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[abinit-forum] error in gw


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  • From: <asadidomakani@yahoo.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] error in gw
  • Date: Tue, 9 Mar 2010 18:13:54 +0100 (CET)

Dear Abiniters,
I want to calculate the band gap with GW approximation (first part of lesson
one ) for a nonsymmorphic material whit space group 206 .
The question is : when i get symmorphic=0 i will face with error in log file:
( Simple Lattice Grid
symkpt : found identity, with number 1

inread : ERROR -
Attempted to read ndig= 10 integer digits,
from string(1:ndig)= OPTDRIVER2, to initialize an integer variable

inread : WARNING -
Note that this string contains the letter O.
It is likely that this letter should be replaced by the number 0.

inarray : ERROR -
It occurred reading data for keyword " ISTWFK1



",
looking for 12 array elements.
There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !

leave_new : decision taken to exit ...1).


-and when symmorphic=1 : ( chkinp: Checking input parameters for consistency,
jdtset= 1.

chkinp : ERROR -
When kssform==1 or 2, one cannot use pseudopotentials with
more than one projector per angular momentum channel.
Note that the ABINIT Troullier-Martins psps (pspcod=6),
are suitable for use with kssform==1 or 2.
Action : change kssform, nbandkss, or the problematic pseudopotential.

chkinp: ERROR -
When nbandkss/=0, all the components of tnons must be zero.
However, for the symmetry operation number 3, tnons = 0.5000 0.0000
0.5000.
Action : use the symmetry finder (nsym=0) with symmorphi==0.

leave_new : decision taken to exit ...1).

My Dear Abiniters ,please help me .
I am wating to hear you as soon as possible.
tank you
asadi.



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