Dear Prof. Gavin Abo Thanks a lot for your kind help. However, I removed all files from the case directory and started with structure file with no warning . I use wien2k_19.1 complied with gfortran in parallel. I used gmax = 16 in inhf and in2 files. In init_hf step The k-mesh was not redused with nx = ny = nx = 1. The run is continuing right now since almost 12 hours . I found a warning in scfhf_1 file that " the value of gmax may be not large enough". In addition, there are two errors in error files "hferror". I send this message from my mobile because almost my workstation is hanged up because of computations. I don't know should I wait more or I have to stop. Thanks a lot once again. Kind regards . Tarek Hammad.
Get BlueMail for Android<http://www.bluemail.me/r?b=16696> On Apr 4, 2021, at 10:54 PM, Gavin Abo <gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>> wrote: I have encountered the "gmax in case.inhf larger than gmax in case.in2" before. Though, in my case, it was for case.in2c in cycle 1 of the scf that the error occurred instead of case.in2. In my case, it happened during a sloppy NiO calculation because gmax was 12 in NiO.in2c but I had put gmax 13 in NiO.inhf. However, changing gmax back to the default value of 6 resolved the error for me. You may need provide your output of "cat case.in2" and "cat case.inhf". In my case, I was using WIEN2k 19.2 with all the patches at: https://github.com/gsabo/WIEN2k-Patches/tree/master/19.2 I did not see a mention of what WIEN2k version and patches you are using when getting the error. Further details of that calculation are below: username@computername:~/wiendata/NiO$ lsb_release -a No LSB modules are available. Distributor ID: Ubuntu Description: Ubuntu 20.04.2 LTS Release: 20.04 Codename: focal username@computername:~/wiendata/NiO$ cat $WIENROOT/WIEN2k_VERSION WIEN2k_19.2 (Release 21/4/2020) username@computername:~/wiendata/NiO$ ls NiO.struct username@computername:~/wiendata/NiO$ echo "1:localhost" > .machines username@computername:~/wiendata/NiO$ echo "1:localhost" >> .machines username@computername:~/wiendata/NiO$ echo "granularity:1" >> .machines username@computername:~/wiendata/NiO$ echo "extrafine:1" >> .machines username@computername:~/wiendata/NiO$ init_lapw -b -numk 10 ... init_lapw finished ok username@computername:~/wiendata/NiO$ run_lapw -p ... in cycle 9 ETEST: .0002786500000000 CTEST: .0254859 hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP MIXER END ec cc and fc_conv 1 1 1 > stop username@computername:~/wiendata/NiO$ save_lapw -d NiO_pbe ... broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf, struct and input files saved under NiO_pbe/NiO username@computername:~/wiendata/NiO$ init_so The file NiO.in2c has been generated automatically ---->Please select the direction of the moment ( h k l ) (For R-lattice in R coordinates)(default 0 0 1): 0 0 1 atom 1 is Ni1 atom 2 is Ni2 atom 3 is O Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without blanks) for which you would NOT like to add SO interaction (default none, just press "enter" ): For large spin orbit effects it might be necessary to include many more eigenstates from lapw1 by increasing EMAX in case.in1(c) - in case of MPI-parallel calculations with ELPA nband has to be increased instead. ---->Please enter EMAX(default 5.0 Ryd): 5.0 The radial basis set for heavy atoms with p-semicore states is very limited. One can improve this by adding RLOs. Note: you MUST NOT add RLOs for atoms like oxygen,.... therefore the default is set to NONE ---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N Check the generated NiO.inso file (RLOs,...) Check the generated NiO.in1 file (Emax and nband (if ELPA is used) at the bottom of the file) In spinpolarized case SO may reduce symmetry. The program symmetso detects the proper symmetry and creates new struct and input files. (Note, equivalent atoms could become inequivalent in some cases). Do you have a spinpolarized case (and want to run symmetso) ? (y/N)N Spinorbit is now ready to run. username@computername:~/wiendata/NiO$ run_lapw -p -so ... in cycle 3 ETEST: 0 CTEST: 0 hup: Command not found. STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPWSO END STOP LAPWSO END STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP MIXER END ec cc and fc_conv 1 1 1 > stop username@computername:~/wiendata/NiO$ save_lapw -d NiO_pbe_SO ... broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*, scf, struct and input files saved under NiO_pbe_SO/NiO username@computername:~/wiendata/NiO$ init_hf Insulator, EF-inconsistency corrected :GAP (global) : 0.087445 Ry = 1.190 eV (accurate value if proper k-mesh) :GAP (this spin): 0.087445 Ry = 1.190 eV (accurate value if proper k-mesh) Bandranges (emin - emax) and occupancy: :BAN00034: 34 0.406506 0.448791 1.00000000 :BAN00035: 35 0.436574 0.456834 1.00000000 :BAN00036: 36 0.436574 0.456834 1.00000000 :BAN00037: 37 0.436989 0.464579 1.00000000 :BAN00038: 38 0.436989 0.464579 1.00000000 :BAN00039: 39 0.456413 0.469845 1.00000000 :BAN00040: 40 0.456413 0.469845 1.00000000 :BAN00041: 41 0.457796 0.474248 1.00000000 :BAN00042: 42 0.457796 0.474248 1.00000000 :BAN00043: 43 0.458976 0.491243 1.00000000 :BAN00044: 44 0.458976 0.491243 1.00000000 :BAN00045: 45 0.578689 0.587593 0.00000000 :BAN00046: 46 0.578689 0.587593 0.00000000 :BAN00047: 47 0.586114 0.590045 0.00000000 :BAN00048: 48 0.586114 0.590045 0.00000000 :BAN00049: 49 0.690945 0.982596 0.00000000 Energy to separate low and high energystates: -0.04609 ... Do you want to use a REDUCED k-mesh for HF (saving cpu-time) (Y/n) ? n ... How many k-points in the full BZ? If you type 0 you can give 3 integers for nx,ny,nz 16 Do you want to shift? (0=no, 1=shift) 0 ... NiO.in0_grr and NiO.inhf and hf-kmesh prepared Now do the hybrid calculation: run_lapw -hf ... username@computername:~/wiendata/NiO$ run_lapw -p -hf -so hup: Command not found. STOP LAPW0 END STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPWSO END STOP LAPWSO END 0.0u 0.0s 0:00.10 80.0% 0+0k 0+2336io 0pf+0w STOP LAPW2 - FERMI; weights written STOP LAPW2 - FERMI; weights written STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP error: gmax in case.inhf larger than gmax in case.in2 STOP error: gmax in case.inhf larger than gmax in case.in2 [2] Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop > stop error username@computername:~/wiendata/NiO$ cat NiO.in2c TOT (TOT,FOR,QTL,EFG,FERMI) -12.0 44.0 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 2 0 4 0 4 3 6 0 6 3 6 6 0 0 2 0 4 0 4 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 12.00 GMAX NOFILE FILE/NOFILE write recprlist username@computername:~/wiendata/NiO$ cat NiO.inhf 0.25 alpha T screened (T) or unscreened (F) 0.165 lambda 45 nband 13 gmax 3 lmaxe 3 lmaxv 1d-3 tolu username@computername:~/wiendata/NiO$ cat NiO.inhf 0.25 alpha T screened (T) or unscreened (F) 0.165 lambda 45 nband 6 gmax 3 lmaxe 3 lmaxv 1d-3 tolu username@computername:~/wiendata/NiO$ run_lapw -p -hf -so hup: Command not found. STOP LAPW0 END STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP HF END STOP HF END [2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop STOP SUMHFPARA END STOP LAPWSO END STOP LAPWSO END 0.0u 0.0s 0:00.08 100.0% 0+0k 0+2336io 0pf+0w STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP MIXER END ec cc and fc_conv 0 1 1 in cycle 2 ETEST: 0 CTEST: 0 hup: Command not found. STOP LAPW0 END STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP HF END STOP HF END [2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop STOP SUMHFPARA END STOP LAPWSO END STOP LAPWSO END 0.0u 0.0s 0:00.10 80.0% 0+0k 0+2336io 0pf+0w STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP LAPW2 - FERMI; weights written STOP LAPW2 END STOP LAPW2 END STOP SUMPARA END STOP CORE END STOP MIXER END ec cc and fc_conv 0 1 1 in cycle 3 ETEST: 0 CTEST: 0 ... On 4/4/2021 8:42 AM, Tarek Hammad wrote: Dear wien2k team and users I successfully ran pbe calculatins then, I initiate so and I ran so later I initiate hf and I ran hf+so calculations this returns: " STOP error: gmax in case.inhf larger than gmax in case.in2 [1] Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timehf_$loop" I have tried to modify the value of gmax in both inhf and in2 files and again "run_lapw -hf -so -p" but no way. Even, I initiate hf once again after removing the last inhf file but no way !!! Would you help me please. Thanks a lot for your help. Tarek Hammad.
_______________________________________________ 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
