VASP Computing Density of States of YSZ: Difference between revisions

From Micro and Nano Mechanics Group
Jump to navigation Jump to search
(New page: ===INPUT=== INCAR - 0 ionic relaxation step (actually it calculates 1F step) <pre> SYSTEM = YSZ +VAC Calculation (neutral) ISTART = 0 ISMEAR = 0 IBRION = 2 ALGO=Normal LREAL= Auto NPAR = ...)
 
mNo edit summary
Line 12: Line 12:
NSW = 0
NSW = 0
</pre>
</pre>
POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Calculation of Bulk Modulus of YSZ'.
POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
<pre>
YSZ
YSZ
Line 33: Line 33:
0.2500000000000000 0.7767467540645211 0.7500000000000000
0.2500000000000000 0.7767467540645211 0.7500000000000000
</pre>
</pre>
KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Calculation of Bulk Modulus of YSZ'.
KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.


===Run VASP===
===Run VASP===
Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Calculation of Bulk Modulus of YSZ'.
Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'.
<pre>
<pre>
> qsub vasp.script
> qsub vasp.script

Revision as of 20:38, 19 February 2009

INPUT

INCAR - 0 ionic relaxation step (actually it calculates 1F step) 

SYSTEM = YSZ +VAC Calculation (neutral)
ISTART = 0
ISMEAR = 0
IBRION = 2
ALGO=Normal
LREAL= Auto
NPAR = 4
NSIM = 4
NSW    =     0

POSCAR - use the coordinates of relaxed system, which is result of the above section, 'VASP Computing Bulk Modulus of YSZ'. 

YSZ                                     
   5.22000000000000     
     1.0000000000000000    0.0000000000000000    0.0000000000000000
     0.0000000000000000    1.0000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    1.0000000000000000
   2   2   7
Direct
  0.0219105146249504  0.0190519762346807  0.0219105146249504
  0.4780894853750495  0.0190519762346807  0.4780894853750495
  0.4880617446449423  0.5050294793354729  0.0119382553550578
  0.0119382553550578  0.5050294793354729  0.4880617446449423
  0.2500000000000000  0.2546571637060090  0.2500000000000000
  0.7500000000000000  0.2629226662196122  0.2500000000000000
  0.2500000000000000  0.7621298800855840  0.2500000000000000
  0.7500000000000000  0.7767467540645211  0.2500000000000000
  0.2500000000000000  0.2629226662196122  0.7500000000000000
  0.7500000000000000  0.1057112044998329  0.7500000000000000
  0.2500000000000000  0.7767467540645211  0.7500000000000000

KPOINTS and POTCAR are same as the ones used in the above section, 'VASP Computing Bulk Modulus of YSZ'.

Run VASP

Submit job script, vasp.script on su-ahpcrc. vasp.script is same as the one used in the above section, 'VASP Computing Bulk Modulus of YSZ'. 

> qsub vasp.script

Result

Retrieved from "http://micro.stanford.edu/mediawiki/index.php?title=VASP_Computing_Density_of_States_of_YSZ&oldid=3161"