[Wien] Using Phonon 6.15 in Wien2k

2016-07-12 Thread Murat Aycibin
Hi all users I have question related iwtj Phonon 6.15 in wien2k. To calculated phonon properties of materials ı am using Phonon 6.15 sofware program and this program requested .hff file which is created by Wien2k or other program. after obtanin supercell (*.d45) file from phonon 6.15 we are using

Re: [Wien] Using Phonon 6.15 in Wien2k

2016-07-12 Thread Gavin Abo
In the init_phonon_lapw script file, can you see if it fixes your problem by changing the first line from #!/bin/csh -f to #!/bin/tcsh -f Perhaps it behaves differently on other systems (with different csh versions), but csh version 20110502-2ub in 64 bit Ubuntu 14.04 LTS seems to not be

[Wien] Reason behind the delocalization/localization in d orbital

2016-07-12 Thread Mian Fayyaz Ahmad
Respected Wien2k Users. I plotted DOS of d-orbital of Fe in the perovskite structure (BiFeO3) within TB-mBJ and LDA+U. The TDOS of TB-mBJ gives delocalization nature for d-Fe, whereas localization nature within LDA+U which is described experimental XPS graph nicely. Furthermore the estimated band

Re: [Wien] Manually generate klist file

2016-07-12 Thread Niraj Aryal
Dear Maciej Thank you very much for your swift and simple response and please apologize me for taking forever to thank you! On Fri, Jul 1, 2016 at 7:05 PM, Maciej Polak wrote: > Dear Niraj, > > I don't see a simple way of writing them as decimals. However, you can >

[Wien] NMATMAX

2016-07-12 Thread Luis Ogando
Dear Wien2k community, I am calculating a compound with H atoms. Due to this, I used RKmax = 3.0 as recommended in the Wien2k homepage. The calculating run without a problem, but I got : :WARN : WARNING: RKmax reduced due to NMATMAX In $WIENROOT/SRC_lpaw1/param.inc I have

Re: [Wien] NMATMAX

2016-07-12 Thread Luis Ogando
Dear Polak, Thank you for your response. In fact, I am using only one k-point with in a 36 processors MPI calculation. In this case, I should have the matrix size limited to 13000 (NMATMAX) x sqrt(36) = 78000, but I am getting "MATRIX SIZE" = 55150. What am I still missing ? Is NMATMAX

Re: [Wien] NMATMAX

2016-07-12 Thread Luis Ogando
0K ! Now it is clear ! Thank you very much ! All the best, Luis 2016-07-12 15:35 GMT-03:00 Maciej Polak : > Everything is OK, that only means that you have a complex calculation, in > which case the NMATMAX is in addition reduced by sqrt(2), so

Re: [Wien] NMATMAX

2016-07-12 Thread Maciej Polak
Everything is OK, that only means that you have a complex calculation, in which case the NMATMAX is in addition reduced by sqrt(2), so you have 13000*sqrt(36/2)=55154. You should read the users guide, its all there (page 213). Try 64 cores. Best regards Maciej Polak On 07/12/2016 08:26 PM,