[Wien] Error

Dear Wien2k Users, After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50 I get hup: Command not found. error. Please, can you help me? -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey

[Wien] so error

Dear Wien2k Users, After this command: runsp_lapw -so -ec 0.1 -cc 0.1 -NI -p I get hup: Command not found. forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source lapw0 005521B9 Unknown

Re: [Wien] Error

I think that this error has no effect on your calculation,that's what they told me before 2014-06-03 11:57 GMT+00:00 hüsnü kara husnukar...@gmail.com: Dear Wien2k Users, After this command: runsp_lapw -ec 0.1 -cc 0.1 -NI -i 50 I get hup: Command not found. error. Please, can you

Re: [Wien] Error

Ok. Thank you With Regards, 3 Haz 2014 15:37 tarihinde Brahim ABRAIME b.abra...@gmail.com yazdı: I think that this error has no effect on your calculation,that's what they told me before 2014-06-03 11:57 GMT+00:00 hüsnü kara husnukar...@gmail.com: Dear Wien2k Users, After this command:

[Wien] Identify different atoms

Dear WIEN2k developers and users, How can we identify different atoms from electron density curves plotted by rhoplot? Thanking you, Saurabh Samant ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] QTL bands structure with SOC :: lost orbital character

Dear wien2k users, I am doing calculations (v13.1) of band structure characters with SOC for MoS2 (x lapw2 -so -band -qtl). I have found that the lower valence band split due to spin-orbit coupling has very tiny fat balls for all the atoms and orbitals. What would be (physical) reason for loosing

Re: [Wien] QTL bands structure with SOC :: lost orbital character

Dear Martin, It seems that two bands are degenerated in that region(x~1.05) , so that they share half of the weight as following: 1 ===.5 X 2 0 Best, Kyoo 2014-06-04 5:06 GMT+09:00 Martin Gmitra martin.gmi...@gmail.com: Dear wien2k users, I am doing

[Wien] Plasma frequency

Dear WIEN2k users, I am trying to calculate the plasma frequency for a magnetic system. I find that if the calculation is with spin-orbit then the 'up' and 'dn' values are the same, so I tried the CrO2 system; a=b=4.36A c=2.897 angles=90 group: 136 (P 42/m n m) This is a half

Re: [Wien] Plasma frequency

Dear WIEN2k users, I want to make some corrections; I was not calculating the optic properties correctly, I was using x optic -up x optic -dn for the calculations with spin-orbit coupling but when I use the correct options; x optic -c -so -up x optic -c -so -dn I get the same