Re: [Wien] Error in parallel LAPW2

Below, you mention you are using Intel 2018.5.274. Don't know if it helps or not, but what is the file size of the case.vector_1 for the failed case (+10) compared to the working ones (-10, -5, 0, 5)? There is this Intel post:

Re: [Wien] Error in parallel LAPW2

The "almost zero" can be ignored. The "restart" is suspicious. Without more information it is impossible to say more. You are not providing enough for anyone to do more than guess. On Sat, Mar 27, 2021 at 1:29 PM Anupriya Nyayban wrote: > Dear Prof. Marks, Fecher and Gavin > > ,Thanks a lot

Re: [Wien] Error in parallel LAPW2

Dear Prof. Marks, Fecher and Gavin ,Thanks a lot for your valuable additional comments and help!! I have checked the dayfile and case.output2 file but am not able to find any clue about why the program has been stopped in my case. I have attached the dayfile below. Yes, you are correct. P-1 is

Re: [Wien] Error in LAPW2

Before you try further with the +10 volume, I'd check if the other volumes are ok. grepline :ene '*scf' 1 gives you the last energy of all scf calculations. Check the energies of the other volumes. Do you see a "minimum" ?? If you see a minimum, forget about +10, but instead do 2 or 3 more

Re: [Wien] Error in LAPW2

in.tmp is a temporary file in many scripts: grep in.tmp $WIENROOT/*_lapw Such a message may happen as follow up if lapw2 fails. But it is not the origin of the problem. Am 27.03.2021 um 11:11 schrieb pboulet: Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in

Re: [Wien] Error in LAPW2

Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in .tmp’? If so, the ‘case’ variable is ill-defined. So sed is probably not acting on the proper file. Best, Pascal Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY

Re: [Wien] Constraining position in case.inM

Dear Prof. Blaha & Marks, Thank you for your response. It will be very helpful. Thanks once again. with regards, On Sat, 27 Mar 2021 at 12:58, Laurence Marks wrote: > Also read as it might be relevant >

Re: [Wien] Constraining position in case.inM

Also read as it might be relevant http://www.wien2k.at/reg_user/textbooks/README_Constraints.pdf In simple cases these work well, although they are experimental. Caveat: normally fixing atomic positions is poor science. _ Professor Laurence Marks "Research is to see what everybody else has

Re: [Wien] Constraining position in case.inM

I have another query; If I want to vary only x coordinate while maintaining y & Z coordinate to the same value of x, what should I do? As an example in the desired structure, I want to have (x, x,x) & want to vary the only x, what should be the process? This depends on your structure and

Re: [Wien] Constraining position in case.inM

Dear Prof. Blaha, Thank you for your response. It will be very helpful. I will execute the following steps. (1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z) which I want to remain fixed in case.inM (2) remove file case.tmpM (3) x pairhess (4) run_lapw

Re: [Wien] Constraining position in case.inM

Basically the steps are correct. Only for step (4): if min_lapw works well for your case, you may continue. However, remember that the recommended way to optimize positions is now: run_lapw -min Regards Am 27.03.2021 um 06:47 schrieb shamik chakrabarti: Dear Wien2k users,                

Re: [Wien] Error in LAPW2

As the message says, did you check lapw2.error? You should also check other errors (cat *.error). Find the program that crashed and look at its output, particularly the end, and the ones before it. It is hard to know the exact reason based upon what you report. _ Professor Laurence Marks