Queries about input and output files, running specific calculations, etc.
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hszhao.cn@gmail.com
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#16
Post
by hszhao.cn@gmail.com » Sat Jan 25, 2025 8:49 am
But, if I run the following commands furthermore:
Code: Select all
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ module load wannier90/v3.1.0-parallel-oneapi.2024.2.0
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ mpirun -np 36 wannier90.x wannier90
The following files will be generated further
Code: Select all
wannier90_centres.xyz
wannier90.chk
wannier90_hr.dat
wannier90_r.dat
wannier90_tb.dat
wannier90_wsvec.dat
Regards,
Zhao
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hszhao.cn@gmail.com
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- Posts: 212
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#17
Post
by hszhao.cn@gmail.com » Sat Jan 25, 2025 8:50 am
But, if I run the following commands furthermore:
Code: Select all
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ module load wannier90/v3.1.0-parallel-oneapi.2024.2.0
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ mpirun -np 36 wannier90.x wannier90
The following files will be generated further:
Code: Select all
wannier90_centres.xyz
wannier90.chk
wannier90_hr.dat
wannier90_r.dat
wannier90_tb.dat
wannier90_wsvec.dat
Regards,
Zhao
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hszhao.cn@gmail.com
- Full Member
- Posts: 212
- Joined: Tue Oct 13, 2020 11:32 pm
#18
Post
by hszhao.cn@gmail.com » Sat Jan 25, 2025 8:51 am
But, if I run the following commands furthermore:
Code: Select all
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ module load wannier90/v3.1.0-parallel-oneapi.2024.2.0
werner@x13dai-t:~/Public/repo/github.com/wannier-developers/my_exapmples/Cd3As2-input.rev2/3-wannier$ mpirun -np 36 wannier90.x wannier90
The following files will be generated further:
Code: Select all
wannier90_centres.xyz
wannier90.chk
wannier90_hr.dat
wannier90_r.dat
wannier90_tb.dat
wannier90_wsvec.dat
Regards,
Zhao
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ahampel
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#19
Post
by ahampel » Sat Jan 25, 2025 12:50 pm
Very nice. If you have further problems please do not hesitate to open a new issue. We will probably close this discussion in a few days, if there are no further question related to this specific problem.
Best,
Alex
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hszhao.cn@gmail.com
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- Posts: 212
- Joined: Tue Oct 13, 2020 11:32 pm
#20
Post
by hszhao.cn@gmail.com » Sat Jan 25, 2025 1:58 pm
Dear Alex,
1. My reply above was posted twice due to my accidental mistake. You can delete one of the duplicates and keep just one.
2. I want to know why VASP's Wannier90 library mode cannot generate the following files mentioned above, and why it's necessary to run wannier90.x separately as an additional step to generate them:
Code: Select all
wannier90_centres.xyz
wannier90.chk
wannier90_hr.dat
wannier90_r.dat
wannier90_tb.dat
wannier90_wsvec.dat
I have also attached the newest input files used for now.
Regards,
Zhao
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ahampel
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#21
Post
by ahampel » Mon Jan 27, 2025 8:54 am
I checked your input files and you simply forgot to put:
without this INCAR flag the wannierization steps of W90 is actually not executed. Your resulting xsf files are probably also not correct yet. Note that running your example takes a while. If you see Calling wannier_run of wannier90 in library mode (check wannier90.wout) you can check wannier90.wout for the process. For me this took around 30min for 2000 iterations you specified in the INCAR file.
Afterwards the output files are written.
Best,
Alex
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hszhao.cn@gmail.com
- Full Member
- Posts: 212
- Joined: Tue Oct 13, 2020 11:32 pm
#22
Post
by hszhao.cn@gmail.com » Mon Jan 27, 2025 1:17 pm
Dear Alex,
You are completely correct, as shown below:
Code: Select all
werner@x13dai-t:~/Cd3As2-input.rev2/1-scf$ module load vasp
Notice: Generated new FI_PSM3_UUID: 6cd8f901-01be-4035-ad01-4b1c6214681e
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
running 36 mpi-ranks, on 1 nodes
distrk: each k-point on 36 cores, 1 groups
distr: one band on 4 cores, 9 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
Reading from existing POTCAR
LDA part: xc-table for (Slater+PW92), standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.495159257497E+03 0.49516E+03 -0.33637E+04 18819 0.819E+02
DAV: 2 -0.271763613469E+00 -0.49543E+03 -0.47568E+03 20169 0.262E+02
DAV: 3 -0.231663513453E+02 -0.22895E+02 -0.22648E+02 21141 0.578E+01
DAV: 4 -0.233406353794E+02 -0.17428E+00 -0.17407E+00 20232 0.444E+00
DAV: 5 -0.233418160142E+02 -0.11806E-02 -0.11806E-02 20403 0.333E-01 0.175E+01
DAV: 6 -0.224136412085E+02 0.92817E+00 -0.33280E+00 19818 0.128E+01 0.107E+01
DAV: 7 -0.227661148924E+02 -0.35247E+00 -0.13239E+00 20097 0.475E+00 0.655E+00
DAV: 8 -0.227704399252E+02 -0.43250E-02 -0.98123E-02 19710 0.127E+00 0.318E+00
DAV: 9 -0.227611564672E+02 0.92835E-02 -0.10662E-02 20349 0.678E-01 0.502E-01
DAV: 10 -0.227643498402E+02 -0.31934E-02 -0.42329E-03 19692 0.328E-01 0.169E-01
DAV: 11 -0.227648758446E+02 -0.52600E-03 -0.91630E-04 20601 0.117E-01 0.100E-01
DAV: 12 -0.227649826988E+02 -0.10685E-03 -0.74772E-05 20124 0.351E-02 0.499E-02
DAV: 13 -0.227650747219E+02 -0.92023E-04 -0.85307E-05 19395 0.296E-02 0.287E-02
DAV: 14 -0.227650872036E+02 -0.12482E-04 -0.11272E-05 20556 0.125E-02 0.597E-03
DAV: 15 -0.227650890046E+02 -0.18011E-05 -0.87891E-07 20016 0.269E-03 0.316E-03
DAV: 16 -0.227650901055E+02 -0.11008E-05 -0.17140E-06 19620 0.298E-03 0.992E-04
DAV: 17 -0.227650901453E+02 -0.39810E-07 -0.12478E-07 20826 0.100E-03 0.469E-04
DAV: 18 -0.227650901933E+02 -0.48032E-07 -0.10770E-08 15975 0.310E-04 0.209E-04
DAV: 19 -0.227650902434E+02 -0.50120E-07 -0.35029E-09 14958 0.153E-04 0.714E-05
DAV: 20 -0.227650902562E+02 -0.12751E-07 -0.39325E-10 11844 0.629E-05 0.336E-05
DAV: 21 -0.227650902593E+02 -0.30996E-08 -0.39163E-11 10179 0.208E-05
1 F= -.22765090E+02 E0= -.22764290E+02 d E =-.320180E-02 mag= -0.0000 -0.0000 -0.0000
writing wavefunctions
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$ 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)
Calling wannier_run of wannier90 in library mode (check wannier90.wout)
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_2.xsf wannier_36_spinor_2.xsf wannier_71_spinor_2.xsf
CHGCAR wannier_129_spinor_1.xsf wannier_37_spinor_1.xsf wannier_72_spinor_1.xsf
CONTCAR wannier_129_spinor_2.xsf wannier_37_spinor_2.xsf wannier_72_spinor_2.xsf
DOSCAR wannier_12_spinor_1.xsf wannier_38_spinor_1.xsf wannier_73_spinor_1.xsf
EIGENVAL wannier_12_spinor_2.xsf wannier_38_spinor_2.xsf wannier_73_spinor_2.xsf
IBZKPT wannier_130_spinor_1.xsf wannier_39_spinor_1.xsf wannier_74_spinor_1.xsf
INCAR wannier_130_spinor_2.xsf wannier_39_spinor_2.xsf wannier_74_spinor_2.xsf
KPOINTS wannier_131_spinor_1.xsf wannier_3_spinor_1.xsf wannier_75_spinor_1.xsf
OSZICAR wannier_131_spinor_2.xsf wannier_3_spinor_2.xsf wannier_75_spinor_2.xsf
OUTCAR wannier_132_spinor_1.xsf wannier_40_spinor_1.xsf wannier_76_spinor_1.xsf
PCDAT wannier_132_spinor_2.xsf wannier_40_spinor_2.xsf wannier_76_spinor_2.xsf
POSCAR wannier_133_spinor_1.xsf wannier_41_spinor_1.xsf wannier_77_spinor_1.xsf
POTCAR wannier_133_spinor_2.xsf wannier_41_spinor_2.xsf wannier_77_spinor_2.xsf
PROCAR wannier_134_spinor_1.xsf wannier_42_spinor_1.xsf wannier_78_spinor_1.xsf
REPORT wannier_134_spinor_2.xsf wannier_42_spinor_2.xsf wannier_78_spinor_2.xsf
vaspout.h5 wannier_135_spinor_1.xsf wannier_43_spinor_1.xsf wannier_79_spinor_1.xsf
vasprun.xml wannier_135_spinor_2.xsf wannier_43_spinor_2.xsf wannier_79_spinor_2.xsf
wannier_100_spinor_1.xsf wannier_136_spinor_1.xsf wannier_44_spinor_1.xsf wannier_7_spinor_1.xsf
wannier_100_spinor_2.xsf wannier_136_spinor_2.xsf wannier_44_spinor_2.xsf wannier_7_spinor_2.xsf
wannier_101_spinor_1.xsf wannier_137_spinor_1.xsf wannier_45_spinor_1.xsf wannier_80_spinor_1.xsf
wannier_101_spinor_2.xsf wannier_137_spinor_2.xsf wannier_45_spinor_2.xsf wannier_80_spinor_2.xsf
wannier_102_spinor_1.xsf wannier_138_spinor_1.xsf wannier_46_spinor_1.xsf wannier_81_spinor_1.xsf
wannier_102_spinor_2.xsf wannier_138_spinor_2.xsf wannier_46_spinor_2.xsf wannier_81_spinor_2.xsf
wannier_103_spinor_1.xsf wannier_139_spinor_1.xsf wannier_47_spinor_1.xsf wannier_82_spinor_1.xsf
wannier_103_spinor_2.xsf wannier_139_spinor_2.xsf wannier_47_spinor_2.xsf wannier_82_spinor_2.xsf
wannier_104_spinor_1.xsf wannier_13_spinor_1.xsf wannier_48_spinor_1.xsf wannier_83_spinor_1.xsf
wannier_104_spinor_2.xsf wannier_13_spinor_2.xsf wannier_48_spinor_2.xsf wannier_83_spinor_2.xsf
wannier_105_spinor_1.xsf wannier_140_spinor_1.xsf wannier_49_spinor_1.xsf wannier_84_spinor_1.xsf
wannier_105_spinor_2.xsf wannier_140_spinor_2.xsf wannier_49_spinor_2.xsf wannier_84_spinor_2.xsf
wannier_106_spinor_1.xsf wannier_14_spinor_1.xsf wannier_4_spinor_1.xsf wannier_85_spinor_1.xsf
wannier_106_spinor_2.xsf wannier_14_spinor_2.xsf wannier_4_spinor_2.xsf wannier_85_spinor_2.xsf
wannier_107_spinor_1.xsf wannier_15_spinor_1.xsf wannier_50_spinor_1.xsf wannier_86_spinor_1.xsf
wannier_107_spinor_2.xsf wannier_15_spinor_2.xsf wannier_50_spinor_2.xsf wannier_86_spinor_2.xsf
wannier_108_spinor_1.xsf wannier_16_spinor_1.xsf wannier_51_spinor_1.xsf wannier_87_spinor_1.xsf
wannier_108_spinor_2.xsf wannier_16_spinor_2.xsf wannier_51_spinor_2.xsf wannier_87_spinor_2.xsf
wannier_109_spinor_1.xsf wannier_17_spinor_1.xsf wannier_52_spinor_1.xsf wannier_88_spinor_1.xsf
wannier_109_spinor_2.xsf wannier_17_spinor_2.xsf wannier_52_spinor_2.xsf wannier_88_spinor_2.xsf
wannier_10_spinor_1.xsf wannier_18_spinor_1.xsf wannier_53_spinor_1.xsf wannier_89_spinor_1.xsf
wannier_10_spinor_2.xsf wannier_18_spinor_2.xsf wannier_53_spinor_2.xsf wannier_89_spinor_2.xsf
wannier_110_spinor_1.xsf wannier_19_spinor_1.xsf wannier_54_spinor_1.xsf wannier_8_spinor_1.xsf
wannier_110_spinor_2.xsf wannier_19_spinor_2.xsf wannier_54_spinor_2.xsf wannier_8_spinor_2.xsf
wannier_111_spinor_1.xsf wannier_1_spinor_1.xsf wannier_55_spinor_1.xsf wannier90.amn
wannier_111_spinor_2.xsf wannier_1_spinor_2.xsf wannier_55_spinor_2.xsf wannier90_centres.xyz
wannier_112_spinor_1.xsf wannier_20_spinor_1.xsf wannier_56_spinor_1.xsf wannier90.chk
wannier_112_spinor_2.xsf wannier_20_spinor_2.xsf wannier_56_spinor_2.xsf wannier90.eig
wannier_113_spinor_1.xsf wannier_21_spinor_1.xsf wannier_57_spinor_1.xsf wannier90_hr.dat
wannier_113_spinor_2.xsf wannier_21_spinor_2.xsf wannier_57_spinor_2.xsf wannier90.mmn
wannier_114_spinor_1.xsf wannier_22_spinor_1.xsf wannier_58_spinor_1.xsf wannier90_r.dat
wannier_114_spinor_2.xsf wannier_22_spinor_2.xsf wannier_58_spinor_2.xsf wannier_90_spinor_1.xsf
wannier_115_spinor_1.xsf wannier_23_spinor_1.xsf wannier_59_spinor_1.xsf wannier_90_spinor_2.xsf
wannier_115_spinor_2.xsf wannier_23_spinor_2.xsf wannier_59_spinor_2.xsf wannier90.spn
wannier_116_spinor_1.xsf wannier_24_spinor_1.xsf wannier_5_spinor_1.xsf wannier90_tb.dat
wannier_116_spinor_2.xsf wannier_24_spinor_2.xsf wannier_5_spinor_2.xsf wannier90.win
wannier_117_spinor_1.xsf wannier_25_spinor_1.xsf wannier_60_spinor_1.xsf wannier90.wout
wannier_117_spinor_2.xsf wannier_25_spinor_2.xsf wannier_60_spinor_2.xsf wannier90_wsvec.dat
wannier_118_spinor_1.xsf wannier_26_spinor_1.xsf wannier_61_spinor_1.xsf wannier_91_spinor_1.xsf
wannier_118_spinor_2.xsf wannier_26_spinor_2.xsf wannier_61_spinor_2.xsf wannier_91_spinor_2.xsf
wannier_119_spinor_1.xsf wannier_27_spinor_1.xsf wannier_62_spinor_1.xsf wannier_92_spinor_1.xsf
wannier_119_spinor_2.xsf wannier_27_spinor_2.xsf wannier_62_spinor_2.xsf wannier_92_spinor_2.xsf
wannier_11_spinor_1.xsf wannier_28_spinor_1.xsf wannier_63_spinor_1.xsf wannier_93_spinor_1.xsf
wannier_11_spinor_2.xsf wannier_28_spinor_2.xsf wannier_63_spinor_2.xsf wannier_93_spinor_2.xsf
wannier_120_spinor_1.xsf wannier_29_spinor_1.xsf wannier_64_spinor_1.xsf wannier_94_spinor_1.xsf
wannier_120_spinor_2.xsf wannier_29_spinor_2.xsf wannier_64_spinor_2.xsf wannier_94_spinor_2.xsf
wannier_121_spinor_1.xsf wannier_2_spinor_1.xsf wannier_65_spinor_1.xsf wannier_95_spinor_1.xsf
wannier_121_spinor_2.xsf wannier_2_spinor_2.xsf wannier_65_spinor_2.xsf wannier_95_spinor_2.xsf
wannier_122_spinor_1.xsf wannier_30_spinor_1.xsf wannier_66_spinor_1.xsf wannier_96_spinor_1.xsf
wannier_122_spinor_2.xsf wannier_30_spinor_2.xsf wannier_66_spinor_2.xsf wannier_96_spinor_2.xsf
wannier_123_spinor_1.xsf wannier_31_spinor_1.xsf wannier_67_spinor_1.xsf wannier_97_spinor_1.xsf
wannier_123_spinor_2.xsf wannier_31_spinor_2.xsf wannier_67_spinor_2.xsf wannier_97_spinor_2.xsf
wannier_124_spinor_1.xsf wannier_32_spinor_1.xsf wannier_68_spinor_1.xsf wannier_98_spinor_1.xsf
wannier_124_spinor_2.xsf wannier_32_spinor_2.xsf wannier_68_spinor_2.xsf wannier_98_spinor_2.xsf
wannier_125_spinor_1.xsf wannier_33_spinor_1.xsf wannier_69_spinor_1.xsf wannier_99_spinor_1.xsf
wannier_125_spinor_2.xsf wannier_33_spinor_2.xsf wannier_69_spinor_2.xsf wannier_99_spinor_2.xsf
wannier_126_spinor_1.xsf wannier_34_spinor_1.xsf wannier_6_spinor_1.xsf wannier_9_spinor_1.xsf
wannier_126_spinor_2.xsf wannier_34_spinor_2.xsf wannier_6_spinor_2.xsf wannier_9_spinor_2.xsf
wannier_127_spinor_1.xsf wannier_35_spinor_1.xsf wannier_70_spinor_1.xsf WAVECAR
wannier_127_spinor_2.xsf wannier_35_spinor_2.xsf wannier_70_spinor_2.xsf XDATCAR
wannier_128_spinor_1.xsf wannier_36_spinor_1.xsf wannier_71_spinor_1.xsf
werner@x13dai-t:~/Cd3As2-input.rev2/3-wannier$ ls |wc
311 311 7119
I have also attached the newest input files used till now.
Regards,
Zhao
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