63 Questions 111 Answers 0 Followers
Questions related from Shilendra Kumar Sharma
Dear All, When I am plotting real and imaginary part of dielectric constant from p4vasl using vasprun.xml, it is showing opposite trend whatever values in OUTCAR file for real and imaginary...
02 February 2019 1,045 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...
06 June 2018 9,016 5 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...
12 December 2017 2,179 3 View
When we do spin polarized calculation then we get magnetic moment after each iteration if system is magnetic. In that case how does confirm type of magnetism ferro or antiferro in the system. Is...
12 December 2017 5,120 6 View
I took two type of POSCAR of O2 molecule which is attached here. 1st Case O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1)...
10 October 2017 3,651 0 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...
10 October 2017 6,531 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...
09 September 2017 2,623 3 View
I want to simulate XPS spectra from DFT using VASP code. Any basic tutorial and literature regarding the same. Any other compatible DFT software for simulating XPS spectra. Thank You All Shilendra
03 March 2017 4,802 0 View
For example in SiO4 lattice Si having 4 valence electron and making bond with 4 oxygen if we are replacing 1 Si atom by Al (having 3 valence electrons) then what will be the charge on...
03 March 2017 5,280 1 View
Dear All, I took zeolite zsm5 (MFI framwork) structure CIF file from zeolite database http://europe.iza-structure.org/IZA-SC/ft.php It's cif file when I am opening in VESTA it is showing O 26...
02 February 2017 5,520 2 View
What are the additional features and benefits of QM/MM simulation over QM and MM simulation ? What properties of materials need QM/MM simulation ? What are the available codes for QM/MM simulation.
11 November 2016 2,520 1 View
Any good software for equilibrium shape prediction (wulff construction.)
10 October 2016 4,943 10 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...
10 October 2016 2,679 3 View
Why does need surface reconstruction ? What is mean by (√2×√2)R 45 reconstruction and how will do this reconstruction ?
10 October 2016 9,742 0 View
When we should use Monkhorst and when Gamma point sampling. Is there any difference in results calculating from both sampling. At what conditions both type of KPOINTS sampling are equal.
10 October 2016 4,144 0 View
Is it possible to simulate photoluminescence (PL), Raman, IR and UV-visible spectra in VASP. Any other good TDDFT free code.
09 September 2016 7,173 2 View
Which parameter in VASP decides running job is near by convergence ?
09 September 2016 4,373 0 View
I want to make structure of DBT (C12H8S) adsorbed TiO2 (100) surface. I have made TiO2 (100) surface from material studio, now I want to adsorb DBT molecule. How can make such type of structure in...
09 September 2016 2,892 14 View
Can two polymorph of same compound be metal and semiconductor ? Thank You Shilendra
09 September 2016 8,880 1 View
How does know 3D structure, space group and type of crystal system (among 7 crystal system) of any molecule ? I have to make 3D structure of 4-Aminobenzoic acid (PABA). I have molecular jmol file...
09 September 2016 8,373 3 View
Any good software for making such type of structure ?
08 August 2016 5,393 1 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...
08 August 2016 1,153 12 View
Is it necessary to calculate band edge from hybrid functional ? Good references for the same . Thank You All Shilendra
08 August 2016 3,646 1 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
08 August 2016 4,537 4 View
How does decide we should do spin orbit coupling (SOC) or without SOC calculation for any system in DFT calculation.
07 July 2016 1,214 3 View
I want to study cluster like ZnO cluster Zn10O10, Zn20O20 etc. How does make such type of cluster. Any good software for making such cluster. Thank You Shilendra
06 June 2016 4,647 0 View
I want to study frequency depended analysis in EIS. Any literature regarding the same. Thank You Shilendra
06 June 2016 7,930 3 View
I have installed VASP with VTST code for doing ssNEB calculation. When I am doing calculation on Fe it is showing output like running on 16 total cores distrk: each k-point on 16 cores, 1 groups...
05 May 2016 7,719 0 View
What is the difference between parallel version and Gamma point only version in VASP. How does check any installed VASP is parallel version or Gamma point only version. I need VASP compilation...
04 April 2016 1,366 2 View
If I am optimizing U value according to experimental bandgap for any system then if I am increasing U value then bandgap is increasing but it is not crossing experimental value till U=10. So I...
04 April 2016 4,333 2 View
What information does contain chk file ? Any software for the visualizing chk and fchk files.
03 March 2016 5,760 10 View
What is method of ssNEB simulation ? In VASP code it requires different compilation or with simple compilation we can do ssNEB ?
02 February 2016 1,741 9 View
For example I have compound AB, now I want to choose pseudopotential for AB. In pseudopotential library it contains A-pv, A_sv or simply A and same for B material B_sv, B-pv and others etc. How...
01 January 2016 9,839 3 View
What does different information come out from CHGCAR and ELFCAR? How to analyze CHGCAR and ELFCAR files of VASP . How does know different element in 2D plot and what is the relation of color...
01 January 2016 1,465 0 View
Dear all my system is Eu doped LaVO4 i.e. La1-xEuxVO4. I have calculated bandstructure with LORBIT=11 tag with spin polarized. I plotted bandstructure in p4vasp. First I plotted total...
12 December 2015 6,810 9 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...
12 December 2015 4,067 3 View
I want to calculate Gibbs free energy or change in Gibbs free with temperature . Is there any good literature ?
11 November 2015 9,797 0 View
I want to calculate the enthaly of formation for doped system. My system is LaVO4 which is 4 formula unit system contains total 24 atoms. I made it 2*2*1 supercell which contains 96 atoms. After...
11 November 2015 6,921 3 View
How does plot good looking publishable bandstructure from VASP calculation. I have tried p4vasp but we can not modify graph in p4vasp. Any other suitable method for plotting bandstructure from...
10 October 2015 5,718 16 View
What is indicating negative (-ve) and positive (+ve) formation energy. I have calculated formation energy of La(1-x)EuxVO4 from DFT by using formula total energy of product-total energy of...
10 October 2015 423 7 View
I want to recognize bands contributing by different elements in any system. I use p4vasp for data extracting from vasprun.xml file. Can we recognize bands from different elements like pdos in...
10 October 2015 509 5 View
What is the difference between reading WAVECAR and without reading WAVECAR calculation ? After optimizing structure in VASP we copy CONTCAR to POSCAR and for reading WAVECAR ISTART=1 . So I want...
09 September 2015 9,266 0 View
What are the good references for analyzing Raman spectra for beginners. What are different codes paid as well as free for the same?
09 September 2015 3,592 6 View
If anybody wants to decrease or increase the band gap of host materials then which type of doping element should doped in host materials ? Is there any reference regarding the same ?
08 August 2015 3,850 2 View
I am calculating bandgap of LaVO4 doped with Eu with spin polarized from DOSCAR in VASP code. DOSCAR is showing many gaps in 2nd column between 1.992-2.007, 2.042-2.076, 2.118-2.140, 2.167-4.943...
08 August 2015 4,743 11 View
I am relaxing monoclinic structure after relaxation OUTCAR is showing lattice vectors and b/a, c/a values i.e. different from POSCAR values. I have attached here POSCAR and OUTCAR snaps.
07 July 2015 2,097 3 View
My system for 24 atoms is taking 10 minutes running on 2 nodes having total 32 processors (ppn=16) of my machine. When I am running same system on another machine it is taking 4 minutes. I have...
07 July 2015 1,740 0 View
Is there any reference regarding the same ?
07 July 2015 2,590 0 View
I am doing doped calculation with 2*2*1 supercell. My structure is tetragonal a=b and c is different when I am replacing one atom CONTCAR is giving right lattice constants a=b and c different but...
07 July 2015 955 3 View
My supercell is having 144 atoms if I run the system upto reached required accuracy - stopping structural energy minimisation it takes NSW=51. If I optimize system with NSW=51 it takes so much...
06 June 2015 8,223 0 View
I want to calculate Gibbs free energy G=H-TS for which how will calculate TS term ? Is there any reference for beginners ?
06 June 2015 1,818 0 View
What does information we get from dos and bandstructure of magnetic materials ?
05 May 2015 1,650 6 View
Can we plot M-H loop from DFT using VASP?
05 May 2015 9,911 0 View
It shows 3 coordinates CDML primittive bases, conventional bases and ITA description coordinates. For example space group no 141 what will be the high symmetric KPOINTS...
05 May 2015 3,895 0 View
How to visualize the PDOS and LDOS after generating output files ?
03 March 2015 2,384 21 View
Books related to basic crystallography !
02 February 2015 3,145 5 View
How will know at what pressure any material or compound will change phase ?
12 December 2014 8,391 9 View
By which DFT code Photoluminescence, XRD, UV and Raman spectra can be studied.
12 December 2014 2,640 4 View
I am using VASP code when I am doing pure LaVO4 unit cell structural optimization then volume verses energy minima is coming at 1.4 kb pressure but when I am doing with Eu doping 5*1*1 supercell...
12 December 2014 1,496 3 View
Calculation of lattice vectors for 7 crystal system or 14 bravais lattices.
07 July 2014 1,593 1 View
For example rare earth elements (La series) doping in Cd+2 compounds.
02 February 2014 481 3 View
I am interested in the multiferroic properties.
10 October 2013 9,278 0 View
Synthesis of vanadium spinel compound like MnV2O4 in vacuum ampoule by solid state reaction at high temperature
06 June 2013 6,406 4 View
