[Pw_forum] problem calculating pdos (projwfc.x)

B S Bhushan ecebhushan at gmail.com
Tue Jan 9 11:31:25 CET 2018


Dear experts,

I am trying to calculate the DOS and PDOS of transition metal adsorbed
graphene supercell.

DOS has been computed successfully, however I am getting problem with PDOS
(projwfc.x). The error is shown below,

------------------------------------------------------------
---------------------------------------------------
     Calling pprojwave ....

  Problem Sizes
  natomwfc =          188
  nbnd     =          120
  nkstot   =          365
  npwx     =          774
  nkb      =          400


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while reading from file "/home/external/iiitm/santhib/
g_fe_pd_11/./g_fe_pd_11.wfc46"
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%
------------------------------------------------------------
----------------------------------------------------

Attached are the input script of vc-relax and nscf,  and the output error
file.
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