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qujinfeng

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[求助] 運(yùn)行pw2wannier90.x報(bào)錯(cuò) 已有2人參與

前兩步scf和nscf運(yùn)行都沒(méi)有報(bào)錯(cuò)，在運(yùn)行到pw2wannier90.x的時(shí)候報(bào)了一下這樣的錯(cuò)誤，請(qǐng)問(wèn)這是什么原因引起的，我是初學(xué)pwscf所以不太懂，看著是K點(diǎn)有問(wèn)題，但是具體還是不太懂。我是要和wannier90接口計(jì)算考慮自旋軌道耦合的能帶。
MoS2.scf
   &CONTROL
calculation = 'scf',
restart_mode='from_scratch',
prefix='MoS2',
pseudo_dir= '.',
outdir= './',
wf_collect=.true.
/
&SYSTEM
ibrav = 0,
nat = 3,
ntyp = 2,
ecutwfc = 50,
occupations=smearing
smearing=gauss
degauss=0.01
starting_magnetization(1) = -1
starting_magnetization(2) = -1
lspinorb=.true.,
noncolin=.true.,

/
&ELECTRONS
startingwfc= 'atomic+random'
mixing_beta = 0.3
diagonalization= 'cg'
conv_thr = 1.0e-8
/
ATOMIC_SPECIES
Mo  95.94  Mo.UPF
S 32.066 S.UPF

ATOMIC_POSITIONS crystal
Mo 0.6583390847450535  0.3262608922549414  0.6087099909999978
S    0.3250104481274709  0.6595895598725301  0.5563878991328407
S    0.3250104481274709  0.6595895598725301  0.6610320828671620

K_POINTS (automatic)
8 8 1 0 0 0

CELL_PARAMETERS angstrom
      3.1603999138000001 0.0000000000000000 0.0000000000000000
   -1.5801999569000000 2.7369866114999999 0.0000000000000000
      0.0000000000000000 0.0000000000000000 30.0000000000000000

MoS2.nscf
&CONTROL
calculation = 'nscf',
restart_mode='from_scratch',
prefix='MoS2',
pseudo_dir= '.',
outdir= './',
wf_collect=.true.
verbosity='high'
/
&SYSTEM
ibrav = 0,
nat = 3,
ntyp = 2,
ecutwfc = 50,
occupations=smearing
smearing=gauss
degauss=0.01
lspinorb=.true.
noncolin=.true.
starting_magnetization(1) = -1
starting_magnetization(2) = -1
nbnd=50
nosym=.true.
/
&ELECTRONS
startingwfc = 'atomic+random'
diagonalization= 'cg'
mixing_beta = 0.3,
conv_thr = 1.0e-10
/
ATOMIC_SPECIES
Mo  95.94  Mo.UPF
S 32.066 S.UPF

ATOMIC_POSITIONS crystal
Mo 0.6583390847450535  0.3262608922549414  0.6087099909999978
S    0.3250104481274709  0.6595895598725301  0.5563878991328407
S    0.3250104481274709  0.6595895598725301  0.6610320828671620

CELL_PARAMETERS angstrom
  3.1603999138000001 0.0000000000000000 0.0000000000000000
-1.5801999569000000 2.7369866114999999 0.0000000000000000
  0.0000000000000000 0.0000000000000000 30.0000000000000000

K_POINTS crystal
64
  0.00000000  0.00000000  0.00000000  1.562500e-02
  0.00000000  0.12500000  0.00000000  1.562500e-02
  0.00000000  0.25000000  0.00000000  1.562500e-02
  0.00000000  0.37500000  0.00000000  1.562500e-02
  0.00000000  0.50000000  0.00000000  1.562500e-02
  0.00000000  0.62500000  0.00000000  1.562500e-02
  0.00000000  0.75000000  0.00000000  1.562500e-02
  0.00000000  0.87500000  0.00000000  1.562500e-02
  0.12500000  0.00000000  0.00000000  1.562500e-02
  0.12500000  0.12500000  0.00000000  1.562500e-02
  0.12500000  0.25000000  0.00000000  1.562500e-02
  0.12500000  0.37500000  0.00000000  1.562500e-02
  0.12500000  0.50000000  0.00000000  1.562500e-02
  0.12500000  0.62500000  0.00000000  1.562500e-02
  0.12500000  0.75000000  0.00000000  1.562500e-02
  0.12500000  0.87500000  0.00000000  1.562500e-02
  0.25000000  0.00000000  0.00000000  1.562500e-02
  0.25000000  0.12500000  0.00000000  1.562500e-02
  0.25000000  0.25000000  0.00000000  1.562500e-02
  0.25000000  0.37500000  0.00000000  1.562500e-02
  0.25000000  0.50000000  0.00000000  1.562500e-02
  0.25000000  0.62500000  0.00000000  1.562500e-02
  0.25000000  0.75000000  0.00000000  1.562500e-02
  0.25000000  0.87500000  0.00000000  1.562500e-02
  0.37500000  0.00000000  0.00000000  1.562500e-02
  0.37500000  0.12500000  0.00000000  1.562500e-02
  0.37500000  0.25000000  0.00000000  1.562500e-02
  0.37500000  0.37500000  0.00000000  1.562500e-02
  0.37500000  0.50000000  0.00000000  1.562500e-02
  0.37500000  0.62500000  0.00000000  1.562500e-02
  0.37500000  0.75000000  0.00000000  1.562500e-02
  0.37500000  0.87500000  0.00000000  1.562500e-02
  0.50000000  0.00000000  0.00000000  1.562500e-02
  0.50000000  0.12500000  0.00000000  1.562500e-02
  0.50000000  0.25000000  0.00000000  1.562500e-02
  0.50000000  0.37500000  0.00000000  1.562500e-02
  0.50000000  0.50000000  0.00000000  1.562500e-02
  0.50000000  0.62500000  0.00000000  1.562500e-02
  0.50000000  0.75000000  0.00000000  1.562500e-02
  0.50000000  0.87500000  0.00000000  1.562500e-02
  0.62500000  0.00000000  0.00000000  1.562500e-02
  0.62500000  0.12500000  0.00000000  1.562500e-02
  0.62500000  0.25000000  0.00000000  1.562500e-02
  0.62500000  0.37500000  0.00000000  1.562500e-02
  0.62500000  0.50000000  0.00000000  1.562500e-02
  0.62500000  0.62500000  0.00000000  1.562500e-02
  0.62500000  0.75000000  0.00000000  1.562500e-02
  0.62500000  0.87500000  0.00000000  1.562500e-02
  0.75000000  0.00000000  0.00000000  1.562500e-02
  0.75000000  0.12500000  0.00000000  1.562500e-02
  0.75000000  0.25000000  0.00000000  1.562500e-02
  0.75000000  0.37500000  0.00000000  1.562500e-02
  0.75000000  0.50000000  0.00000000  1.562500e-02
  0.75000000  0.62500000  0.00000000  1.562500e-02
  0.75000000  0.75000000  0.00000000  1.562500e-02
  0.75000000  0.87500000  0.00000000  1.562500e-02
  0.87500000  0.00000000  0.00000000  1.562500e-02
  0.87500000  0.12500000  0.00000000  1.562500e-02
  0.87500000  0.25000000  0.00000000  1.562500e-02
  0.87500000  0.37500000  0.00000000  1.562500e-02
  0.87500000  0.50000000  0.00000000  1.562500e-02
  0.87500000  0.62500000  0.00000000  1.562500e-02
  0.87500000  0.75000000  0.00000000  1.562500e-02
  0.87500000  0.87500000  0.00000000  1.562500e-02

下面是報(bào)錯(cuò)信息：
*** Orbital terms are not computed
  -----------------------------------

  ----------------
  *** Write bands
  ----------------

  -----------------------------
  *** Plot info is not printed
  -----------------------------

  --------------------
  *** Write parity info
  --------------------

Finding the 32 unkg's per band required for parity signature.

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine write_parity (1):
   incorrect number of g-vectors extracted
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine write_parity (1):
   incorrect number of g-vectors extracted
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine write_parity (1):
   incorrect number of g-vectors extracted
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   Error in routine write_parity (1):
   Error in routine write_parity (1):

   incorrect number of g-vectors extracted
大家?guī)兔纯磻?yīng)該怎么修改，謝謝！

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1樓 2015-03-25 09:12:52

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霍尾生

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【答案】應(yīng)助回帖

你好，我想請(qǐng)問(wèn)一下這個(gè)問(wèn)題怎么解決
   task #       7
   from pw_readschemafile : error #       1
   xml data file not found

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8樓2018-11-14 16:03:41

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pangrui1985

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【答案】應(yīng)助回帖

★ ★
感謝參與，應(yīng)助指數(shù) +1
ljw4010: 金幣+2, 謝謝交流！ 2015-03-27 20:26:34

你要先寫(xiě)*.win文件，運(yùn)行一下wannier90.x -pp 輸入文件
然后再運(yùn)行pw2wan.x，這個(gè)也有輸入文件
最后運(yùn)行wannier90.x

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2樓2015-03-27 00:50:51

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qujinfeng

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引用回帖:

2樓: Originally posted by pangrui1985 at 2015-03-27 00:50:51
你要先寫(xiě)*.win文件，運(yùn)行一下wannier90.x -pp 輸入文件
然后再運(yùn)行pw2wan.x，這個(gè)也有輸入文件
最后運(yùn)行wannier90.x

是的，我是按你說(shuō)的運(yùn)行的，我是按著wannier90手冊(cè)中的例子來(lái)的，已經(jīng)運(yùn)行過(guò)-pp這一步了，但是還是會(huì)報(bào)這樣的錯(cuò)誤

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3樓2015-04-04 15:31:19

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請(qǐng)問(wèn)樓主這是算什么的？

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你若瀟灑，誰(shuí)能縛你？

4樓2016-01-27 18:53:53

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