[Wien] Installation problems in WIEN2k13.1

Krisna Swaroop Sharma sharma.krishnaswaroop at gmail.com
Tue Jul 9 08:38:18 CEST 2013


Dear Prof. Blaha $ Other Experts
          We are trying to install WIEN2k13.1 rather than upgrading earlier
version WIEN2k10.1, but we are facing some problems. Need your help and
guidance to do it successfully. The details of hardware and software are as
follows:
1) We are using INTEL dual core system with 2Gb RAM and 250 Gb hard disk
2) Plateform is Ubantu 12
3) We are using gfortran compiler and GotoBlas library installed on the
system and hence give  'V' option in compilation
4) While compiling we use gfortran and gcc options in compilation

During compilation it does not give any errors but warnings are obtained
regarding the mismatch and delete feature.

We tried to check the WIEN2k13.1 installed by us  for TiC and observed that
Tic.struct is successfully generated, initilization is also done without
any errors but when we run scf cycle for energy convergence .0001 and
charge convergence .001, in first cycle itself it passed through lapw0,
lapw1 but in lapw2 it gives error like:       "Error in LAPW2
 'LAPW2' - semicore band-ranges too large, ghostbands ?"
The messages obtained in  lapw2 is attached herewith for your kind perusal.

Kindly help us to resolve the problem and install wien2k13.1 successfully.

with kind regards
Yours sincerely

K.S. Sharma
The IIS University
Jaipur, India
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