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Questions related from Ashish Bhatnagar
I have done elastic constant calculation using IBRION=6. I have used the following script (.pbs file). I got the output as SUMMARY.fcc. I have plotted the output as 1.tiff but I donot get the...
01 October 2016 3,006 4 View
I want to calculate elastic constant using IBRION =6, for that the elastic constants can be found for a non-cubic system through using IBRION=6 and ISIF≥3. The elastic tensor is determined by...
10 September 2016 167 3 View
I have a two slab model of MgTiH2 and other is MgTi. When we hydrogenate MgTi +H2(gass) we will get MgTiH2. How should i calculate enthalphy, heat of reaction for this. My guess is...
06 September 2016 3,886 5 View
I have a slab model made up of two different structure say for example A (FCC) and B (Orthorhombhic). Now I have one structure like core shell model (AB) and other model have A sandwiched between...
23 June 2016 1,648 3 View
Hi all, Please help me to do vibrational frequency calculation. 1) Out of IBRION=5 and 6 which tag is suitable for models having large number of atom? 2) After running the calculation with...
08 February 2016 8,801 0 View
Hi all,I have the following problem.I am using the following INCAR file to relax my structureNCORE = 8 Startparameter for this Run: NWRITE = 1 (LPETIM=F write-flag & time) ISTART = 0 !0=new,...
25 November 2015 252 11 View
