Dear Wien2k users and Prof. Blaha,
For my given structure, i had run the SCF calculation which was converged.
Later, the calculations are saved using save_lapw and then tried to do
DOS calculations.
I got an error while running the command *x lapw2 -up -qtl -c *which is
given as below.
Dear Ch. Venkatesh,
You can see that the error comes from the fort.20 file which is not found by
lapw2. So, the first thing you can do is to look in lapw2.def to which file
fort.20 corresponds to. Then you should be able to solve your problem.
HTH
Pascal
venkatesh chandragiri
Dear Pascal,
thanks for your prompt reply. The file.20 indicate the case.struct of the
system. The folder in which i am doing calculation contains this
case.struct file. But after running the command *x lapw2 -up -qtl -c , *the
uplapw2.def file does not contain any information other than the a
Well, I expected your struct file would be missing. But if it is not the case,
then I do not know. Sorry...
venkatesh chandragiri venkyphysicsi...@gmail.com wrote:Dear Pascal,
thanks for your prompt reply. The file.20 indicate the case.struct of the
system. The folder in which i am doing
Run program lapw1 before running lapw2， maybe lapw2 will work correctly.
Best wishes!
frfan.m...@gmail.com
Department of physics
Fudan University
Shanghai,China
From: Pascal BOULET
Date: 2014-05-03 23:14
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] error while calculating DOS
Dear Wien2k users,
I am performing AFM calculations using the spin-polarized method
(without using the symmetry operation) and the scf cycles converge without
error. Now after saving the scf file, when I initiated with the DOS
calculations in parallel mode, I got following error given below.
You did not add the -p switch to x lapw2 -so -qtl -up -p
Am 10.05.2012 04:40, schrieb Madhav Ghimire:
Dear Wien2k users,
I am performing AFM calculations using the spin-polarized method
(without using the symmetry operation) and the scf cycles converge without
error. Now after
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