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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 3,129 3 View
Is there any harm in taking very less POTIM value such as POTIM= 0.02 (Default 0.5), since I am getting one error VASP Error: PZSTEIN parameter number 4 had an illegal value If I decrease...
18 September 2018 7,485 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 554 6 View
I want to calculate activation barrier energy for C-H bond breaking. For example one proton (H) is transferring from cyclic molecule like C6H6 to host matrix oxygen making O-H bond. I am doing...
15 April 2018 1,957 1 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 4,254 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 5,748 3 View
As 220 plane is same as 110 but position is at half so any molecule adsorption will give same effect in both plane or different and why ? Shilendra
27 October 2017 6,126 10 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 9,890 12 View
If formation energy is positive and it is increasing on increasing doping percentage in host matrix. How does confirm doping and phase segregation from formation energy. At what value of formation...
04 October 2017 3,156 0 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 1,022 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 758 7 View
Dear VASP users I am facing one problem in Eu doped WO3 calculation. If my calculation run for any doping % is completing before wall time limit then it is giving energy value ok. But for some...
30 May 2017 9,124 1 View
Any good code of Kinetic Monte Carlo Simulation (KMC) and Quantum Monte Carlo (QMC) simulation ?
09 February 2017 5,530 3 View
Hi All I am doing phonon calculation of adsorbate surface using supercell DFPT (IBRION=8) method. During completion of total degree of freedom 192,after 133/192 degree of freedom energy is going...
02 February 2017 1,591 3 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 324 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 7,408 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 3,425 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 2,281 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 963 12 View
What type of properties are studied by GW (Green function ) method. I went through following link but could not get fully. http://cms.mpi.univie.ac.at/wiki/index.php/GW_recipes Can someone tell...
31 August 2016 9,676 2 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 2,371 5 View
I have PBE functional but I want to do calculation with PBEsol and AM05 functional. How does include PBEsol and AM05 functional in VASP code ?
29 August 2016 4,679 3 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 7,396 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 2,756 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 3,943 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 9,316 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 1,329 2 View
I was optimizing U value for W in WO3 system. I found without U it is showing 1.3 eV and with U=6 eV (varying 2, 3, 4 etc.) it is showing 1.54 eV and for 10 eV it is showing 1.75 eV. It is going...
25 April 2016 1,700 4 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 1,668 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 309 2 View
What is the effective energy range in DOS and bandstructure plot ? How does decide effective energy range in DOS or PDOS and in bandstructure plot. For example if I am doping any element in host...
25 March 2016 9,597 0 View
I have monomer of H2O2. Now I want to make clusters of H2O2 like dimer, trimer and tetramer etc. How can build it in GaussView ? Also I want to know how to visualize HOMO-LUMO gap in...
05 March 2016 6,489 10 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 8,645 8 View
I want to learn TDDFT code for excited states calculations for example simulating Raman, UV-Vis, XRD, and XANES etc. spectra for that which code is suitable. Pros and cons of different TDDFT free...
24 December 2015 8,576 3 View
If I am optimizing structure with some PBE functional and after that taking optimize geometry (copying CONTCAR to POSCAR in case of VASP) I am calculating other properties with hybrid functional...
20 December 2015 4,105 2 View
I need script for fitting B-M equation to calculate value of bulk modulus and its derivative.
07 December 2015 9,904 7 View
If I know my system is ferromagnetic or antiferromagnetic. Now I want to do calculation with magnetic moment. So when should I do calculation with collinear or noncollinear tags.
09 November 2015 3,657 4 View
Can we calculate elastic constants for doped systems with IBRION=6 in VASP ?
26 October 2015 5,433 0 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 4,956 8 View
2D plot of charge density gives color coding what is the meaning of color coding. How to analyze elements in charge density plot etc. How does analyze charge density plot with dos plot state. I...
05 September 2015 6,687 7 View
I am doing non-spin polarized doping calculation in La1-xEuxVO4. Eu having less ionic radii than La so after doping volume should shrink and lattice constants should be decrease. Experimentally...
04 July 2015 7,021 7 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 3,305 16 View
I took NSW=5 for 144 atomic system, OUTPUT is attached here. I am getting some random energies in volume energy minimization calculation. Can anybody tell me it is properly converged ?
06 June 2015 9,597 6 View
My system contains La, V, O for which I have calculated TDOS and PDOS. In Total case DOSCAR file contains only 3 columns. I have plotted first two and got right dos but in partial case it contains...
26 May 2015 5,621 13 View
I have optimized structure P0, V0, E0 and other deformed structure P1 V1 E1, P2 V2 E2 and P3 V3 and E3 etc. So I want to know if I fit B-M equation then bulk modulus will be different for...
23 May 2015 3,290 7 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 3,897 3 View
I want to plot enthalpy with pressure concentration from DFT for high pressure phase change study. DFT gives U, P and V values but H=U+PV is valid for gaseous phase. So how does calculate the...
19 May 2015 8,317 10 View
I am running my job on 4 nodes which contains 32 cores. My job is showing warning and suggesting for optimal performance NPAR = 4 - approx SQRT( number of cores) I am not getting it !
28 April 2015 2,082 8 View
When calculating partial dos with LORBIT=11 one PROCAR file generates. What does information contain by this file. This file can be plotted and how ?
26 April 2015 4,020 7 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 9,917 8 View
Is there any input difference in both type of calculation in VASP?
05 March 2015 881 6 View
Is there any DFT code suitable for such type of calculation?
24 February 2015 832 1 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 8,649 12 View
Is there any database for calculating high symmetry K-points for band structure calculation?
04 February 2015 7,012 19 View
I want to do surface calculations using VASP code. Is there any software for generating POSCAR structure file for surfaces.
01 February 2015 5,827 11 View
How will know at what pressure any material or compound will change phase ?
06 December 2014 2,009 8 View
By which DFT code Photoluminescence, XRD, UV and Raman spectra can be studied.
05 December 2014 1,706 3 View
Synthesis of vanadium spinel compound like MnV2O4 in vacuum ampoule by solid state reaction at high temperature
25 June 2013 1,567 3 View
