[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
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