[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:

[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] 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

[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

[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

[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

[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

[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] 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] 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] 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] 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

[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 ?

[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,

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 :

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:

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

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

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:

[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

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

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

[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)

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

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

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

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: