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Questions related from Merve Özcan
Hello everyone, In optical calculations, the epsilon file give an error as a following. Do you comment? task # 0 from epsilon : error # 5010 reading namelist...
01 November 2024 8,713 0 View
Hello everyone, I have calculated RbSnF3, the band gap reveals at the gamma point in the Brillouin Zone. I have doped In in this compouns, the band gap shifted to a different pointin the...
29 September 2024 3,450 6 View
We have tried to calculation molecule form using Quantum espresso code. I mean that i should add the vacuum in only one direction (gamma) during calculation. For example; celldm(1)= 15.0 # 15...
26 August 2024 4,942 3 View
I have calculated Y2SiO5 with monoclinic system (Y1-Y2 two site, unique Si site and O1, O2, O3, O4 and O5 five site). Thus, I have used these parameters as a input file descriptions; Monoclinic...
16 May 2024 9,103 2 View
How can i adjust the fractional coordinates using Wyckoff positions. For example, 8c wyckoff positions with (0.25 0.25 0.25) fractional coordinates in cubic structure. best,
29 March 2024 7,206 0 View
I have calculated charge density using this postprocessing for materials with cubic symmetry. But I have obtain VESTA image using .cube output file. Any comment for this...
25 March 2024 6,559 2 View
Hello, I will apply hydrostatic pressure in quantum espresso for vc-relax and electronic band gap. I added the 'press' in cell section in the geometry optimization calculation. Its ok? and how...
28 February 2024 6,877 7 View
Hi everyone, when i calculated the PDOS using vas code. It was not seen orbital contribution in PDOS graph. All orbital contribution is zero. And also it was occured WARNING: 'can't reach...
01 January 1970 350 2 View
Hello, i run the scf file for band calculation. I know that calculated materials is semiconductor with 1 eV -2 eV band gap.. But after scf calculation, highest and lowest energy level was same...
01 January 1970 4,339 5 View
Dear, I run the scf calculation for hexagonal BeO structure. And The c parameter was not optimized after calculation. I found this c parameter is differ from literature data. I added the...
01 January 1970 3,615 4 View
Hello, what can i do for visualizing charge density in VESTA. Which file should be used ? Best
01 January 1970 3,957 2 View
Hello, I performed doped structure in Vesta and i run the scf file for band calculation. But ı had an error as a following after scf.band calculation. what is it mean ? Thanks task #...
01 January 1970 7,322 2 View
Hello eceryone, i have an error during electronic band calculation during quantum espresso as a following task # 0 from read_input : error # 2 opening input file i...
01 January 1970 2,496 13 View
Hello, I run the scf file for hexagonal structure and ibrav =4 is choosen. But i have an error as a following. Do you have an idean about this error ? why ? And i atatched the scf file...
01 January 1970 3,940 1 View
Dear I have tried to geometric optimization for hexagonal BeO. a lattice parameter was found agree with literature data but c was very different after geometric optimization. I dont know what can...
01 January 1970 2,570 0 View
hello everyone, I calculated the material using quantum espresso program. But i am sure that this material (RbSnBr3) is semiconductor. But i obtain that metallic behavior after band calculation....
01 January 1970 4,466 7 View
Hi everyone, Please can you tell me that structure visualization after quantum espresso . Especially after optimization. What can i do for obtaining visualization ? thanks
01 January 1970 3,534 3 View
hello, i obtained mistake result in band calculation. Actually, the band gap should about 1 eV also semiconductor. But we didnt observe band gap after band calculation. i attacted scf and band...
01 January 1970 6,340 0 View
Hello, I calculated CsSnBr3 electronic band gap for unit cell and supercell. While the band gap was at R point for unit cell, at Gama point for supercell. The band gap are at different point for...
01 January 1970 1,167 6 View
Hello, I calculated Si HSE bandstructure using this web site for https://www.vasp.at/wiki/index.php/Si_HSE_bandstructure but we obtained the zig-zag electronic band structure. How can i solve...
01 January 1970 826 7 View
Hello, Please can you add an example input file for hexagonal structure. I mean that i add the lattice parameters wrong. Best
01 January 1970 5,395 2 View
what can i do this error 'reading projwfc namelist' in quantum espresso when the pdos running with projwfc.exe Please let me know..
01 January 1970 7,475 2 View
To visualize electron charge density, which calculation results can i use. And how can i do this in VESTA? step by step Best,
01 January 1970 520 0 View
ı run pdos calculation using projwfc.in with projwfc.exe in windows but i obtained as a following error from do_projwfc : error # 1 reading projwfc namelist What can i do ?
01 January 1970 6,764 0 View
Dear, I have tried to thin film calculation. What is the difference from bulk calculation. The vacuum added in the z-direction is enough in all calculation (scf, vc-relax and band) Many thanks
01 January 1970 2,820 4 View
Hi everyone, Should i accept the fermi energy level is zero after band calculation. I mean that the fermi level value which can be obtained nscf. out file. And for band structure, this fermi...
01 January 1970 6,608 1 View
Dear, i doped Si on the BeO and run band calculation. I have attached the band structure of BeO and Si doped BeO. In doped band structure, the some energy states exceed the fermi level. The fermi...
01 January 1970 7,509 4 View
Can you tell me, what is it mean that USPP are not implemented error in quantum espresso during optic calculation. I think the norm conserving pseudopotentials should have been used in optic...
01 January 1970 458 2 View
Can you explain how can i install quantum espresso for windows. Especially, i am confuse about that step by step
01 January 1970 1,127 3 View
Everyone, I have calculated the charge density using postproccessing file as a following after scf calculation. After postproccessing, which outputfile can be used for visualization in the VESTA...
01 January 1970 1,735 7 View
I have tried to calculation Cs2AgBiBr6 double perovskites. This compound has a cubic symmetry and 40 atoms in unit cell. I desired to ask; 1- 'nat'parameter is equal to 10 or 40 in scf file....
01 January 1970 9,009 2 View
Hello everyone, I have calculated electronic band structure for BeO with wurtize phase. Find the band structure in the attachment. The fermi level was indicated by horizontal red line. fermi...
01 January 1970 6,089 6 View
Hello everyone, I mean that calculation progress is defined; 1- Energy cut-off convergence 2-Kpoints convergence 3- using these cut off energy and kpoints value, geometric optimization 4- scf...
01 January 1970 3,102 2 View
Can i get the fractional coordinates of Y2SiO5 compound (C2/c space group and 15 space number) using wyckoff positions. This compound include that two Y site, one Si site and 5 O site in the unit...
01 January 1970 9,262 4 View
I have used the lattice vectors under &CELL_PARAMETERS in the scf file these lattice vectors were calculated using v1 = (a,0,0), v2 = (0,b,0), v3 = (c*cos(beta),0,c*sin(beta))...
01 January 1970 8,015 4 View
Hello, when i run the scf and nscf file for band calculation. i obtained for example highest and lowest energy level 6,65 eV and 7.08 eV, respectively. Its mean that band gap = 0.43 eV Also...
01 January 1970 3,433 2 View
Especially, i have desired to ask the question about doped atom (replacement by another atom) in VESTA. First of all, i cretaed supercell (2x2x2) for CsSnBr3 and this allows to 8 Cs atoms, 8 atom...
01 January 1970 4,939 10 View
hello dear, ibrav=1 # for cubic symmetry i think that ibrav=1 can be used for the molecule form. Actually ibrav=1 determine vacuum box for the molecule form. Best
01 January 1970 8,154 2 View
Hello dear, After epsilon.x code, the imaginary part of dielectric function is okey. The reel part is wrong. Where does the error come from? P.S: I have used the norm-conserving...
01 January 1970 4,449 3 View
Hello everyone, After optic calculation, the reel part of dielectric function is wrong ? How can i fix it ? epsilon. in code that i have used as a following &inputpp outdir =...
01 January 1970 535 0 View
Electronic band structure was obtained different from literature data for YRh with cubic phase. For example; the energy range was obtained from -61 eV to 43 eV but this energy range was reported...
01 January 1970 8,918 0 View
How much vacuum should be applied in the HOMO LUMO calculation. I think that choose the ibrav=1 for cubic symmetry in scf code/scf calculation Best
01 January 1970 173 3 View
