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

2017-01-11 Thread shamik chakrabarti
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@gmail.com] > Gesendet: Mittwoch, 11. Januar 2017 08:33 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Volume optimization Calc

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

2017-01-11 Thread Fecher, Gerhard
shamik chakrabarti [shamik...@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

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

2017-01-10 Thread Lyudmila Dobysheva
11.01.2017 11:33, shamik chakrabarti wrote: 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

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

2017-01-10 Thread shamik chakrabarti
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 he