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anla_123456

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注册: 2016-06-17
专业: 理论和计算化学

[求助] QE epsilon.x 总是报错无法读xml

大家好！本人是QE的新手。想用pwscf 计算scf，然后想利用 epsilon.x 计算光学性质。

现在pwscf 计算自洽成功，但是epsilon.x 总是报错
   error opening xml data file

已经参考了这两帖子
http://muchong.com/html/201604/10222734.html
http://muchong.com/html/201507/9146579.html

而且按照mail archive 里面的设置了（https://www.mail-archive.com/use ... o.org/msg00487.html）
nosym = .TRUE. ,
                  noinv = .TRUE. ,
请大家帮我看下问题在哪。非常感谢！
附件erro.zip 是我的部分输入输出文件。
一些贴在下面
pwscf.in

&control
calculation = 'scf'
tstress=.true.
/
&system
ibrav=2, celldm(1) =10.20,
nat=2, ntyp=1,
ecutwfc=12.0
nosym =.TRUE.  ,
noinv = .TRUE.
/
&electrons
/
ATOMIC_SPECIES
Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS (alat)
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS !{crystal}
  2
0.250000  0.250000  0.250000 1.00
0.250000  0.250000  0.750000 3.00
!  0.250000  0.250000  0.750000 1.00
!  0.250000  0.250000  0.750000 1.00

赝势的开头：
<PP_INFO>
Generated using unknown code
Author: von Barth and Car Generation date: before 1984
Info: Si LDA 3s2 3p2 VonBarth-Car, l=2 local
0       The Pseudo was generated with a Non-Relativistic Calculation
  0.00000000000E+00 Local Potential cutoff radius
nl pn  l occ             Rcut          Rcut US          E pseu
3S  0  0  2.00    0.00000000000    0.00000000000    0.00000000000
3P  0  1  2.00    0.00000000000    0.00000000000    0.00000000000
</PP_INFO>

<PP_HEADER>
0                Version Number
  Si                Element
NC                Norm - Conserving pseudopotential
F                Nonlinear Core Correction
SLA  PZ NOGX NOGC PZ Exchange-Correlation functional
4.00000000000    Z valence
0.00000000000    Total energy
  0.0000000  0.0000000 Suggested cutoff for wfc and rho
1                Max angular momentum component
  431                Number of points in mesh
2 2          Number of Wavefunctions, Number of Projectors
Wavefunctions       nl  l occ
                     3S  0  2.00
                     3P  1  2.00
</PP_HEADER>

<PP_MESH>

epsilon.in

&inputpp
  outdir=’./’
  prefix=’pwscf’
  calculation=’eps’
/
&energy_grid
  smeartype=’gauss’
  intersmear=0.136d0
  intrasmear=0.0d0
  wmax=30.0d0
  wmin=0.0d0
  nw=200
  shift=0.0d0
/

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