[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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