Re: [Wien] dstart error in init_lapw

Your problem is in lstart. Tryx lstart again. If the proplem persists, regenerate case.inst: instgen_lapw x lstart Otherwise check compilation of lstart On 02/24/2017 07:58 AM, Yong Woo Kim wrote: Dear Wien2k users, I have recently upgraded Wien2k from version 14.2 to 16.1. After

[Wien] dstart error in init_lapw

Dear Wien2k users, I have recently upgraded Wien2k from version 14.2 to 16.1. After the upgrade I have tried to run a calculation on wurtzite ZnO structure but got the following error during init_lapw. [1m next is setrmt (B [m [1m next is nn (B [m STOP NN ENDS specify nn-bondlength factor:

Re: [Wien] problem in k-point parallel job

This is almost certainly no a WIEN2k issue. As your output states: "cannot change to directory /mnt/oss/hod/wien_case/TCO_1: No such file or directory" This means that for whatever reason this directory is not available for you in your batch job. Why...hard to say, but unlikely to be anything to

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

So this was the main effect ! Note, that with a default case.in1 your lmax is 10. And you may check if there is something similar in lapwso ?? On 02/23/2017 03:06 PM, Martin Gmitra wrote: Thank you very much for your advice! I have changed the parameter LMAX2 to 12 (before was 5) in

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

Dear Fabien, For LMAX2 = 5 the = 0.90071859 and spin expectation values: (, , ) = ( 0.000201262389, 0.000201320906, 0.999325897440) For LMAX2 = 12 the = 0.2267 and spin expectation values: (, , ) = ( 0.000201259308, 0.000201317825, 0.999335807763 )

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

I don't really understand where is the problem. Your values are so close to 1! Is this accuracy not sufficient? F. Tran On Thursday 2017-02-23 15:06, Martin Gmitra wrote: Date: Thu, 23 Feb 2017 15:06:17 From: Martin Gmitra Reply-To: A Mailing list for WIEN2k users

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

Thank you very much for your advice! I have changed the parameter LMAX2 to 12 (before was 5) in modules.F which leads to improvement in three orders: = 0.2267 compared to the previous value of 0.90071859 More hints are very welcome. Best regards, Martin

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

I don't know the w2w code, but a possible guess is that it restricts itself inside the sphere to some lower lmax value ??? and thus cuts off some contributions of higher l. On 02/23/2017 10:14 AM, Martin Gmitra wrote: Dear Wien2k users, I have modified w2w code to calculate overlaps and

[Wien] state normalization problem violates correct spin expectation value :: modified w2w code

Dear Wien2k users, I have modified w2w code to calculate overlaps and consequently spin expectation values for states of interest. For the tests I consider an artificial system -- a flat germanene with spin-orbit coupling without RLO. The system has inversion and thus all the states are spin