Re: [Wien] hf error -monolayer
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 phonons, entropy contributions, supercells with temperature dependent random displacements or Molecular dynamics calculations. PS: Even for T=0 you "miss" the zero point motion, which in few cases can even show up in some properties (eg. they correct the lattice parameter by a few hundreds of an Ang). Am 07.08.2023 um 21:15 schrieb Brik Hamida: Dear This is the corresponding case.in2 : TOT (TOT,FOR,STR,STRF,QTL,EFG,FERMI) -12.0 76.0 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 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 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 2 0 4 0 4 3 6 0 6 3 6 6 16.0 GMAX NOFILE FILE/NOFILE write recprlist According to this file and wien2k guide : TEMP =0.002 Ry , so TEMP =0.027211408 eV . I guess , as TEMP in ryd, that TEMP =K*T SO: T=Temperature = 0.0272 / K . T = 315 Kelvin If what I wrote is correct, can I say that my DFT calculation with hf, is carried at T= 315 Kelvin and not at 0K ? Thanks ___ 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.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at - ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 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 2 0 4 0 4 3 6 0 6 3 6 6 16.0 GMAX NOFILEFILE/NOFILE write recprlist According to this file and wien2k guide : TEMP =0.002 Ry , so TEMP =0.027211408 eV . I guess , as TEMP in ryd, that TEMP =K*T SO: T=Temperature = 0.0272 / K . T = 315 Kelvin If what I wrote is correct, can I say that my DFT calculation with hf, is carried at T= 315 Kelvin and not at 0K ? Thanks ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 could be that either the VBM or CBM is not in your scf k-mesh, eg. the Gamma point is missing in shifted meshes). Am 07.08.2023 um 16:10 schrieb 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 carried at 0 K so conduction bands are empty. Can you explain to me why ? For gap measure , It is correct to consider the band n°40 and to neglect n°39 ? Bandranges (emin - emax) and occupancy: :BAN00028: 28 -0.520893 -0.454922 2. :BAN00029: 29 -0.487152 -0.331808 2. :BAN00030: 30 -0.472918 -0.313619 2. :BAN00031: 31 -0.463319 -0.313618 2. :BAN00032: 32 -0.420214 -0.310150 2. :BAN00033: 33 -0.394617 -0.310149 2. :BAN00034: 34 -0.386205 -0.263917 2. :BAN00035: 35 -0.345706 -0.263915 2. :BAN00036: 36 -0.239153 -0.229298 2. :BAN00037: 37 -0.238511 -0.212695 2. :BAN00038: 38 -0.215841 -0.185995 1.9824 :BAN00039: 39 -0.135426 -0.106796 0.0176 :BAN00040: 40 -0.105527 -0.051478 0. :BAN00041: 41 -0.045448 -0.019097 0. :BAN00042: 42 -0.045236 -0.004541 0. :BAN00043: 43 -0.0175460.080309 0. ___ 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.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 carried at 0 K so conduction bands are empty. Can you explain to me why ? For gap measure , It is correct to consider the band n°40 and to neglect n°39 ? Bandranges (emin - emax) and occupancy: :BAN00028: 28 -0.520893 -0.454922 2. :BAN00029: 29 -0.487152 -0.331808 2. :BAN00030: 30 -0.472918 -0.313619 2. :BAN00031: 31 -0.463319 -0.313618 2. :BAN00032: 32 -0.420214 -0.310150 2. :BAN00033: 33 -0.394617 -0.310149 2. :BAN00034: 34 -0.386205 -0.263917 2. :BAN00035: 35 -0.345706 -0.263915 2. :BAN00036: 36 -0.239153 -0.229298 2. :BAN00037: 37 -0.238511 -0.212695 2. :BAN00038: 38 -0.215841 -0.185995 1.9824 :BAN00039: 39 -0.135426 -0.106796 0.0176 :BAN00040: 40 -0.105527 -0.051478 0. :BAN00041: 41 -0.045448 -0.019097 0. :BAN00042: 42 -0.045236 -0.004541 0. :BAN00043: 43 -0.0175460.080309 0. ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 directory and did not finish properly init_lapw. Am 27.07.2023 um 21:33 schrieb 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_hf_lapw 3)set NBAND to at least NB_occ + 1 (edit case.inhf) 4)run_kgenhf_lapw Prepare k-mesh for HF. You may want to use a (commensurate) REDUCED k-mesh for the HF-potential to save cpu-time. with k-mesh (eg. 4x4x4): nx= ny= nz= with commensurate reduced k-mesh (eg. 2x2x2): nx= ny= nz= *5) run_lapw -hf -redklist * * * **) *The error is due to bulk.in0. What is in this file ? *case.n0 :* TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) NR2V *case.in0_grr* KXC EX_SPBE VX_SPBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) R2V The two files case.in0 and case.in0_grr seem to be incomplete . I don't know why .However,when the pbe calculation finished , the file case.in0 is complete: TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) NR2V IFFT (R2V) 32 32 120 2.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint, NCON n can you help me thanks ___ 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.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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_hf_lapw 3)set NBAND to at least NB_occ + 1 (edit case.inhf) 4)run_kgenhf_lapw Prepare k-mesh for HF. You may want to use a (commensurate) REDUCED k-mesh for the HF-potential to save cpu-time. with k-mesh (eg. 4x4x4): nx= ny= nz= with commensurate reduced k-mesh (eg. 2x2x2): nx= ny= nz= *5) run_lapw -hf -redklist* **) *The error is due to bulk.in0. What is in this file ? *case.n0 :* TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) NR2V *case.in0_grr* KXC EX_SPBE VX_SPBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) R2V The two files case.in0 and case.in0_grr seem to be incomplete . I don't know why .However,when the pbe calculation finished , the file case.in0 is complete: TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) NR2V IFFT (R2V) 32 32 1202.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint, NCON n can you help me thanks ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 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 monolayer , there is also the same stop error : *)Show dayfile: Calculating bulk in /home/hmd/WIEN2k/bulk on hmd-host with PID 9994 using WIEN2k_23.2 (Release 9/3/2022) in /home/hmd/wien23 start (24 جويلية, 2023 CET 11:03:15 م) with lapw0 (40/99 to go) cycle 1 (24 جويلية, 2023 CET 11:03:15 م) (40/99 to go) > lapw0 -grr (23:03:15) 3.254u 0.450s 0:00.60 616.6% 0+0k 200+8024io 1pf+0w > lapw0 (23:03:15) 2.475u 0.398s 0:00.41 697.5% 0+0k 0+3272io 0pf+0w > lapw1 (23:03:16) 5.567u 3.987s 0:01.23 775.6% 0+0k 0+10624io 8pf+0w > lapw1 (23:03:17) 17.785u 12.705s 0:03.99 763.9% 0+0k 0+31400io 15pf+0w > lapw2 -fermi (23:03:21) 0.106u 0.165s 0:00.03 866.6% 0+0k 0+1032io 3pf+0w > lapw2 -hf -redklist -fermi (23:03:21) 0.103u 0.134s 0:00.03 766.6% 0+0k 0+776io 4pf+0w > lapw2 (23:03:21) 1.969u 2.892s 0:00.75 646.6% 0+0k 0+2856io 6pf+0w > lcore (23:03:22) 0.064u 0.004s 0:00.06 100.0% 0+0k 0+2736io 0pf+0w > hf -mode1 -redklist (23:03:22) 3.033u 2.426s 0:00.71 767.6% 0+0k 5880+48io 45pf+0w error: command /home/hmd/wien23/hf hf.def failed > stop error *) Show STDOUT: STOP LAPW0 END STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weights written STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP CORE END At line 126 of file read_rhoval.f (unit = 5, file = 'bulk.in0') Fortran runtime error: End of file Error termination. Backtrace: #0 0x14d1a14c4d21 in ??? #1 0x14d1a14c5869 in ??? #2 0x14d1a14c654f in ??? #3 0x14d1a1709c5b in ??? #4 0x14d1a1702e26 in ??? #5 0x14d1a1703dc9 in ??? #6 0x564c506194f6 in ??? #7 0x564c50609a44 in ??? #8 0x564c505434de in ??? #9 0x14d1a113e082 in __libc_start_main at ../csu/libc-start.c:308 #10 0x564c5054350d in ??? #11 0x in ??? > stop error *)Error files: home/hmd/WIEN2k/bulk/hf.error : error in hf I would like to note that I have the same situation with wien17, wien18 and wien14 as I mentioned in the previous messages . Can Someone help me please . Thanks ___ 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.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 IF installing using the gfortran compiler, the pdf might help that should be at: https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf The WIEN2k 23.1 usersguide (which is the same usersguide used for WIEN2k 23.2) can also be used as a reference for installation: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Kind Regards, Gavin WIEN2k user On 6/24/2023 2:10 PM, Brik Hamida wrote: 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 or 18.2? As you know from the WIEN2k updates page [2], there have been bug fixes and improvements made to WIEN2k. For example, changes in source code have been made to lapw0 corresponding to SRC_lapw0 and to hf (SRC_hf and run_kgenhf_lapw). Have you tried the calculation using the latest WIEN2k version to check that the problem is not just caused by a bug in the old version? Also, I don't recall if you posted about your standard output for the calculation. As sometimes error messages are printed in the standard output. If using a terminal, the standard output is displayed there. In w2web, I think there was a link that had to be clicked on to view it but I don't recall the name of the link. If using a computer system with a job scheduler, the error messages are often times written to a standard error log. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22594.html [2] http://susi.theochem.tuwien.ac.at/reg_user/updates/ Kind Regards, Gavin WIEN2k user On 6/22/2023 12:02 PM, Brik Hamida wrote: 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 corrected :GAP (global) : 0.157470 Ry = 2.142 eV (accurate value if proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN3: 3 -2.835841 -2.824643 2. :BAN4: 4 -2.833211 -2.824643 2. :BAN5: 5 -1.280319 -1.145577 2. :BAN6: 6 -1.185292 -1.129622 2. :BAN7: 7 -0.668293 -0.611429 2. :BAN8: 8 -0.605711 -0.438976 2. :BAN9: 9 -0.544477 -0.438976 2. :BAN00010: 10 -0.482979 -0.376093 2. :BAN00011: 11 -0.459595 -0.359116 2. :BAN00012: 12 -0.367030 -0.320697 2. :BAN00013: 13 -0.299789 -0.246051 2. :BAN00014: 14 -0.088581 -0.045169 0. :BAN00015: 15 -0.075909 -0.042077 0. :BAN00016: 16 -0.0349310.036604 0. :BAN00017: 17 -0.0280400.089279 0. :BAN00018: 180.1483860.303402 0. Energy to separate low and high energystates: -0.71829 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.2460508540 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 *3) For case.inhf is the following : ( I also tried with alpha equal to 0.2 and increase gmax but error still) * * * 0.25 alpha T screened (T) or unscreened (F) 0.165 lambda 14 nband 6 gmax 3 lmaxe 3 lmaxv 1d-3 tolu * * * * *4) the content of hf.error : error in hf (only this message is written in hf.error file) *___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 corrected :GAP (global) : 0.157470 Ry = 2.142 eV (accurate value if proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN3: 3 -2.835841 -2.824643 2. :BAN4: 4 -2.833211 -2.824643 2. :BAN5: 5 -1.280319 -1.145577 2. :BAN6: 6 -1.185292 -1.129622 2. :BAN7: 7 -0.668293 -0.611429 2. :BAN8: 8 -0.605711 -0.438976 2. :BAN9: 9 -0.544477 -0.438976 2. :BAN00010: 10 -0.482979 -0.376093 2. :BAN00011: 11 -0.459595 -0.359116 2. :BAN00012: 12 -0.367030 -0.320697 2. :BAN00013: 13 -0.299789 -0.246051 2. :BAN00014: 14 -0.088581 -0.045169 0. :BAN00015: 15 -0.075909 -0.042077 0. :BAN00016: 16 -0.0349310.036604 0. :BAN00017: 17 -0.0280400.089279 0. :BAN00018: 180.1483860.303402 0. Energy to separate low and high energystates: -0.71829 :NOE : NUMBER OF ELECTRONS = 26.000 :FER : F E R M I - ENERGY(TETRAH.M.)= -0.2460508540 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 *3) For case.inhf is the following : ( I also tried with alpha equal to 0.2 and increase gmax but error still)* 0.25 alpha Tscreened (T) or unscreened (F) 0.165lambda 14 nband 6gmax 3lmaxe 3lmaxv 1d-3 tolu *4) the content of hf.error : error in hf (only this message is written in hf.error file) * ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 in the UG). On 21.06.2023 22:50, Brik Hamida wrote: 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) 2 0 0 1 4 2.0 3 0 0 2 4 1.0 4 0 1 0 4 6.0 5 0 1 1 4 12.0 6 0 1 2 4 6.0 7 0 2 0 4 3.0 8 0 2 1 4 6.0 9 0 2 2 4 3.0 10 1 1 0 4 6.0 11 1 1 1 4 12.0 12 1 1 2 4 6.0 END case.kgen: 1272 2.60416667E-03 101 1 4 1 2 4 4 4 1 2 4 5 4 1 2 5 5 8 1 4 4 5 4 1 4 5 5 4 2 3 5 5 4 2 3 5 6 4 2 3 6 6 4 2 4 4 5 8 2 4 5 5 8 2 5 5 6 4 2 5 6 6 4 3 5 5 6 8 3 5 6 6 8 4 4 510 4 4 4 511 4 4 410 11 4 4 5 510 8 4 5 511 8 4 5 710 4 4 5 711 4 4 5 810 8 4 5 8 11 4 4 51011 8 4 7 810 4 4 7 811 8 4 71011 4 4 8 1011 8 5 5 6 11 4 5 5 612 4 5 51011 4 5 51112 4 5 6 611 8 5 6 612 8 5 6 8 11 4 5 6 812 4 5 6 911 8 5 6 912 4 5 61112 4 5 7 810 8 5 7 8 11 4 5 71011 8 5 8 911 4 5 8 912 8 5 81011 8 5 8 1112 4 5 911 12 4 6 61112 4 6 8 911 8 6 8 912 4 6 81112 8 6 9 1112 4 7 810 10 4 7 81011 4 7 81111 8 7101011 4 7 101111 4 8 9 1111 4 8 911 12 4 8 91212 4 8101011 8 8101111 8 8 111112 4 811 1212 4 91111 12 8 9111212 410101011 4 10101111 410 111111 41111 1112 4111112 12 4111212
Re: [Wien] hf error -monolayer
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 have an error in hf ( hf error file) : start (21 جوان, 2023 CET 12:28:26 م) with lapw0 (40/99 to go) cycle 1(21 جوان, 2023 CET 12:28:26 م) (40/99 to go) > lapw0 -grr (12:28:26) 6.3u 0.0s 0:06.38 99.8% 0+0k 0+1io 0pf+0w > lapw0(12:28:32) 4.5u 0.0s 0:04.61 100.0% 0+0k 0+2704io 0pf+0w > lapw1(12:28:37) 41.2u 0.5s 0:41.74 100.0% 0+0k 0+72976io 0pf+0w > lapw2(12:29:19) 1.1u 0.0s 0:01.16 100.0% 0+0k 0+3864io 0pf+0w > lcore(12:29:20) 0.0u 0.0s 0:00.05 100.0% 0+0k 0+2984io 0pf+0w > hf -mode1 -redklist (12:29:20) 0.0u 0.0s 0:00.09 88.8% 0+0k 0+24io 0pf+0w error: command /home/hmd/wien18/hf hf.def failed > stop error Please can someone tell me how I can solve this problem? Thanks in advance . Best regards ___ 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.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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 MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] hf error -monolayer
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) 2 0 0 1 4 2.0 3 0 0 2 4 1.0 4 0 1 0 4 6.0 5 0 1 1 4 12.0 6 0 1 2 4 6.0 7 0 2 0 4 3.0 8 0 2 1 4 6.0 9 0 2 2 4 3.0 10 1 1 0 4 6.0 11 1 1 1 4 12.0 12 1 1 2 4 6.0 END *case.kgen:* 1272 2.60416667E-03 101 1 4 1 2 4 4 4 1 2 4 5 4 1 2 5 5 8 1 4 4 5 4 1 4 5 5 4 2 3 5 5 4 2 3 5 6 4 2 3 6 6 4 2 4 4 5 8 2 4 5 5 8 2 5 5 6 4 2 5 6 6 4 3 5 5 6 8 3 5 6 6 8 4 4 510 4 4 4 511 4 4 410 11 4 4 5 510 8 4 5 511 8 4 5 710 4 4 5 711 4 4 5 810 8 4 5 8 11 4 4 51011 8 4 7 810 4 4 7 811 8 4 71011 4 4 8 1011 8 5 5 6 11 4 5 5 612 4 5 51011 4 5 51112 4 5 6 611 8 5 6 612 8 5 6 8 11 4 5 6 812 4 5 6 911 8 5 6 912 4 5 61112 4 5 7 810 8 5 7 8 11 4 5 71011 8 5 8 911 4 5 8 912 8 5 81011 8 5 8 1112 4 5 911 12 4 6 61112 4 6 8 911 8 6 8 912 4 6 81112 8 6 9 1112 4 7 810 10 4 7 81011 4 7 81111 8 7101011 4 7 101111 4 8 9 1111 4 8 911 12 4 8 91212 4 8101011 8 8101111 8 8 111112 4 811 1212 4 91111 12 8 9111212 410101011 4 10101111 410 111111 41111 1112 4111112 12 411121212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Re: [Wien] hf error -monolayer
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 , 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 1 (21 جوان, 2023 CET 12:28:26 م) (40/99 to go) lapw0 -grr (12:28:26) 6.3u 0.0s 0:06.38 99.8% 0+0k 0+1io 0pf+0w lapw0 (12:28:32) 4.5u 0.0s 0:04.61 100.0% 0+0k 0+2704io 0pf+0w lapw1 (12:28:37) 41.2u 0.5s 0:41.74 100.0% 0+0k 0+72976io 0pf+0w lapw2 (12:29:19) 1.1u 0.0s 0:01.16 100.0% 0+0k 0+3864io 0pf+0w lcore(12:29:20) 0.0u 0.0s 0:00.05 100.0% 0+0k 0+2984io 0pf+0w hf -mode1 -redklist (12:29:20) 0.0u 0.0s 0:00.09 88.8% 0+0k 0+24io 0pf+0w error: command /home/hmd/wien18/hf hf.def failed stop error Please can someone tell me how I can solve this problem? Thanks in advance . Best regards ___ 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.tuwien.ac.at/index.html ___ 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.tuwien.ac.at/index.html
Re: [Wien] HF error
Dear Tran, Thank you very much for your reply. The problem is solved with IPRINT set to 1 for all atoms. Thank you again for your help. Rahnama From: "Gavin Abo" <gs...@crimson.ua.edu> To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Tuesday, March 1, 2016 2:41:08 PM Subject: Re: [Wien] HF error In CuBr2C6H7N2hy.inc, is IPRINT set to 1 for "all" (not just some) atoms? If you open CuBr2C6H7N2hy.corewf in a text editor, is there anything unusual in the file like is the data incomplete or have any strange characters (like *** or NaN)? On 2/29/2016 11:35 PM, rahn...@hsu.ac.ir wrote: Dear Tran, Thank you very much for your reply. I have checked two files: CuBr2C6H7N2hy.corewf and CuBr2C6H7N2hy.inc. There are not any problem in two files but unfortunately this error appear in first cycle in Hf calculation. I do not know how to solve this problem? Thank you again for your comments. Rahnama From: t...@theochem.tuwien.ac.at To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, February 29, 2016 8:57:21 PM Subject: Re: [Wien] HF error Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0 instead of 1 (see user's guide). CuBr2C6H7N2hy.corewf is the file which contains the core orbitals. Be careful that hybrid functionals are several orders of magnitude more expensive than LDA/GGA. F. Tran On Mon, 29 Feb 2016, rahn...@hsu.ac.ir wrote: > Dear Wien2k users: > > For Hybrid functional (HF) calculations, I have faced with this error: > > > > LAPW0 END > > LAPW0 END > > LAPW1 END > > LAPW2 END > > CORE END > > Forrtl: severe (64): input conversion error, unit 29, file > /home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf > > Image PC Routine Line Source > > hf 000 Unknown Unknown Unknown > > … > > > > > > Please let me know, how to solve this problem? > > Regards, > > Rahnama ___ 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.tuwien.ac.at/index.html ___ 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.tuwien.ac.at/index.html
Re: [Wien] HF error
In CuBr2C6H7N2hy.inc, is IPRINT set to 1 for "all" (not just some) atoms? If you open CuBr2C6H7N2hy.corewf in a text editor, is there anything unusual in the file like is the data incomplete or have any strange characters (like *** or NaN)? On 2/29/2016 11:35 PM, rahn...@hsu.ac.ir wrote: Dear Tran, Thank you very much for your reply. I have checked two files: CuBr2C6H7N2hy.corewf and CuBr2C6H7N2hy.inc. There are not any problem in two files but unfortunately this error appear in first cycle in Hf calculation. I do not know how to solve this problem? Thank you again for your comments. Rahnama *From: *t...@theochem.tuwien.ac.at *To: *"A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> *Sent: *Monday, February 29, 2016 8:57:21 PM *Subject: *Re: [Wien] HF error Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0 instead of 1 (see user's guide). CuBr2C6H7N2hy.corewf is the file which contains the core orbitals. Be careful that hybrid functionals are several orders of magnitude more expensive than LDA/GGA. F. Tran On Mon, 29 Feb 2016, rahn...@hsu.ac.ir wrote: > Dear Wien2k users: > > For Hybrid functional (HF) calculations, I have faced with this error: > > > > LAPW0 END > > LAPW0 END > > LAPW1 END > > LAPW2 END > > COREEND > > Forrtl: severe (64): input conversion error, unit 29, file /home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf > > ImagePCRoutine Line Source > > hf 000 Unknown UnknownUnknown > > … > > > > > > Please let me know, how to solve this problem? > > Regards, > > Rahnama ___ 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.tuwien.ac.at/index.html
Re: [Wien] HF error
Dear Tran, Thank you very much for your reply. I have checked two files: CuBr2C6H7N2hy.corewf and CuBr2C6H7N2hy.inc. There are not any problem in two files but unfortunately this error appear in first cycle in Hf calculation. I do not know how to solve this problem? Thank you again for your comments. Rahnama From: t...@theochem.tuwien.ac.at To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Sent: Monday, February 29, 2016 8:57:21 PM Subject: Re: [Wien] HF error Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0 instead of 1 (see user's guide). CuBr2C6H7N2hy.corewf is the file which contains the core orbitals. Be careful that hybrid functionals are several orders of magnitude more expensive than LDA/GGA. F. Tran On Mon, 29 Feb 2016, rahn...@hsu.ac.ir wrote: > Dear Wien2k users: > > For Hybrid functional (HF) calculations, I have faced with this error: > > > > LAPW0 END > > LAPW0 END > > LAPW1 END > > LAPW2 END > > CORE END > > Forrtl: severe (64): input conversion error, unit 29, file > /home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf > > Image PC Routine Line Source > > hf 000 Unknown Unknown Unknown > > … > > > > > > Please let me know, how to solve this problem? > > Regards, > > Rahnama > > > ___ 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.tuwien.ac.at/index.html ___ 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.tuwien.ac.at/index.html
Re: [Wien] HF error
Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0 instead of 1 (see user's guide). CuBr2C6H7N2hy.corewf is the file which contains the core orbitals. Be careful that hybrid functionals are several orders of magnitude more expensive than LDA/GGA. F. Tran On Mon, 29 Feb 2016, rahn...@hsu.ac.ir wrote: Dear Wien2k users: For Hybrid functional (HF) calculations, I have faced with this error: LAPW0 END LAPW0 END LAPW1 END LAPW2 END CORE END Forrtl: severe (64): input conversion error, unit 29, file /home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf Image PC Routine Line Source hf 000 Unknown Unknown Unknown … Please let me know, how to solve this problem? Regards, Rahnama ___ 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.tuwien.ac.at/index.html
