31 Questions 97 Answers 0 Followers
Questions related from Shilendra Kumar Sharma
How does decide anion position in any ionic liquid 3D structure. Is there any database for 3D ionic liquid initial structure ?
05 December 2019 3,061 3 View
Dear VASP users I am doing MD simulation of 100 surface with 15 Angs. vacuum. My problem is that my run stops automatically after 2 iteration (I gave NSW=5000). I have changed KPOINTS, NPAR...
17 June 2018 484 6 View
Ferroelectric materials gives spontaneous electric polarization ? Is there any limit of polarization value for ferroelectric materials ? How does differ (1) dielectric polarization (2)...
19 March 2018 4,171 1 View
What is the reason behind occurrence of polymorphs of same crystal. Few crystal have more polymorphs and few have less and corresponding different oxidation state of different polymorph why is it...
28 December 2017 5,665 3 View
How does resolve this VASP error ? After 2 iteration VASP gives this error . PZSTEIN parameter number 4 had an illegal value { 2, 10}: On entry to { 2, 0}: On entry to PZSTEIN...
07 October 2017 9,824 12 View
Can we correlate change in oxidation state of an atom by change in corresponding bader charge ? For example lower valent dopant in host matrix changes the oxidation state of host atom. Can we...
26 September 2017 953 4 View
Dear VASP users, I am plotting charge density 2D slice for LaVO4 system in VESTA, In 2D plot one scale bar comes in left side which is not showing any value in my case and what represent that ?...
04 June 2017 683 7 View
I am facing following problem in materials studio installation in ubuntu. MS is installed in local server, I want to use visualization part on my laptop in ubuntu. When I am installing on my...
28 January 2017 245 6 View
Like electronic density of states and bandstructure, we conclude bandgap, type of bandgap direct and indirect etc. Likewise what we conclude from phonon DOS ? Any basic literature on phonon DOS...
24 January 2017 7,282 3 View
I have built 4, 6, 8and 10 Angs. radius cluster of LaVO4 system by Material Studio(MS) and MedeA. Medea and MS are giving different number of atoms for 4 and 6 Angs. radius cluster but for 8 and...
15 October 2016 3,355 3 View
I want to adsorb C7H7NO2 (PABA) on ZnO surface. I know POSCAR file for ZnO surfaces 1 1 0, 1 0 0 etc. How to give PABA positions in POSCAR file of ZnO. How does know PABA molecular positions...
21 September 2016 2,191 2 View
I calculate DOS from VASP code with default NEDOS as well as increasing NEDOS with 3000. When I plot DOS from DOSCAR file it does not look good as we see in literature. Sometime one peak dos very...
31 August 2016 886 12 View
I searched on internet I got CIF file for CH3NH3PbI3 from different sources but when I am visualizing that CIF file then there is no hydrogen atom in structure. Only C, N, Pb and I atoms are...
30 August 2016 2,302 5 View
Any good software for making VASP input file POSCAR for haterostructure and core/shell structure. I want to make TiO2 and ZnO haterostructure and core/shell structure. Thank You Shilendra
18 August 2016 7,274 3 View
We do ab-initio MD with DFT code such as VASP and others and molecular dynamics some standard code like LAMMPS. What is the difference between ab-initio MD by DFT code and standard MD code ? Would...
11 August 2016 2,680 7 View
I need CH3NH3PbI3 perovskite cif file for making VASP input file. I searched in Pearson Crystal Data (PCD) but could not find in database. Any other source for getting cif of this...
30 July 2016 3,879 3 View
How does decide we should do spin orbit coupling (SOC) or without SOC calculation for any system in DFT calculation.
29 July 2016 9,241 3 View
I am doing ssNEB calculation on Na system. When I am taking standard pseudopotential of Na (PBE_Na) then my simulation results are coming reasonable. Graph between number of images and energies...
17 May 2016 1,269 2 View
When bandgap increases or decreases on doping what physical phenomena occurs in system. What type of doping element it will increase and decrease. Any literature regarding the same. I am...
15 April 2016 1,600 19 View
Is there any general rule for determine which element will make V.B and which will make C.B. For example if I want to know in TiO2 which element will make V.B and which will make C.B.
25 March 2016 202 2 View
What is method of ssNEB simulation ? In VASP code it requires different compilation or with simple compilation we can do ssNEB ?
01 February 2016 8,512 8 View
I am getting bandstructure which valence band maxima is not touching to zero axis level. I have seen in literature fermi energy shift to zero level. How does do so ? I have to shift my valence...
11 October 2015 4,884 8 View
I want to calculate Gibbs free energy G=U+PV-TS for solid phase. What is the method ? Is there any literature regarding the same ?
27 June 2015 3,230 16 View
I am confused by the bandgap of the attached DOSCAR file it is 2.8 or 3.0 eV. Can anyone tell me the exact band gap ?
21 May 2015 3,838 3 View
Hi VASP users, I am doing Eu(4.16%. 8.32% etc.) doped calculation in 3*2*1 supercell after relaxing the structure I am visualizing the CONTCAR for 4.16% doping it is showing all atoms but for...
14 April 2015 9,857 8 View
Is there any input difference in both type of calculation in VASP?
05 March 2015 798 6 View
I want to save graph in jpeg format plotted using xmgrace software but there is no option to do so in xmgrace.
12 February 2015 8,563 12 View
Is there any database for calculating high symmetry K-points for band structure calculation?
04 February 2015 6,875 19 View
How will know at what pressure any material or compound will change phase ?
06 December 2014 1,937 8 View
By which DFT code Photoluminescence, XRD, UV and Raman spectra can be studied.
05 December 2014 1,637 3 View
Synthesis of vanadium spinel compound like MnV2O4 in vacuum ampoule by solid state reaction at high temperature
25 June 2013 1,491 3 View
