
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Re: [Wannier] Post90w.x Allocation Error?

[Stephen Zhang]

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 

calculation = 'scf'
prefix = 'CoSnS'
restart_mode='from_scratch'
outdir = './outdir/'
pseudo_dir = '/global/scratch/lolzen/qe-6.7/SSSP_precision_pseudos'
/

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
/

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 ###

calculation = 'nscf'
prefix = 'CoSnS'
restart_mode='from_scratch'
outdir = './outdir/'
pseudo_dir = '/global/scratch/lolzen/qe-6.7/SSSP_precision_pseudos'
/

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.
/

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 0.50 0.50
L 0.50 0.50 0.50 K 0.75 0.375 0.375
K