Re: [Wien] elf calculations ?

2014-07-09 Thread Sebastien Petit
Dear, Thank you for these informations. I will test the elf calculations and will give the results. S. Petit Le 08/07/2014 10:40, t...@theochem.tuwien.ac.at a écrit : Hi, In the file $WIENROOT/SRC_lapw0/vxclm2.f you can find all functionals that are available. In addition there are also a

[Wien] elastic-phase_transition

2014-07-09 Thread MAHDI SALMANI HIRMAND
Dear Prof. Blaha, Is there a Package for finding elastic constants of symmetries with WIEN2k? Is there a Package for finding the Pressure of phase transition with WIEN2k? Your's Mahdi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Fw: Question

2014-07-09 Thread Nastaran Khajehmiri
Dear all  Please help me, I am facing this problem **  Error in Parallel LAPW1 **  LAPW1 STOPPED at Wed Jul 9 10:09:58 EDT 2014 **  check ERROR FILES! Error in LAPW1 Error in LAPW1___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] elastic-phase_transition

2014-07-09 Thread Gavin Abo
Did you read the information at the links: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10833.html http://www.wien2k.at/reg_user/unsupported/(Elastic constants under Physics) http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10641.html On 7/9/2014 3:55

[Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)

2014-07-09 Thread Zia Rehman
Respected Sir/Mam, I am beginner, i want to know how to use the following option in x optimization VARY A, B, C 3D ORTHORHOMBIC For first option of x optimization we write as for example -3 -1 0 1 3 Whether above pattern is used in option 6? Best Regards

Re: [Wien] Optimization using option 6 (VARY A B C 3D ORTHORHOMBIC)

2014-07-09 Thread delamora
In the option 6 you can put one of the mentioned numbers 27, 64,125 in which the parameters are varied by 3x3x3 (=27 different cases) 'a' is varied by -3 0 3, the same for 'b and 'c', then you have to fit a curve to these results. De: