Re: [Wien] hf error -monolayer

2023-08-08 Thread Peter Blaha
No. You can say the electronic subsystem (often also called the electronic temperature) was treated at 315 Kelvin. For a true finite temp calculation you miss the main effect, namely that atoms vibrate and their amplitude is temp dependent. Depending on the property of interest, you need phono

Re: [Wien] hf error -monolayer

2023-08-07 Thread Brik Hamida
Dear This is the corresponding case.in2 : TOT (TOT,FOR,STR,STRF,QTL,EFG,FERMI) -12.076.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave TEMP 0.002 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 0 0 1 0 2 0

Re: [Wien] hf error -monolayer

2023-08-07 Thread Peter Blaha
Obviously your calculation is NOT at T=0 for the electronic system. You have probably TEMP/TEMPS in case.in2, which is the default choice for 2D systems. Provided your k-mesh is good, your T=0 gap is between band 38 and 39, VBM=-.18599 and CBM=-.13542, but check it with the band structure (it

Re: [Wien] hf error -monolayer

2023-08-07 Thread Brik Hamida
Dear I resolved the problem for in.0 and hf calculation is OK. but I have only one question : The band number 39 is occupied. In case.inhf, I put 42 as nband. But in the band structure plot , this band (n°39) is considered as conduction band . As I know , DFT-calculation by wien2k are carr

Re: [Wien] hf error -monolayer

2023-07-27 Thread Peter Blaha
Yes, both in0 files are incomplete, leading to the error. Please complete the files in an editor. How did you initialize hf ?   Using the script init_hf at the command line or using w2web ? It is unclear to me how you could come to these incomplete in0 files (unless you started in a new dire

Re: [Wien] hf error -monolayer

2023-07-27 Thread Brik Hamida
Dear , *) You mentioned that the first bulk MoS2 calculation worked also with hf, but the second one not. What is the difference between them ? No difference between them *)Did you use the init_hf script properly ? I think yes. I do : 1) pbe calculation + save_lapw 2)init_

Re: [Wien] hf error -monolayer

2023-07-24 Thread Peter Blaha
Hmm. You mentioned that the first bulk MoS2 calculation worked also with hf, but the second one not. What is the difference between them ? Did you use init_hf script properly ? The error is due tobulk.in0 What is in this file ? Am 25.07.2023 um 00:30 schrieb Brik Hamida: Dear I succe

[Wien] hf error -monolayer

2023-07-24 Thread Brik Hamida
Dear I succeeded in installing Wien2k.23.2 as you advised me. Now , Init_lapw and run_lapw finished ok . Again , I tried to do hf_calculation for MoS2.bulk , the hf_calculation is well done. I tried hf_calculation for the second time for MoS2 bulk, there is a stop error. I tried for another bulk or

Re: [Wien] hf error -monolayer

2023-06-25 Thread Gavin Abo
When installing WIEN2k 23.2, what were the issue(s) or error message(s)?  Would need to know that to try to help. If installing using the ifort compiler, the pdf might help that should be at: https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf

Re: [Wien] hf error -monolayer

2023-06-24 Thread Brik Hamida
I m using wien2k_18.2. I tried to install Wien2k_23 but in vain ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuw

Re: [Wien] hf error -monolayer

2023-06-22 Thread Gavin Abo
In your post at [1], I don't see it labeled as your case.dayfile, but I believe that is what it is.  There I see lapw0, lapw1, lapw2, lcore, hf  -mode1 -redklist, and error: command   /home/hmd/wien18/hf hf.def   failed The wien18 in the path.  Does that mean you are using either WIEN2k 18.1

Re: [Wien] hf error -monolayer

2023-06-22 Thread Brik Hamida
Dears, *1) All files you indicated are already generated.:* case.klist_fbz, case.klist_ibz, case.kgen_ibz and case.outputkgenhf *2) For the number of 'nbands' : I set nband_occ +1.* For my case , I set : 14 ( I also tried with 16 or 17 , the error still). Insulator, EF-inconsistency corre

Re: [Wien] hf error -monolayer

2023-06-22 Thread fabien . tran
And since you used the -redklist option, the files case.klist_fbz, case.klist_ibz, case.kgen_ibz and case.outputkgenhf should also be present. Is it the case? As Peter mentioned, check if case.inhf is ok. In particular, the number of bands "nbands" needs to be set large enough (see Sec. 7.7.2

Re: [Wien] hf error -monolayer

2023-06-21 Thread Peter Blaha
Is your case.inhf correct ? What is the content of   hf.error  ?? Am 21.06.2023 um 13:47 schrieb Brik Hamida: Dear I have done hf-SFC calculation for BULK semiconductor  and it is well done. Then , I followed the same hf -calculation steps for MONOLAYER semiconductor but unfortunately  I ha

Re: [Wien] hf error -monolayer

2023-06-21 Thread Brik Hamida
I'm sorry I made a typo in the last message . I mean the command : run_kgenhf_lapw -redklist and not run_kgenhf_lapw -hf -redklist ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MA

Re: [Wien] hf error -monolayer

2023-06-21 Thread Brik Hamida
Dear Fabien Thank you for your reply. Indeed the two files are generared. I executed run_kgenhf_lapw -hf -redklist with : k-mesh (eg. 4x4x4) and commensurate reduced k-mesh (eg. 2x2x2). *case.klist :* 1 0 0 0 4 1.0 -7.0 1.5 0 k, div: ( 4 4 4

Re: [Wien] hf error -monolayer

2023-06-21 Thread fabien . tran
Not enough information is provided. In particular, were the various files case.klist* and case.kgen* properly generated with the command "run_kgenhf_lapw -redklist"? On 21.06.2023 13:47, Brik Hamida wrote: Dear I have done hf-SFC calculation for BULK semiconductor and it is well done. Then

[Wien] hf error -monolayer

2023-06-21 Thread Brik Hamida
Dear I have done hf-SFC calculation for BULK semiconductor and it is well done. Then , I followed the same hf -calculation steps for MONOLAYER semiconductor but unfortunately I have an error in hf ( hf error file) : start (21 جوان, 2023 CET 12:28:26 م) with lapw0 (40/99 to go) cycle