VASP cannot generate wannier input files

[islam]

Hi, I am new to Wannier90,

I am trying to generate the wannier input files using vasp for Fe3Se4 as an example. While I could generate wannier90.win and wannier90.wout files, however I could not generate wannier90.amn, wannier90.mmn and wannier90.eig files to further proceed with the calculations. First I have run standard DFT calculations and used the generated WAVECAR to run the next step.

I always get the error while running the calculations using WANNIER90_WIN tag.
DAV: 14 -0.808586527482E+02 -0.72614E-05 -0.28219E-05 9392 0.418E-02 0.140E-02
DAV: 15 -0.808586532901E+02 -0.54188E-06 -0.44481E-06 6976 0.169E-02
Calling wannier_setup of wannier90 in library mode
*** Error in `vasp_std': corrupted size vs. prev_size: 0x000000000cc43a10 ***
======= Backtrace: =========

Without the WANNIER90_WIN tag, it generates wannier90.eig and wannier90.mmn files but not the wannier90.amn file showing the error
DAV: 14 -0.808586527489E+02 -0.72619E-05 -0.28219E-05 9392 0.418E-02 0.140E-02
DAV: 15 -0.808586532896E+02 -0.54069E-06 -0.44481E-06 6976 0.169E-02
Calling wannier_setup of wannier90 in library mode
UNKOWN mode
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| No projection mode was specified. You can specify projections using |
| wannier90 (NUM_WANN and WANNIER90_WIN tags), LOCPROJ (LOCPROJ tag) |
| or the SCDM method (NUM_WANN and LSCDM tags). |
| |
-----------------------------------------------------------------------------

Computing MMN (overlap matrix elements)

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.


Here I have attached the vasp inputs for everyone to check. Similar calculations I did for SrFe18O27, which ran into the same error.

Please guide me through this issue.

Thank you in advance.
Riyajul Islam

INCAR
#SCF calculation
System = Fe6Se8
PREC = Normal
ISTART = 1
ICHARG = 2

#electronic optimization
ENCUT = 600
ISMEAR = 0
SIGMA = 0.01

#Ionic relaxation
IBRION = -1
NSW = 0
EDIFF = 1E-6
EDIFFG = -0.01

#Spin-polarization calculations
ISPIN = 2
LORBIT = 11
MAGMOM = 2*-5.0 4*5.0 8*0.6

LWANNIER90_RUN = .TRUE.
LWANNIER90 =.TRUE.
#LWRITE_UNK = .TRUE.
LWRITE_MMN_AMN = .TRUE.

NUM_WANN = 64

WANNIER90_WIN = "
#spinors=.true.
Begin Projections
Fe:d;s
Se:s;p
End Projections
"

ISYM = 2
LWAVE = .FALSE.
LCHARG = .FALSE.

NCORE = 1


POSCAR
Fe6Se8
1.00000000000000
6.1436650902674677 0.0000000000000000 0.0517839008141288
0.0000000000000000 3.4113110207783142 0.0000000000000000
-0.5368185867004571 0.0000000000000000 11.3673773032774363
Fe Se
6 8
Direct
0.9999999959999997 0.0000000000000000 0.4999999830000021
0.5000000000000000 0.5000000000000000 -0.0000000000000000
0.0540077096407232 -0.0000000000000000 0.2428945531484128
0.9459922933592806 -0.0000000000000000 0.7571053488515863
0.5540077396407186 0.5000000000000000 0.7428945581484095
0.4459922743592825 0.5000000000000000 0.2571054298515892
0.3398222602555607 -0.0000000000000000 0.8609821318665702
0.6601777507444366 0.0000000000000000 0.1390178241334261
0.8398222432555629 0.5000000000000000 0.3609822348665752
0.1601777197444377 0.5000000000000000 0.6390178181334256
0.3362054864518045 -0.0000000000000000 0.3925490156216053
0.6637945595481921 0.0000000000000000 0.6074509083783954
0.8362054734518071 0.5000000000000000 0.8925489986216004
0.1637945095481952 0.5000000000000000 0.1074509683784004

[Xu He]

Hi, 

I don't have access to VASP6 so I cannot do the check. But it seems the number of Wannier functions and the projectors is not consistent.

Fe (d+s)   6 projectors each * 6= 36

Se (s+p )  4                         *8 = 32

Then the total number should be 68 instead of 64. 

Maybe this is the reason?

Best wishes,

HeXu

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[islam]

The problem is solved. Thank you so much.

[WQ Mow]

Dear islam,

Did you still remember how you solve this?

Best,

Wangqian

[Владимир Харитонов]

I think you need to remove (or set to FALSE) flag " LWANNIER90 =.TRUE. " from the INCAR file if you are running Wannier90 in library mode,
otherwise if you already have wannier90.win you need to remove flag  "LWANNIER90_RUN = .TRUE." and use flag  "LWANNIER90 =.TRUE."

среда, 21 февраля 2024 г. в 19:28:11 UTC+10, WQ Mow: