[Wien] about effective mass

Rubel, Oleg rubelo at mcmaster.ca
Thu Mar 18 21:27:40 CET 2021


It can be related to "WIEN2k compatibility note" in README.md (https://github.com/rubel75/mstar)

________________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ramazan KATIRCI <ramazankatirci at sivas.edu.tr>
Sent: Thursday, March 18, 2021 13:36
To: wien
Subject: Re: [Wien] about effective mass

Hello,

Thank you so much, your suggesions about the scratch solved my problem. But another problem emerged. I added the bash output error below. This problem emerged when the mstar program run. The other script (scf, optic etc.) completed normally. Thank you in advance for your help.

The bash output:
 The input file w2_3.mommat2up was found.
  number of lines in mommat file = 327804
 Entering the main loop...
 ERROR reading the line from mommat file containing
      1   1-0.129114E-16-0.348249E-10 0.671895E-17-0.174125E-10 0.313031E-16-0.174125E-10   0.00000000
line number 5
 while expecting something like this
      1  32 0.270604E-02 0.659085E-03 0.555417E-03-0.308709E-02-0.132694E-11-0.600436E-11   2.35217055
(base) -bash-4.2$


Sincerely
Ramazan


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