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hyde1022

铜虫 (小有名气)

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[交流] 【求助成功】PWscf 进行pdos计算报错 error while reading from file

小弟对铜氧系统进行Lowdin analysis，首先进行了scf计算，接着增大K mesh做了nscf运算，一切正常。但是在接下来的pdos计算时总是报错

pdos输入文件如下：
&inputpp
outdir='/u/ac/***/DFT_Work/Super1H_CDD/Super1H_pdos/temp'
prefix='Super1H'
Emin=-5.0, Emax=25.0, DeltaE=0.1,ngauss=1,degauss=0.02
/

输出文件：
Program PROJWFC v.4.2    starts on 13Feb2011 at 16:43: 8

   This program is part of the open-source Quantum ESPRESSO suite
   for quantum simulation of materials; please acknowledge
      "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
      URL http://www.quantum-espresso.org",
   in publications or presentations arising from this work. More details at
   http://www.quantum-espresso.org/ ... ng_Quantum-ESPRESSO

   Parallel version (MPI), running on    1 processors
   file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

   Planes per process (thick) : nr3 = 150 npp =  150 ncplane = 10368
   Planes per process (smooth): nr3s=  96 npps= 96 ncplanes=  4050

   Proc/  planes cols    G planes cols G    columns  G
   Pool    (dense grid)    (smooth grid)    (wavefct grid)
      1 150 7209 702369 96 3093 196903 841 28005

   negative rho (up, down):  0.677E-03 0.000E+00

   Gaussian broadening (read from input): ngauss,degauss= 1 0.020000

   Calling projwave ....

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%    from davcio : error #       10
   error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

以前从没有遇到过这种情况，这些天搞得我头都大了，恳请各位指正

[ Last edited by hyde1022 on 2011-2-19 at 00:06 ]

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