[Wannier] about pw2wannier90.x

sd.wang000 sd.wang000 at 163.com
Tue Mar 9 09:11:37 CET 2010


Dear all 
I have performed the examples in wannier90 code, and the steps as folllows;
1) compile the pw.x pw2wannier90.x and wannier90.x executables
    (the latter is done by typing "make w90" in the root directory
    of the Quantum-Espresso distribution)
(2) run pw.x for the scf calculation: 
    ~> ../../../bin/pw.x < seedname.scf > seedname.scf.out
(3) run pw.x for the nscf calculation:
    ~> ../../../bin/pw.x < seedname.nscf > seedname.nscf.out
(4) run wannier90.x to generate the seedname.nnkp file:
    ~> ../../../bin/wannier90.x -pp seedname
(5) run pw2wannier90.x
    ~> ../../../bin/pw2wannier90.x < seedname.pw2wan > seedname.pw2wan.out
(6) run wannier90.x
    ~ ../../../bin/wannier90.x seedname
But when use pw2wannier90.x , I have found erro as follows:
Program POST-PROC v.4.1    starts ...
     Today is  9Mar2010 at 14:41:32 
     Parallel version (MPI)
     Number of processors in use:       1
 
  Reading nscf_save data
     Planes per process (thick) : nr3 = 40 npp =  40 ncplane =17280
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    40  13015   344461   40  13015   344461   3871    55859
 
 
  Spin CASE ( default = unpolarized )
 
  Wannier mode is: standalone     
 
  -----------------
  *** Reading nnkp 
  -----------------
 
  Could not find the file cnt.nnkp

 
but after the step(4), there exites "cnt.nnkp" file,  there was no "cnt.eig" file, I do not know why??
 
SD Wang
Southeast University in Nanjing, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20100309/0727dce8/attachment.html>


More information about the Wannier mailing list