Re: [Wien] Components of spin momentum in crystal coordinate system

2020-02-19 Thread Peter Blaha
Yes, couple.f is part of lapwdm and it does as mentioned in the notes. First of all, you may want to increase iprx to 2 in lapwdm.f and recompile. You may then get the desired printout). Then these matrices are used in xoper.f together with the corresponding input option. Regards On 2/

[Wien] Components of spin momentum in crystal coordinate system

2020-02-19 Thread Артем Тарасов
Dear Wien2K users, In [Novak, 2006] I have found information about subroutine couplx. In according to it: “Subroutine couplx now calculate matrices of all components of spin and orbital momentum in crystal coordinate system (sx, sy, sz, lx, ly, lz) and in coordinate system where quantization axi

[Wien] Elastic_1.0 issue in a particular distorted structure

2020-02-19 Thread Dr. K. C. Bhamu
Dear Experts, Greetings!!! [Wien2k_19.1 with intel 2015 parallel version] [I will share original structure file/directory on your personal email]. Before writing here I have asked developer of the code and remained unanswered. # I have tried Elastic_1.0 from" from Unsupported software goodies for