Hi there,
I use vasp.6.5.0 compiled with the wannier90 interface. But in my case, I meet the following problem:
Code: Select all
werner@x13dai-t:~/Cd3As2-input.rev1/3-wannier$ mpirun -n 12 vasp_ncl
running 12 mpi-ranks, on 1 nodes
distrk: each k-point on 12 cores, 1 groups
distr: one band on 1 cores, 12 groups
vasp.6.5.0 16Dec24 (build Dec 29 2024 16:03:31) complex
POSCAR found type information on POSCAR CdAs
POSCAR found : 2 types and 10 ions
Reading from existing POTCAR
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| 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). |
| |
-----------------------------------------------------------------------------
Reading from existing POTCAR
LDA part: xc-table for (Slater+PW92), standard interpolation
found WAVECAR, reading the header
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
reading imaginary part of occupancies ...
charge-density read from file: Cd3As2-scf
reading imaginary part of occupancies ...
magnetization density read from file 1
reading imaginary part of occupancies ...
magnetization density read from file 2
reading imaginary part of occupancies ...
magnetization density read from file 3
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227613321810E+02 -0.22761E+02 -0.39116E-04 19644 0.626E-02
Calling wannier_setup of wannier90 in library 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 !!! |
| |
| The wannier interface is returning 128 projections while NUM_WANN |
| is 104. I will continue by using NUM_WANN but you should probably |
| change NUM_WANN or the wannier90 input file. |
| |
-----------------------------------------------------------------------------
Wannier90 mode
Computing MMN (overlap matrix elements)
Computing SPN (spin-matrix elements)
Computing AMN (projections onto localized orbitals)
Write UNK files
1 F= -.22761332E+02 E0= -.22761261E+02 d E =-.283333E-03 mag= 0.0000 -0.0000 0.0000
I have set the following parameter in INCAR:
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werner@x13dai-t:~/Cd3As2-input.rev1/3-wannier$ grep -i ^num_wann INCAR
num_wann = 104
But, as you can see, the following problem remains:
The wannier interface is returning 128 projections while NUM_WANN is 104.
The detailed steps to the test are as follows:
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$ cd ~/Cd3As2-input.rev1/1-scf
$ module load vasp
$ module list
Currently Loaded Modules:
1) lmod 3) oneapi/2024.2.0 5) wannier90/v3.1.0-serial-oneapi.2024.2.0 7) vasp/6.5.0-oneapi.2024.2.0
2) utils/fi_psm3_uuid 4) hdf5/1.14.4_3-oneapi.2024.2.0 6) dftd4/devhub-oneapi.2024.2.0
$ mpirun -n 12 vasp_ncl
$ cp CONTCAR POSCAR
$ cp POSCAR CHGCAR WAVECAR ../3-wannier/
$ cd ../3-wannier/
$ mpirun -n 12 vasp_ncl
FYI, the detailed input files are attached.
Regards,
Zhao
