I am trying to get wannier mmn amn files from vasp. I do the spin-polarized, non-collinear calculations.
Versions Details: VASP 6.2.1 and wannier90 3.1.0.
After SCF runs vasp writes win.mmn file and trying to find the project. I set NUM_WANN = 12 (asking for both s and p orbitals of Te atom).
However, vasp does not assume NUM_WANN projection instead find 20 projection. I do not understand why vasp rewrites the manual setting of NUM_WANN.
This issue occurs only when I switch on the non-collinear option. VASP-6.2.1 + Wannier90-3.1.0 compilation works well if I switch off the non-collinear. Here is my INCAR setting
ISTART = 0
ENCUT = 500
ISMEAR = 0
SIGMA = 0.1
PREC = Accurate
EDIFF = 1E-6
EDIFFG = -1E-3
IVDW = 20
ISYM = 2
LMAXMIX = 4
LSORBIT = T
ISPIN = 2
MAGMOM = 3*0 3*0 3*1.0
NBANDS = 80
IBRION = -1
ISIF = 2
NSW = -1
NELM = 80
NELMIN = 10
LWANNIER90 = T
LWRITE_MMN_AMN = T
LWANNIER90_RUN = F
NUM_WANN = 12
WANNIER90_WIN = "
spinors=true
kmesh_tol=0.001
guiding_centres = true
Begin Projections
Te : s;p
End Projections
"
Any suggestion to solve this issue is highly appreciated
---- job log file
Code: Select all
running on 40 total cores
distrk: each k-point on 40 cores, 1 groups
distr: one band on 1 cores, 40 groups
vasp.6.2.1 16May21 (build May 25 2023 00:54:08) complex
POSCAR found type information on POSCAR Te
POSCAR found : 1 types and 3 ions
scaLAPACK will be used
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| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
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LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.726515195539E+02 0.72652E+02 -0.54559E+03 7840 0.312E+02
DAV: 2 -0.406343514289E+01 -0.76715E+02 -0.73815E+02 11040 0.601E+01
DAV: 3 -0.911760354886E+01 -0.50542E+01 -0.50444E+01 10760 0.175E+01
DAV: 4 -0.926233398690E+01 -0.14473E+00 -0.14473E+00 12880 0.307E+00
DAV: 5 -0.926318243823E+01 -0.84845E-03 -0.84845E-03 11760 0.267E-01 0.149E+01
DAV: 6 -0.794093704924E+01 0.13222E+01 -0.47818E+00 7840 0.369E+00 0.100E+01
DAV: 7 -0.822407967180E+01 -0.28314E+00 -0.29688E-01 11280 0.110E+00 0.541E+00
DAV: 8 -0.859331450469E+01 -0.36923E+00 -0.19042E-01 9440 0.978E-01 0.117E+00
DAV: 9 -0.882831816407E+01 -0.23500E+00 -0.85921E-02 10560 0.659E-01 0.716E-01
DAV: 10 -0.905751003062E+01 -0.22919E+00 -0.80406E-02 8480 0.576E-01 0.472E-01
DAV: 11 -0.923016238224E+01 -0.17265E+00 -0.61287E-02 9440 0.435E-01 0.289E-01
DAV: 12 -0.932353504784E+01 -0.93373E-01 -0.24943E-02 11040 0.270E-01 0.217E-01
DAV: 13 -0.937765501655E+01 -0.54120E-01 -0.11714E-02 9680 0.181E-01 0.162E-01
DAV: 14 -0.942113510235E+01 -0.43480E-01 -0.23974E-02 9840 0.240E-01 0.765E-02
DAV: 15 -0.944352418684E+01 -0.22389E-01 -0.15791E-03 9840 0.718E-02 0.512E-02
DAV: 16 -0.945927160813E+01 -0.15747E-01 -0.10435E-03 9920 0.565E-02 0.307E-02
DAV: 17 -0.946529503634E+01 -0.60234E-02 -0.75765E-04 10640 0.465E-02 0.307E-02
DAV: 18 -0.946656481071E+01 -0.12698E-02 -0.13090E-04 10240 0.179E-02 0.162E-02
DAV: 19 -0.946694585088E+01 -0.38104E-03 -0.80725E-05 10680 0.140E-02 0.112E-02
DAV: 20 -0.946706308347E+01 -0.11723E-03 -0.21579E-05 10760 0.743E-03 0.108E-02
DAV: 21 -0.946710892570E+01 -0.45842E-04 -0.95950E-06 10320 0.478E-03 0.541E-03
DAV: 22 -0.946712026931E+01 -0.11344E-04 -0.77248E-07 11200 0.175E-03 0.228E-03
DAV: 23 -0.946714365912E+01 -0.23390E-04 -0.36642E-06 9920 0.314E-03 0.446E-03
DAV: 24 -0.946715323782E+01 -0.95787E-05 -0.12361E-06 10800 0.171E-03 0.137E-03
DAV: 25 -0.946715749421E+01 -0.42564E-05 -0.37179E-07 10080 0.100E-03 0.108E-03
DAV: 26 -0.946716153637E+01 -0.40422E-05 -0.44585E-07 10440 0.999E-04 0.590E-04
DAV: 27 -0.946716207630E+01 -0.53993E-06 -0.14439E-08 10400 0.278E-04
Calling wannier_setup of wannier90 in library mode
WANNIER90 mode
Computing MMN
Projection [ 1/20] done
Projection [ 2/20] done
Projection [ 3/20] done
Projection [ 4/20] done
Projection [ 5/20] done
Projection [ 6/20] done
Projection [ 7/20] done
Projection [ 8/20] done
Projection [ 9/20] done
Projection [10/20] done
Projection [11/20] done
Projection [12/20] done
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| SETROTYLM: ERROR: X and Z are not orthogonal (enough): 0.176 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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Best regards,
Muthu Vallinayagam,
Researcher, Dept. of Experimental Physics
TU Freiberg, Germany
