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zuocuiping

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[求助] vaspGW有些文件為0kb

wvaspwannier計(jì)算si我在GW計(jì)算時(shí)
正常結(jié)束
LDA part: xc-table for Ceperly-Alder, standard interpolation
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
reading WAVECAR
the WAVECAR file was read successfully
initial charge from wavefunction
calculate exact exchange contribution
the WAVEDER file was read successfully
energies w=
0.00 0.00 0.33 0.00 0.66 0.00 1.00 0.00 1.33 0.00
1.66 0.00 1.98 0.00 2.31 0.00 2.63 0.00 2.95 0.00
3.27 0.00 3.59 0.00 3.90 0.00 4.21 0.00 4.52 0.00
4.83 0.00 5.13 0.00 5.43 0.00 5.73 0.00 6.02 0.00
6.31 0.00 6.60 0.00 6.89 0.00 7.17 0.00 7.46 0.00
7.74 0.00 8.02 0.00 8.30 0.00 8.57 0.00 8.85 0.00
9.13 0.00 9.40 0.00 9.68 0.00 9.95 0.00  10.23 0.00
  10.51 0.00  10.78 0.00  11.06 0.00  11.34 0.00  11.63 0.00
  11.91 0.00  12.20 0.00  12.49 0.00  12.79 0.00  13.09 0.00
  13.39 0.00  13.70 0.00  14.02 0.00  14.34 0.00  14.66 0.00
  15.00 0.00  15.34 0.00  15.69 0.00  16.05 0.00  16.43 0.00
  16.81 0.00  17.21 0.00  17.61 0.00  18.04 0.00  18.48 0.00
  18.94 0.00  19.42 0.00  19.91 0.00  20.44 0.00  20.98 0.00
  21.56 0.00  22.17 0.00  22.81 0.00  23.49 0.00  24.21 0.00
  24.98 0.00  25.81 0.00  26.69 0.00  27.64 0.00  28.66 0.00
  29.77 0.00  30.98 0.00  32.30 0.00  33.74 0.00  35.34 0.00
  37.11 0.00  39.09 0.00  41.31 0.00  43.82 0.00  46.69 0.00
  49.98 0.00  53.82 0.00  58.34 0.00  63.75 0.00  70.31 0.00
  78.46 0.00  88.82 0.00 102.44 0.00 121.13 0.00 148.33 0.00
191.52 0.00
responsefunction array rank= 240
LDA part: xc-table for Ceperly-Alder, standard interpolation
allocating 2 responsefunctions rank= 240
resonant part calculated as well
allocating 2 responsefunctions rank= 240
allocating  96 responsefunctions rank= 240
Doing          2  frequencies on each core in blocks of          96
NQ= 1 0.0000 0.0000 0.0000,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
performed       194000 updates of chi_q(r,r)
total number of BLAS operations    50.99 Gflops
NQ= 2 0.2500 0.0000 0.0000,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
performed       904000 updates of chi_q(r,r)
total number of BLAS operations    249.80 Gflops
NQ= 3 0.5000 0.0000 0.0000,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
performed    1467000 updates of chi_q(r,r)
total number of BLAS operations    395.78 Gflops
NQ= 4 0.2500 0.2500 0.0000,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
performed    2177000 updates of chi_q(r,r)
total number of BLAS operations    575.91 Gflops
NQ= 5 0.5000 0.2500 0.0000,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
performed    3293000 updates of chi_q(r,r)
total number of BLAS operations    891.51 Gflops
NQ= 6 -0.2500 0.2500 0.0000,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
performed    4261000 updates of chi_q(r,r)
total number of BLAS operations    1177.19 Gflops
NQ= 7 0.5000 0.5000 0.0000,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
performed    4713000 updates of chi_q(r,r)
total number of BLAS operations    1307.90 Gflops
NQ= 8 -0.2500 0.5000 0.2500,
|.........|.........|.........|.........|.........|.........|.........|.........|.........|.........
performed    5386000 updates of chi_q(r,r)
total number of BLAS operations    1523.52 Gflops
resolving degeneracies of screened two electron integrals

calculate QP shifts <psi_nk| G(iteration)W_0 |psi_nk>: iteration 1
writing wavefunctions
Projection 1 done.
Projection 2 done.
Projection 3 done.
Projection 4 done.
Projection 5 done.
Projection 6 done.
Projection 7 done.
Projection 8 done.
MLWF_WANNIER90: WARNING: wannier90.win seems to contains
a UNIT_CELL_CART block already, I hope it applies to the current setup ...

MLWF_WANNIER90: WARNING: wannier90.win seems to contains
a ATOMS_CART block already, I hope it applies to the current setup ...

MLWF_WANNIER90: WARNING: wannier90.win seems to contains
the MP_GRID tag already, I hope it applies to the current setup ...

MLWF_WANNIER90: WARNING: wannier90.win seems to contains
a KPOINTS block already, I hope it applies to the current setup ...

entering main loop
optical routines
imaginary and real dielectric function
recalculating local potential from charge density
direction          1
direction          2
direction          3
但是CONTCAR CHG 以及WAVECAR.chi都是0kb
這是怎么回事
還是這是正常的呢
謝謝了
我繼續(xù)往后計(jì)算也能計(jì)算
但這些文件為零kb總覺得哪里不對
是編譯的問題嗎？

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1樓 2015-08-31 16:38:50

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小幸運(yùn)啊啊

禁蟲 (初入文壇)

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6樓2018-08-24 09:34:55

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司馬星空

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你產(chǎn)生3個(gè)關(guān)于wannier相關(guān)文件了嗎？.amn .eig .mmn文件。產(chǎn)生這個(gè)3個(gè)文件就沒問題

贊一下

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2樓2015-09-01 20:44:51

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zuocuiping

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引用回帖:

2樓: Originally posted by 司馬星空 at 2015-09-01 20:44:51
你產(chǎn)生3個(gè)關(guān)于wannier相關(guān)文件了嗎？.amn .eig .mmn文件。產(chǎn)生這個(gè)3個(gè)文件就沒問題

產(chǎn)生了
就是上面提到的那三個(gè)文件時(shí)空的
就懷疑不太正確謝謝

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3樓2015-09-01 21:08:15

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jx在路上

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引用回帖:

您好，我產(chǎn)生了這三個(gè)文件，但在運(yùn)行wannier90的時(shí)候，報(bào)錯(cuò)，
param_read: mismatch in wannier90.eig
Error: examine the output/error file for details

請問，我這是哪里出問題了

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4樓2016-09-22 01:02:51

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