Page 1 of 2
VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Thu Jan 02, 2025 2:09 am
by hszhao.cn@gmail.com
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:
Code: Select all
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:
Code: Select all
$ 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
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Thu Jan 02, 2025 6:54 am
by hszhao.cn@gmail.com
See here for the related discussion.
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Thu Jan 02, 2025 2:13 pm
by hszhao.cn@gmail.com
I got it. According to the comments here, I should specify NUM_WANN in the INCAR file directly as shown below instead of via the wannier90_win tag:
Attached are the working input files.
Regards,
Zhao
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Sat Jan 11, 2025 2:38 am
by hszhao.cn@gmail.com
But I have another problem:
Even I have set the following in the wannier90_win tag:
The XSF file has not been generated yet.
Regards,
Zhao
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Fri Jan 17, 2025 2:34 am
by hszhao.cn@gmail.com
See here for the related discussion.
Regards,
Zhao
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Fri Jan 17, 2025 8:06 am
by christopher_sheldon1
Hi Zhao,
Thank you for your question.
I can't see anything that is immediately wrong. Would you be able to upload the OUTCAR and wannier90.wout files?
Best wishes,
Chris
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Sat Jan 18, 2025 6:52 am
by hszhao.cn@gmail.com
Dear Chris,
The following is the full file list I get:
Code: Select all
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ ls
CHG PROCAR UNK00012.NC UNK00025.NC UNK00038.NC UNK00051.NC UNK00064.NC
CHGCAR REPORT UNK00013.NC UNK00026.NC UNK00039.NC UNK00052.NC vaspout.h5
CONTCAR UNK00001.NC UNK00014.NC UNK00027.NC UNK00040.NC UNK00053.NC vasprun.xml
DOSCAR UNK00002.NC UNK00015.NC UNK00028.NC UNK00041.NC UNK00054.NC wannier90.amn
EIGENVAL UNK00003.NC UNK00016.NC UNK00029.NC UNK00042.NC UNK00055.NC wannier90.eig
IBZKPT UNK00004.NC UNK00017.NC UNK00030.NC UNK00043.NC UNK00056.NC wannier90.mmn
INCAR UNK00005.NC UNK00018.NC UNK00031.NC UNK00044.NC UNK00057.NC wannier90.spn
KPOINTS UNK00006.NC UNK00019.NC UNK00032.NC UNK00045.NC UNK00058.NC wannier90.win
OSZICAR UNK00007.NC UNK00020.NC UNK00033.NC UNK00046.NC UNK00059.NC wannier90.wout
OUTCAR UNK00008.NC UNK00021.NC UNK00034.NC UNK00047.NC UNK00060.NC WAVECAR
PCDAT UNK00009.NC UNK00022.NC UNK00035.NC UNK00048.NC UNK00061.NC XDATCAR
POSCAR UNK00010.NC UNK00023.NC UNK00036.NC UNK00049.NC UNK00062.NC
POTCAR UNK00011.NC UNK00024.NC UNK00037.NC UNK00050.NC UNK00063.NC
I have attached the files you requested.
Regards,
Zhao
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Mon Jan 20, 2025 2:47 pm
by christopher_sheldon1
Dear Zhao,
Thank you for the files. Your wannier90.wout shows that Wannier90 exits after the setup, so the Wannier functions are never generated themselves. This issue comes from setting site_symmetry = .true.. If you set it to site_symmetry = .false., then Wannier90 will run. There is then an issue with the energy window (dis_win_min = -10.0 and dis_win_max = 10.0) that you have selected. It does not cover all of the 140 bands that you want to select. To fix this, you need to increase the energy window. I set dis_win_max = 12.0. After this, Wannier90 should run. Let me know if you have any further issues.
Best wishes,
Chris
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Tue Jan 21, 2025 3:08 am
by hszhao.cn@gmail.com
Dear Chris,
I tried exactly as you suggested, but I still couldn't generate the XSF file:
Code: Select all
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ ls
CHG POTCAR UNK00010.NC UNK00022.NC UNK00034.NC UNK00046.NC UNK00058.NC wannier90.spn
CHGCAR PROCAR UNK00011.NC UNK00023.NC UNK00035.NC UNK00047.NC UNK00059.NC wannier90.win
CONTCAR REPORT UNK00012.NC UNK00024.NC UNK00036.NC UNK00048.NC UNK00060.NC wannier90.wout
DOSCAR UNK00001.NC UNK00013.NC UNK00025.NC UNK00037.NC UNK00049.NC UNK00061.NC WAVECAR
EIGENVAL UNK00002.NC UNK00014.NC UNK00026.NC UNK00038.NC UNK00050.NC UNK00062.NC XDATCAR
IBZKPT UNK00003.NC UNK00015.NC UNK00027.NC UNK00039.NC UNK00051.NC UNK00063.NC
INCAR UNK00004.NC UNK00016.NC UNK00028.NC UNK00040.NC UNK00052.NC UNK00064.NC
KPOINTS UNK00005.NC UNK00017.NC UNK00029.NC UNK00041.NC UNK00053.NC vaspout.h5
OSZICAR UNK00006.NC UNK00018.NC UNK00030.NC UNK00042.NC UNK00054.NC vasprun.xml
OUTCAR UNK00007.NC UNK00019.NC UNK00031.NC UNK00043.NC UNK00055.NC wannier90.amn
PCDAT UNK00008.NC UNK00020.NC UNK00032.NC UNK00044.NC UNK00056.NC wannier90.eig
POSCAR UNK00009.NC UNK00021.NC UNK00033.NC UNK00045.NC UNK00057.NC wannier90.mmn
Regards,
Zhao
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Thu Jan 23, 2025 8:57 am
by christopher_sheldon1
Dear Zhao,
Could you try running Wannier90 from the command line. I found that that worked for me. It seems to be an issue with Wannier90 running in library mode (the mode that it is submitted by VASP). All of the settings are otherwise fine. I have not run the job to completion but Wannier90 seemed to function normally. Make sure that the UNK00***.NC files are in the directory before running or it will exit when trying to plot as it can't find them to plot. I think that this step is where your XSF file should be generated. Let me know if this works.
Best wishes,
Chris
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Thu Jan 23, 2025 12:10 pm
by hszhao.cn@gmail.com
Dear Chris,
See below:
Code: Select all
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ module load wannier90/v3.1.0-parallel-oneapi.2024.2.0
Loads the wannier90/v3.1.0-serial-oneapi.2024.2.0 environment.
Loads the wannier90/v3.1.0-parallel-oneapi.2024.2.0 environment.
The following have been reloaded with a version change:
1) wannier90/v3.1.0-serial-oneapi.2024.2.0 => wannier90/v3.1.0-parallel-oneapi.2024.2.0
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ mpirun -np 12 wannier90.x -pp wannier90
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ ls
CHG KPOINTS REPORT UNK00007.NC UNK00014.NC UNK00021.NC UNK00028.NC UNK00035.NC UNK00042.NC UNK00049.NC UNK00056.NC UNK00063.NC wannier90.nnkp
CHGCAR OSZICAR UNK00001.NC UNK00008.NC UNK00015.NC UNK00022.NC UNK00029.NC UNK00036.NC UNK00043.NC UNK00050.NC UNK00057.NC UNK00064.NC wannier90.spn
CONTCAR OUTCAR UNK00002.NC UNK00009.NC UNK00016.NC UNK00023.NC UNK00030.NC UNK00037.NC UNK00044.NC UNK00051.NC UNK00058.NC vaspout.h5 wannier90.win
DOSCAR PCDAT UNK00003.NC UNK00010.NC UNK00017.NC UNK00024.NC UNK00031.NC UNK00038.NC UNK00045.NC UNK00052.NC UNK00059.NC vasprun.xml wannier90.wout
EIGENVAL POSCAR UNK00004.NC UNK00011.NC UNK00018.NC UNK00025.NC UNK00032.NC UNK00039.NC UNK00046.NC UNK00053.NC UNK00060.NC wannier90.amn WAVECAR
IBZKPT POTCAR UNK00005.NC UNK00012.NC UNK00019.NC UNK00026.NC UNK00033.NC UNK00040.NC UNK00047.NC UNK00054.NC UNK00061.NC wannier90.eig XDATCAR
INCAR PROCAR UNK00006.NC UNK00013.NC UNK00020.NC UNK00027.NC UNK00034.NC UNK00041.NC UNK00048.NC UNK00055.NC UNK00062.NC wannier90.mmn
Regards,
Zhao
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Thu Jan 23, 2025 12:56 pm
by ahampel
Hi Zhao,
sorry for jumping in here. But please run:
the option -pp only runs the pre-processing step of W90 not the actual calculation. After wannier90 has run please take a look at wannier90.wout wannier90.werr for details why the job did not work. You can also upload the wannier90.wout file here and we can take a look. But probably this is more a question for wannier90 then.
Best,
Alex
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Fri Jan 24, 2025 2:36 am
by hszhao.cn@gmail.com
Dear Alex,
See below:
Code: Select all
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ module load vasp
Loads the hdf5/1.14.4_3-oneapi.2024.2.0 environment.
Loads the wannier90/v3.1.0-parallel-oneapi.2024.2.0 environment.
Loads the wannier90/v3.1.0-serial-oneapi.2024.2.0 environment.
Loads the dftd4/devhub-oneapi.2024.2.0 environment.
Loads the vasp/6.5.0-oneapi.2024.2.0 environment.
The following have been reloaded with a version change:
1) wannier90/v3.1.0-parallel-oneapi.2024.2.0 => wannier90/v3.1.0-serial-oneapi.2024.2.0
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ mpirun -n 36 vasp_ncl
running 36 mpi-ranks, on 1 nodes
distrk: each k-point on 36 cores, 1 groups
distr: one band on 1 cores, 36 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 -0.227613321930E+02 -0.22761E+02 -0.39153E-04 20880 0.626E-02
Calling wannier_setup of wannier90 in library mode
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
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ module load wannier90/v3.1.0-parallel-oneapi.2024.2.0
Loads the wannier90/v3.1.0-serial-oneapi.2024.2.0 environment.
Loads the wannier90/v3.1.0-parallel-oneapi.2024.2.0 environment.
The following have been reloaded with a version change:
1) wannier90/v3.1.0-serial-oneapi.2024.2.0 => wannier90/v3.1.0-parallel-oneapi.2024.2.0
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ mpirun -np 4 wannier90.x wannier90
forrtl: severe (24): end-of-file during read, unit 11, file /home/werner/Cd3As2-input.rev2/3-wannier/UNK00001.NC
Image PC Routine Line Source
wannier90.x 0000000000555DE2 Unknown Unknown Unknown
wannier90.x 00000000004E283D Unknown Unknown Unknown
wannier90.x 00000000004D2621 Unknown Unknown Unknown
wannier90.x 0000000000407845 Unknown Unknown Unknown
wannier90.x 000000000040646D Unknown Unknown Unknown
libc.so.6 0000148DB9429D90 Unknown Unknown Unknown
libc.so.6 0000148DB9429E40 __libc_start_main Unknown Unknown
wannier90.x 0000000000406385 Unknown Unknown Unknown
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 1 PID 23169 RUNNING AT x13dai-t
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 2 PID 23170 RUNNING AT x13dai-t
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 3 PID 23171 RUNNING AT x13dai-t
= KILLED BY SIGNAL: 9 (Killed)
===================================================================================
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ ls
CHG OUTCAR UNK00004.NC UNK00013.NC UNK00022.NC UNK00031.NC UNK00040.NC UNK00049.NC UNK00058.NC wannier90.amn wannier90_tb.dat
CHGCAR PCDAT UNK00005.NC UNK00014.NC UNK00023.NC UNK00032.NC UNK00041.NC UNK00050.NC UNK00059.NC wannier90_centres.xyz wannier90.win
CONTCAR POSCAR UNK00006.NC UNK00015.NC UNK00024.NC UNK00033.NC UNK00042.NC UNK00051.NC UNK00060.NC wannier90.chk wannier90.wout
DOSCAR POTCAR UNK00007.NC UNK00016.NC UNK00025.NC UNK00034.NC UNK00043.NC UNK00052.NC UNK00061.NC wannier90.eig wannier90_wsvec.dat
EIGENVAL PROCAR UNK00008.NC UNK00017.NC UNK00026.NC UNK00035.NC UNK00044.NC UNK00053.NC UNK00062.NC wannier90_hr.dat WAVECAR
IBZKPT REPORT UNK00009.NC UNK00018.NC UNK00027.NC UNK00036.NC UNK00045.NC UNK00054.NC UNK00063.NC wannier90.mmn XDATCAR
INCAR UNK00001.NC UNK00010.NC UNK00019.NC UNK00028.NC UNK00037.NC UNK00046.NC UNK00055.NC UNK00064.NC wannier90.nnkp
KPOINTS UNK00002.NC UNK00011.NC UNK00020.NC UNK00029.NC UNK00038.NC UNK00047.NC UNK00056.NC vaspout.h5 wannier90_r.dat
OSZICAR UNK00003.NC UNK00012.NC UNK00021.NC UNK00030.NC UNK00039.NC UNK00048.NC UNK00057.NC vasprun.xml wannier90.spn
Regards,
Zhao
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Fri Jan 24, 2025 1:44 pm
by ahampel
Dear Zhao,
I actually tried your example and I realized there is actually a bug in VASP that has not been tracked so far. The written UNK.NC files are not readable by wannier90 currently. The this post for reference: https://www.vasp.at/forum/viewtopic.php?t=19596 . I made a known issue (https://www.vasp.at/wiki/index.php/Known_issues) , but there is not immediate fix for this unfortunately. However, there is an experimental flag mentioned in the other forum topic LWRITE_WANNIER_XSF=.TRUE. , that instructs VASP to calculate the real space Wannier functions internally and writes directly the xsf files. You can try this, but there is no guarantee that it works. Note, you have to rerun the VASP job again for this to work. Please remove the LWRITE_UNK flag to speed up things.
Best,
Alex
Re: VASP.6.5.0: The wannier interface is returning 128 projections while NUM_WANN is 104.
Posted: Sat Jan 25, 2025 1:38 am
by hszhao.cn@gmail.com
Dear Alex,
It works, as shown below:
Code: Select all
werner@x13dai-t:~/Cd3As2-input.rev2/1-scf$ module load vasp
Notice: Generated new FI_PSM3_UUID: 3e422643-6318-4814-aa82-1dfe4281562d
Loads the hdf5/1.14.4_3-oneapi.2024.2.0 environment.
Loads the wannier90/v3.1.0-serial-oneapi.2024.2.0 environment.
Loads the dftd4/devhub-oneapi.2024.2.0 environment.
Loads the vasp/6.5.0-oneapi.2024.2.0 environment.
werner@x13dai-t:~/Cd3As2-input.rev2/1-scf$ mpirun -n 36 vasp_ncl
werner@x13dai-t:~/Cd3As2-input.rev2/1-scf$ cp CHGCAR WAVECAR ../3-wannier/
werner@x13dai-t:~/Cd3As2-input.rev2/1-scf$ cd ../3-wannier/
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ ls
CHGCAR INCAR KPOINTS POSCAR POTCAR wannier90.win WAVECAR
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ mpirun -n 36 vasp_ncl
running 36 mpi-ranks, on 1 nodes
distrk: each k-point on 36 cores, 1 groups
distr: one band on 1 cores, 36 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 -0.227613321931E+02 -0.22761E+02 -0.39153E-04 20880 0.626E-02
Calling wannier_setup of wannier90 in library mode
Wannier90 mode
Computing MMN (overlap matrix elements)
Computing SPN (spin-matrix elements)
Computing AMN (projections onto localized orbitals)
Write wannier XSF files
1 F= -.22761332E+02 E0= -.22761261E+02 d E =-.283333E-03 mag= -0.0000 -0.0000 -0.0000
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ ls
CHG wannier_128_spinor_1.xsf wannier_35_spinor_2.xsf wannier_70_spinor_1.xsf
CHGCAR wannier_128_spinor_2.xsf wannier_36_spinor_1.xsf wannier_70_spinor_2.xsf
CONTCAR wannier_129_spinor_1.xsf wannier_36_spinor_2.xsf wannier_71_spinor_1.xsf
DOSCAR wannier_129_spinor_2.xsf wannier_37_spinor_1.xsf wannier_71_spinor_2.xsf
EIGENVAL wannier_12_spinor_1.xsf wannier_37_spinor_2.xsf wannier_72_spinor_1.xsf
IBZKPT wannier_12_spinor_2.xsf wannier_38_spinor_1.xsf wannier_72_spinor_2.xsf
INCAR wannier_130_spinor_1.xsf wannier_38_spinor_2.xsf wannier_73_spinor_1.xsf
KPOINTS wannier_130_spinor_2.xsf wannier_39_spinor_1.xsf wannier_73_spinor_2.xsf
OSZICAR wannier_131_spinor_1.xsf wannier_39_spinor_2.xsf wannier_74_spinor_1.xsf
OUTCAR wannier_131_spinor_2.xsf wannier_3_spinor_1.xsf wannier_74_spinor_2.xsf
PCDAT wannier_132_spinor_1.xsf wannier_3_spinor_2.xsf wannier_75_spinor_1.xsf
POSCAR wannier_132_spinor_2.xsf wannier_40_spinor_1.xsf wannier_75_spinor_2.xsf
POTCAR wannier_133_spinor_1.xsf wannier_40_spinor_2.xsf wannier_76_spinor_1.xsf
PROCAR wannier_133_spinor_2.xsf wannier_41_spinor_1.xsf wannier_76_spinor_2.xsf
REPORT wannier_134_spinor_1.xsf wannier_41_spinor_2.xsf wannier_77_spinor_1.xsf
vaspout.h5 wannier_134_spinor_2.xsf wannier_42_spinor_1.xsf wannier_77_spinor_2.xsf
vasprun.xml wannier_135_spinor_1.xsf wannier_42_spinor_2.xsf wannier_78_spinor_1.xsf
wannier_100_spinor_1.xsf wannier_135_spinor_2.xsf wannier_43_spinor_1.xsf wannier_78_spinor_2.xsf
wannier_100_spinor_2.xsf wannier_136_spinor_1.xsf wannier_43_spinor_2.xsf wannier_79_spinor_1.xsf
wannier_101_spinor_1.xsf wannier_136_spinor_2.xsf wannier_44_spinor_1.xsf wannier_79_spinor_2.xsf
wannier_101_spinor_2.xsf wannier_137_spinor_1.xsf wannier_44_spinor_2.xsf wannier_7_spinor_1.xsf
wannier_102_spinor_1.xsf wannier_137_spinor_2.xsf wannier_45_spinor_1.xsf wannier_7_spinor_2.xsf
wannier_102_spinor_2.xsf wannier_138_spinor_1.xsf wannier_45_spinor_2.xsf wannier_80_spinor_1.xsf
wannier_103_spinor_1.xsf wannier_138_spinor_2.xsf wannier_46_spinor_1.xsf wannier_80_spinor_2.xsf
wannier_103_spinor_2.xsf wannier_139_spinor_1.xsf wannier_46_spinor_2.xsf wannier_81_spinor_1.xsf
wannier_104_spinor_1.xsf wannier_139_spinor_2.xsf wannier_47_spinor_1.xsf wannier_81_spinor_2.xsf
wannier_104_spinor_2.xsf wannier_13_spinor_1.xsf wannier_47_spinor_2.xsf wannier_82_spinor_1.xsf
wannier_105_spinor_1.xsf wannier_13_spinor_2.xsf wannier_48_spinor_1.xsf wannier_82_spinor_2.xsf
wannier_105_spinor_2.xsf wannier_140_spinor_1.xsf wannier_48_spinor_2.xsf wannier_83_spinor_1.xsf
wannier_106_spinor_1.xsf wannier_140_spinor_2.xsf wannier_49_spinor_1.xsf wannier_83_spinor_2.xsf
wannier_106_spinor_2.xsf wannier_14_spinor_1.xsf wannier_49_spinor_2.xsf wannier_84_spinor_1.xsf
wannier_107_spinor_1.xsf wannier_14_spinor_2.xsf wannier_4_spinor_1.xsf wannier_84_spinor_2.xsf
wannier_107_spinor_2.xsf wannier_15_spinor_1.xsf wannier_4_spinor_2.xsf wannier_85_spinor_1.xsf
wannier_108_spinor_1.xsf wannier_15_spinor_2.xsf wannier_50_spinor_1.xsf wannier_85_spinor_2.xsf
wannier_108_spinor_2.xsf wannier_16_spinor_1.xsf wannier_50_spinor_2.xsf wannier_86_spinor_1.xsf
wannier_109_spinor_1.xsf wannier_16_spinor_2.xsf wannier_51_spinor_1.xsf wannier_86_spinor_2.xsf
wannier_109_spinor_2.xsf wannier_17_spinor_1.xsf wannier_51_spinor_2.xsf wannier_87_spinor_1.xsf
wannier_10_spinor_1.xsf wannier_17_spinor_2.xsf wannier_52_spinor_1.xsf wannier_87_spinor_2.xsf
wannier_10_spinor_2.xsf wannier_18_spinor_1.xsf wannier_52_spinor_2.xsf wannier_88_spinor_1.xsf
wannier_110_spinor_1.xsf wannier_18_spinor_2.xsf wannier_53_spinor_1.xsf wannier_88_spinor_2.xsf
wannier_110_spinor_2.xsf wannier_19_spinor_1.xsf wannier_53_spinor_2.xsf wannier_89_spinor_1.xsf
wannier_111_spinor_1.xsf wannier_19_spinor_2.xsf wannier_54_spinor_1.xsf wannier_89_spinor_2.xsf
wannier_111_spinor_2.xsf wannier_1_spinor_1.xsf wannier_54_spinor_2.xsf wannier_8_spinor_1.xsf
wannier_112_spinor_1.xsf wannier_1_spinor_2.xsf wannier_55_spinor_1.xsf wannier_8_spinor_2.xsf
wannier_112_spinor_2.xsf wannier_20_spinor_1.xsf wannier_55_spinor_2.xsf wannier90.amn
wannier_113_spinor_1.xsf wannier_20_spinor_2.xsf wannier_56_spinor_1.xsf wannier90.eig
wannier_113_spinor_2.xsf wannier_21_spinor_1.xsf wannier_56_spinor_2.xsf wannier90.mmn
wannier_114_spinor_1.xsf wannier_21_spinor_2.xsf wannier_57_spinor_1.xsf wannier_90_spinor_1.xsf
wannier_114_spinor_2.xsf wannier_22_spinor_1.xsf wannier_57_spinor_2.xsf wannier_90_spinor_2.xsf
wannier_115_spinor_1.xsf wannier_22_spinor_2.xsf wannier_58_spinor_1.xsf wannier90.spn
wannier_115_spinor_2.xsf wannier_23_spinor_1.xsf wannier_58_spinor_2.xsf wannier90.win
wannier_116_spinor_1.xsf wannier_23_spinor_2.xsf wannier_59_spinor_1.xsf wannier90.wout
wannier_116_spinor_2.xsf wannier_24_spinor_1.xsf wannier_59_spinor_2.xsf wannier_91_spinor_1.xsf
wannier_117_spinor_1.xsf wannier_24_spinor_2.xsf wannier_5_spinor_1.xsf wannier_91_spinor_2.xsf
wannier_117_spinor_2.xsf wannier_25_spinor_1.xsf wannier_5_spinor_2.xsf wannier_92_spinor_1.xsf
wannier_118_spinor_1.xsf wannier_25_spinor_2.xsf wannier_60_spinor_1.xsf wannier_92_spinor_2.xsf
wannier_118_spinor_2.xsf wannier_26_spinor_1.xsf wannier_60_spinor_2.xsf wannier_93_spinor_1.xsf
wannier_119_spinor_1.xsf wannier_26_spinor_2.xsf wannier_61_spinor_1.xsf wannier_93_spinor_2.xsf
wannier_119_spinor_2.xsf wannier_27_spinor_1.xsf wannier_61_spinor_2.xsf wannier_94_spinor_1.xsf
wannier_11_spinor_1.xsf wannier_27_spinor_2.xsf wannier_62_spinor_1.xsf wannier_94_spinor_2.xsf
wannier_11_spinor_2.xsf wannier_28_spinor_1.xsf wannier_62_spinor_2.xsf wannier_95_spinor_1.xsf
wannier_120_spinor_1.xsf wannier_28_spinor_2.xsf wannier_63_spinor_1.xsf wannier_95_spinor_2.xsf
wannier_120_spinor_2.xsf wannier_29_spinor_1.xsf wannier_63_spinor_2.xsf wannier_96_spinor_1.xsf
wannier_121_spinor_1.xsf wannier_29_spinor_2.xsf wannier_64_spinor_1.xsf wannier_96_spinor_2.xsf
wannier_121_spinor_2.xsf wannier_2_spinor_1.xsf wannier_64_spinor_2.xsf wannier_97_spinor_1.xsf
wannier_122_spinor_1.xsf wannier_2_spinor_2.xsf wannier_65_spinor_1.xsf wannier_97_spinor_2.xsf
wannier_122_spinor_2.xsf wannier_30_spinor_1.xsf wannier_65_spinor_2.xsf wannier_98_spinor_1.xsf
wannier_123_spinor_1.xsf wannier_30_spinor_2.xsf wannier_66_spinor_1.xsf wannier_98_spinor_2.xsf
wannier_123_spinor_2.xsf wannier_31_spinor_1.xsf wannier_66_spinor_2.xsf wannier_99_spinor_1.xsf
wannier_124_spinor_1.xsf wannier_31_spinor_2.xsf wannier_67_spinor_1.xsf wannier_99_spinor_2.xsf
wannier_124_spinor_2.xsf wannier_32_spinor_1.xsf wannier_67_spinor_2.xsf wannier_9_spinor_1.xsf
wannier_125_spinor_1.xsf wannier_32_spinor_2.xsf wannier_68_spinor_1.xsf wannier_9_spinor_2.xsf
wannier_125_spinor_2.xsf wannier_33_spinor_1.xsf wannier_68_spinor_2.xsf WAVECAR
wannier_126_spinor_1.xsf wannier_33_spinor_2.xsf wannier_69_spinor_1.xsf XDATCAR
wannier_126_spinor_2.xsf wannier_34_spinor_1.xsf wannier_69_spinor_2.xsf
wannier_127_spinor_1.xsf wannier_34_spinor_2.xsf wannier_6_spinor_1.xsf
wannier_127_spinor_2.xsf wannier_35_spinor_1.xsf wannier_6_spinor_2.xsf
Regards,
Zhao