Re: [Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

Since the crash happens in lapw2, in the lapw2para_lapw script file, it looks like messages might be written to the .time2_*, .stdout2_*, or :parallel files depending on the settings in your parallel_options and .machines file. So you could try checking for error messages in these files with

[Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

Dear Prof. Peter Blaha, I want to do a LDA+U calculation for a compound, First I ran SCF calculation using 4 x 8 (= 32 processors) in my cluster . But the job terminates with the following errors in dayfile: *** LAPW2 crashed!* *1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w* *error: command

[Wien] Regarding supercell calculations

Dear Ahmad Sir I have not done step 2 i.e. removing of TiC.struct file and renaming supercell structure file. I'll do this step. I have one more question regarding these calculations. Do I need to set all parameters like rmt, energy cutoff,nn etc. again ? I am really

Re: [Wien] Regarding supercell calculations

No, those parameter will remain unchanged and you do not need to be worry about it. On Fri, Jan 1, 2016 at 7:22 PM, mandeep hooda wrote: > Dear Ahmad Sir >I have not done step 2 i.e. removing of TiC.struct > file and renaming supercell structure