[Wien] Mailing-list

I'm seeing all your previous message. It begins by Dear Wien2k Users and Developers, and ends by I will be thankful for any suggestions. Kakhaber Jandieri. Have you attached something? There is a rule that your attachments should be no more than 40 KB. Best regards, Maxim Rakitin

[Wien] Problem in density matrix calculation including SO coupling

after running runsp_lapw -so run x lapwdm -c -so -up Regards Pavel Novak On Thu, 29 Apr 2010, Hojjat Gholizadeh wrote: Dear WIEN2k users, I am trying to calculate the density matrix for a fcc system of Fe-75%__Mn-25% (the structure file can be found at the end of the email). Both of the

[Wien] Problem with SCF restart after crash

Dear WIEN2k users, After crash of calculation due to power down of cluster something happened with some of my calculations. For example, I performed spin-polarized Fe96H calculation, there were about 20 iterations of the SCF-cycle, but after restarting the machine and then the calculation, it

[Wien] LCAO vs. LAPW

/e125117 Regards, Lukasz -- next part -- A non-text attachment was scrubbed... Name: Comparison_LMTO_LAPW_small.jpg Type: image/jpeg Size: 19022 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100430/f0355927/attachment-0001.jpg

[Wien] errors in lapwso

://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100430/2df98a7a/attachment.htm

[Wien] errors in lapwso

If the symmetry in a spin-polarized case has not changed, case.in2 and case.in2c should be identical. But with spin-polarization, it is possible that symmetry changes. Rerun initso and check carefully. Bin Shao schrieb: Dear P.Blaha, Thank you for your reply. It tells you, where the