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
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
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
[Wien] hf error -monolayer
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
Re: [Wien] lapw0.def failed
hmd@hmd-host:~/wien2k23$ grep -i "error" */compile.msg | grep -v -e arguments -e xerror |grep -v know SRC_3ddens/compile.msg:fft_modules.F:174: Error: Can't open included file 'fftw3.f03' SRC_3ddens/compile.msg:make: *** [Makefile:84: fft_modules.o] Error 1 SRC_hf/compile.msg:modules_tmp_.F:108: Error: Can't open included file 'fftw3.f03' SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1 SRC_hf/compile.msg:make: *** [Makefile:181: real] Error 2 SRC_hf/compile.msg:modules_tmp_.F:108: Error: Can't open included file 'fftw3.f03' SRC_hf/compile.msg:make[1]: *** [Makefile:281: modules.o] Error 1 SRC_hf/compile.msg:make: *** [Makefile:185: complex] Error 2 SRC_lapw0/compile.msg:Fatal Error: Cannot open module file ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory SRC_lapw0/compile.msg:make[1]: *** [Makefile:176: libxc_mod.o] Error 1 SRC_lapw0/compile.msg:make: *** [Makefile:125: seq] Error 2 SRC_lapw2/compile.msg:modules_tmp_.F:603: Error: Can't open included file 'fftw3.f03' SRC_lapw2/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [Makefile:169: real] Error 2 SRC_lapw2/compile.msg:modules_tmp_.F:603: Error: Can't open included file 'fftw3.f03' SRC_lapw2/compile.msg:make[1]: *** [Makefile:270: modules.o] Error 1 SRC_lapw2/compile.msg:make: *** [Makefile:173: complex] Error 2 SRC_nlvdw/compile.msg:fft_modules.F:174: Error: Can't open included file 'fftw3.f03' SRC_nlvdw/compile.msg:make[1]: *** [Makefile:159: fft_modules.o] Error 1 SRC_nlvdw/compile.msg:make: *** [Makefile:110: seq] Error 2 SRC_nmr/compile.msg:modules_tmp_.F:1345: Error: Can't open included file 'fftw3.f03' SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1 SRC_nmr/compile.msg:make: *** [Makefile:163: real] Error 2 SRC_nmr/compile.msg:modules_tmp_.F:1345: Error: Can't open included file 'fftw3.f03' SRC_nmr/compile.msg:make[1]: *** [Makefile:263: modules.o] Error 1 SRC_nmr/compile.msg:make: *** [Makefile:167: complex] Error 2 ___ 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] lapw0.def failed
Yes, there are many errors. How can I solve the problem ? ___ 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] lapw0.def failed
Dear There is no such lapw0 in the directory : home/hmd/wien2k23 but there are lapw0para and lapw0para_lapw ( the same for lapw2 ) What should I do ? 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] lapw0.def failed
Dear *) For initialisation : Init_lapw finished ok ! hmd@hmd-host:~/WIEN2k/MoS2monolayer$ cat *.in0 TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN) NR2V IFFT (R2V) 32 32 3002.00 1 NCON 9 # min IFFT-parameters, enhancement factor, iprint, NCON n *)When I run_lapw : 1) show dayfile : Calculating MoS2monolayer in /home/hmd/WIEN2k/MoS2monolayer on hmd-host with PID 5078 using WIEN2k_23.2 (Release 9/3/2022) in /home/hmd/wien2k23 start (20 جويلية, 2023 CET 10:39:58 م) with lapw0 (40/99 to go) cycle 1 (20 جويلية, 2023 CET 10:39:58 م) (40/99 to go) > lapw0 (22:39:58) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /home/hmd/wien2k23/lapw0 lapw0.def failed > stop error 2) show STDOUT: /home/hmd/wien2k23/lapw0: Command not found. grep: *scf1*: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw2*.error: No such file or directory grep: lapw1*.error: No such file or directory grep: lapw1*.error: No such file or directory > stop error *)Error files : No error files . 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
[Wien] lapw0.def failed
Dear, I installed wien2k_23.2 using this video : https://www.youtube.com/watch?v=wXCbK2WuZVw When I do the run_lapw command in terminal or start SCF cycle , I have this problem : start (20 جويلية, 2023 CET 12:13:45 ص) with lapw0 (40/99 to go) cycle 1 (20 جويلية, 2023 CET 12:13:45 ص) (40/99 to go) > lapw0 (00:13:45) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/hmd/wien2k23/lapw0 lapw0.def failed > stop error Please can someone help me.Thanks Best regards Brik ___ 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
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
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
[Wien] hf error -monolayer
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] Temperature
Dear I Explain my point of view : Using Wien2k code all calculations are done at 0 kelvin . So there is no thermal energy able to displace an electron from valence to conduction band. Conduction bands levels are therefore empty.if for example the Wien2k-estimated bandgap is of 2 eV so it is considered as semiconductor . so is it logical to speak of energy conduction level and wien2k calculates the density of charges /states in conduction band namely DOS and we know that at T=0k the material is insulator so no electron in conduction band. my second question :with respect to semiconductor definition, it is conductor at ambient temperature so KT=25 meV . do you think that this energy it sufficent to displace the electron from VB to CB with Eg =2 eV.? Best regards Brik ___ 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] Temperature
Dear users With Wien2k I was calculated the band structure of one material which is a semiconductor . The DFT calculations in wien2k are carried at T=0 kelvin. AS I know there is no semiconductor at 0 kelvin. So How we can explain the semiconductor nature at 0 kelvin with dft calculation ? 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] twisted angle
Dear I already postulated my question but no reply. Please can someone help me. My question: I am working on 2D heterostructures . I want to know if the twisted angle can be done using Wien2k code. If it is possible can someone explain how and thanks. Best regards Brik ___ 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] twisted angle
Dear I am working on 2D structures and 2D heterostructures . I want to know if the twisted angle can be done using Wien2k code. If it is possible can someone explain how and thanks. Best regards Brik ___ 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] twisted angle
Dear I am working on 2D structures and 2D heterostructures . I want to know if the twisted angle can be done using Wien2k code. If it is possible can someone explain how and thanks. Best regards Brik ___ 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] optimization - 2D materials
Hi I m working on 2D material ( a=b and the vacuum is along z direction ) Can you help me how I can optimize the structure?. I think that is not the same steps already used for the bulk .thanks. 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] Alignment band
Dear Im working on 2D semiconductor. I have calculated its electronic structure using Wien2k . Actually , I need to plot the corresponding alignment band means the band edge position which are usually named Homo and Lumo. Please can you help me and tell me how I can do that. Thanks in advance . Best, ___ 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] Bonding/antibonding orbital
Dear users Afer bands structure and PDOS calculations, How I can know if the orbital which contributes to form band valence/ conduction maximum is bonding or antibonding ? 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
[Wien] questions about Wien2k
Dear Im using Wien2k code and I have some questions 1) Wien2k code is based on DFT which consideres only the ground state but in the same time the code calculates the absorption spectrum. is this spectrum has a physical sense ? it is correct ? 2) the dielectric functions are calculated versus energy. What means this energy ? is it the excitation energy ? and what means the static dielectric constant Thanks for your reply ___ 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] negative epsilon 1
Hi Im working on semiconductor material. I have calculated the real part of dielectric function (epsilon1) as function of energy. For high energy , I found epsilon1 negative ! Please can someone explain me what means this negative values ? I read that any material havig an negative epsilon1 , it becomes a metal , it is right ?? Thanks in advance Brik ___ 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] gap
Hi Im working on electronic structure of monolayer material. I used GGA and MBJ approaches and the obtained gap is very small in comparaison with the experimental result. In the useeguide of wien2k , the authors note that MBJ increase the gap of 3D material and not the 2D one. Please can someone advices me which approach (included in wien2k code) allows to increase the gap of the monolayer ?? Thanks in advance Brik ___ 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 LAPW2
Hi I have calculated the electronic structure of my compound with GGA approach . But when I try to calculate it by EVGGA approach I have this error in LAPW2 : 'L2main' QTL-B.GT.15 Ghost bands check scf files What means ? and How I can solve the problem ? Best ___ 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] sum rules-TiC
I have calculated the optical properties of TiC. I have just followed all the steps given in UG. The only difference , I haven't found the TiC.in2c in order to change TOT to FERMI but I do it in TiC.in2..I think that is ok ?? no ? My question is about its sum rules. I found : sum rule 1: Int(sigma)dw 4.6253 sum rule 2: Int(eloss.w)dw 0.1719 sum rule 3: Int(eloss/w)dw0.2839 But When I read Claudia Ambrosch-Drax's paper (Linear optical properties of solids within the full-potential linearized augmented planewave method)I found That The first two give an effective number of electrons contributing to the absorption process as a function of energy.!!! So, my calculations are wrong ?? But When I work on another compound I found That sum rule (1-2) are different . Sum rule 3 is different to = π/2 !! Can some one help me Please ? What Can I do 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
