[Wien] Hubbard calculation
Hi I am trying to perform LiCoO2 calculation using hubbard methods. when ı wanna do SCF run ı am using runsp_lapw -orb or runsp_c_lapw -orb and ı am getting error. and error says scf1up. no such file... what should ı do? -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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] DFT+U supercell calculation
Hi all I want to perform supercell calculation with DFT+U. I build supercell of CuO and doped it with Y. I need to arrange case.indm and case.inorb file. How i can arrange them? As you know that Cu has d orbital and also Y has d orbital. ı build 2*1*2 supercell. thanks in advance -- Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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] Supercell calculation with DFT+U potential
Dear Wien2k User I like to perform supercell calculation with DFT+U. I have built supercell of CuO and replaced one of Cu with Y. After that, I rearranged case.inorb and case.indm file like following 1 48 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 3 1 2 4 1 2 5 1 2 6 1 2 7 1 2 8 1 2 9 1 2 10 1 2 11 1 2 12 1 2 13 1 2 14 1 2 15 1 2 16 1 2 17 1 2 18 1 2 19 1 2 20 1 2 21 1 2 22 1 2 23 1 2 24 1 2 25 1 2 26 1 2 27 1 2 28 1 2 29 1 2 30 1 2 31 1 2 32 1 2 33 1 2 34 1 2 35 1 2 36 1 2 37 1 2 38 1 2 39 1 2 40 1 2 41 1 2 42 1 2 43 1 2 44 1 2 45 1 2 46 1 2 47 1 2 96 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.52 0.00U J (Ry) Note: you can also use U_eff = U-J and J=0 0.52 0.00U J 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 And case.indm is -12. Emin cutoff energy 48 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 ditto for 2nd atom, repeat NATOM times 3 1 2 4 1 2 5 1 2 6 1 2 7 1 2 8 1 2 9 1 2 10 1 2 11 1 2 12 1 2 13 1 2 14 1 2 15 1 2 16 1 2 17 1 2 18 1 2 19 1 2 20 1 2 21 1 2 22 1 2 23 1 2 24 1 2 25 1 2 26 1 2 27 1 2 28 1 2 29 1 2 30 1 2 31 1 2 32 1 2 33 1 2 34 1 2 35 1 2 36 1 2 37 1 2 38 1 2 39 1 2 40 1 2 41 1 2 42 1 2 43 1 2 44 1 2 45 1 2 46 1 2 47 1 2 96 1 2 0 0 r-index, (l,s)index First 47 atoms are Cu and 96 atom is Y element. When ı perform SCF ı get Lapw1 error. The fies are correct or what should I do? -- Doc Dr. Murat Aycibin Mersin Universitesi Fizik Bolumu ___ 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] Error in paralel Lapw1
Hi Dr/ Blaha Thanks you for your reply I took smaller k value 12 in 5x5x3 grid(100 k points i defined). I got the same mistake. I have computer which has 64 GB Ramand i have 16 core (intel xeon processes). My machine file is .machines is the control file for parallel execution. Add lines like # # speed:machine_name # # for each machine specifying there relative speed. For mpi parallelization use # # speed:machine_name:1 machine_name:1 # lapw0:machine_name:1 machine_name:1 # # further options are: # # granularity:number (for loadbalancing on irregularly used machines) # residue:machine_name (on shared memory machines) # extrafine (to distribute the remaining k-points one after the other) # # granularity sets the number of files that will be approximately # be generated by each processor; this is used for load-balancing. # On very homogeneous systems set number to 1 # if after distributing the k-points to the various machines residual # k-points are left, they will be distributed to the residual-machine_name. # 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 # # Uncomment for specific OMP-parallelization (overwriting a global OMP_NUM_THREADS) # #omp_global:4 # or use program-specific parallelization: #omp_lapw0:4 #omp_lapw1:4 #omp_lapw2:4 #omp_lapwso:4 #omp_dstart:4 #omp_sumpara:4 #omp_nlvdw:4 I had RTmax 7 percent. The error .machines is the control file for parallel execution. Add lines like # # speed:machine_name # # for each machine specifying there relative speed. For mpi parallelization use # # speed:machine_name:1 machine_name:1 # lapw0:machine_name:1 machine_name:1 # # further options are: # # granularity:number (for loadbalancing on irregularly used machines) # residue:machine_name (on shared memory machines) # extrafine (to distribute the remaining k-points one after the other) # # granularity sets the number of files that will be approximately # be generated by each processor; this is used for load-balancing. # On very homogeneous systems set number to 1 # if after distributing the k-points to the various machines residual # k-points are left, they will be distributed to the residual-machine_name. # 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost 1:localhost granularity:1 extrafine:1 # # Uncomment for specific OMP-parallelization (overwriting a global OMP_NUM_THREADS) # #omp_global:4 # or use program-specific parallelization: #omp_lapw0:4 #omp_lapw1:4 #omp_lapw2:4 #omp_lapwso:4 #omp_dstart:4 #omp_sumpara:4 #omp_nlvdw:4 . I do not have any idea what is wrong now. -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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] error 'n paralel lapw1
have been trying to run SCF of ZnO with Mg. I have built ZnO supercell and replace one Zn with Mg. after that, i have done initial calculation. everything is fine and no error. when i go for SCF i am getting below error . I checked several times my inputs, everything looks like fine, without supercell is working perfectly. And sometime with same set up it is working also. aycibin@aycibin-CELSIUS-M740:/media/aycibin/depo/Wien2k/znom$ cat *.error Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Çrş 27 Oca 2021 15:40:55 +03 ** check ERROR FILES! Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 Error in LAPW1 -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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] Run SCF for Supercell ZnO:Mg
Hi guys I have been trying to run SCF of ZnO with Mg. I have built ZnO supercell and replace one Zn with Mg. after that, i have done initial calculation. everything is fine and no error. when i go for SCF i am getting below error > stop error grep: lapw2*.error: No such file or directory LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW0 END hup: Command not found. What should i do_ how i can come over from this problem. Thanks for suggestion -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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] Optic calculation in paralel mode
Dear wien2k user
I am running optic calculation in paralel mode using lastest version of
Wien2k namely wien2k 16.1 version. do nothing but run paralel mode optic
calculation gives me error message you can see it below
running OPTIC in parallel mode
[1] 28950
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28970
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 28990
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29010
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29030
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29050
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29070
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29090
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29110
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29141
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29161
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29190
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29210
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29230
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 29250
At line 140 of file optic.F90 (unit = 5, file = 'stdin')
Fortran runtime error: End of file
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
** OPTIC crashed!
0.119u 0.513s 0:15.35 4.0% 0+0k 3344+1608io 9pf+0w
error: command /home/murat/wien2k/opticpara optic.def failed
How can ı fix this error any suggestion. thanks for advance
P.S: ı could not come cross with this error message searching through
ols e mail messages
--
Yrd Doc Dr. Murat Aycibin
Van Yuzuncu Yil Universitesi
Fizik Bolumu
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[Wien] Using Phonon 6.15 in Wien2k
Hi all users I have question related iwtj Phonon 6.15 in wien2k. To calculated phonon properties of materials ı am using Phonon 6.15 sofware program and this program requested .hff file which is created by Wien2k or other program. after obtanin supercell (*.d45) file from phonon 6.15 we are using wien2k to obtain hff file. and first running init_phonon_lapw, it is asking rmt for eachatom if they are different from 2.0. and inserted all atom but again it is saying that did you enter 2.00 for atom when ı said no it is going same progress and end ı say yes ı did 2.0. Now How can ı change rmt for each atom or is there any example which ı can use to create .hff file for choosing example -- Yrd Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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
