[Wien] band structure

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[Wien] Wien2k_11 ORB execution

To whom may concern, I m using wien2k_11 and after selecting the orb option for a regular run_sp_lapw I have never seen the execution of the orb program after lapw0 (as other times), but lapw1 is still having the flag -orb active. In fact, run_sp_lapw finish correctly without having any

[Wien] Wien2k_11 ORB execution

Can you please try and send your question again, explaining a bit more. I am not sure that anyone can currently help as it is not clear exactly what you are asking. N.B., you cannot run orb and eece at the same time. N.N.B., did you setup the input files for orb and eece? If you did not then

[Wien] electron density map and electron difference density map for TiC

failed, so I used x lapw2, while x lapw5 -c had to be used because x lapw5 did not work, I do not know if such situation is relavent: Bing -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120224

[Wien] Wien2k_11 ORB execution

Ok. Thank you. Yes, I guess sometimes It is difficult to send us a correct reply without sending you a full report. First, I will repeat eece calculations without mixing orb and eece flags. I did not see this information in the wien2k guide, so I was doing wrong the eece calculation. If i

[Wien] Wien2k_11 ORB execution

If I remember correctly, the position when x orb is calculated is different for -eece and -orb options, so there appears to be no issue here. On Fri, Feb 24, 2012 at 10:07 AM, Cesar cesar at unizar.es wrote: Ok. Thank you. Yes, I guess sometimes It is difficult to send us a correct reply

[Wien] Wien2k_11 ORB execution

Could it be that you do not have a case.inorb file Am 24.02.2012 17:07, schrieb Cesar: Ok. Thank you. Yes, I guess sometimes It is difficult to send us a correct reply without sending you a full report. First, I will repeat eece calculations without mixing orb and eece flags. I did

[Wien] Wien2k mpi execution

For sure your script does not generate a lapw0: host1 host 2 lie, so lapw0 will run only in sequential mode. Otherwise, check your .machines file. Was it ok ??? How does it look ? When with run -p only the seuential versions run, it is usually a problem with the .machine file, because