[Wien] Volume optimization Calculation stopped at its very first cycle

[shamik chakrabarti]

Dear Gerhard and Lyudmila,

                          Thank you for your responses. I didn't set up the
case.indm file while put the -dm switch on in runsp_lapw. Now its running
fine. Thank you once again.

with regards,

On Wed, Jan 11, 2017 at 1:44 PM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> you have only 8 symmetry operations, I would expect 16 !
>
> how much did you reduce the rmt's and what is the nearest neighbour
> distance for the structure with smallest volume
> is the struct file the original one ?
>
> any warnings during initialisation ?
> did you run a scf cycle for the structure ? Does it run without errors
>
> you don't give enough information
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamikphy at gmail.com]
> Gesendet: Mittwoch, 11. Januar 2017 08:33
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Volume optimization Calculation stopped at its very first
> cycle
>
> Dear wien2k users,
>
>                            I am trying to run volume optimization (by
> keeping a:b:c = constant) for a cubic cell. However, at its very first
> cycle it shows an error;
> " error: command   /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw2 uplapw2.def
>  failed". I am sending the struct file herewith this mail.
>
> Any response in this regard will be helpful for us.
>
> Thanking you,
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
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-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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