Hi All,
I have been doing PDOS calculation with SOC tag on in VASP. My system contains 253 atoms including 1 Er atom adsorbed. My DOSCAR file contains two different size of column in PDOS section. All the odd lines having 37 columns while the even 28. Although I can explain 37 lines, I have no idea about 27 lines. Can anybody help please?
Here is the INCAR file for PDOS with SOC attached.
Thanks a lot!
Juganta
PS. two representatives lines from the DOSCAR file.
Line #3009
-6.625 0.4399E-01 0.7369E-03 0.8577E-05 0.4210E-02 0.3428E-05 0.6609E-08 -0.1294E-08 0.8366E-07 0.3227E-03 0.3478E-05 0.7947E-07 0.3358E-04 0.2574E-03 -0.1439E-05 0.1708E-06 0.1149E-04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
Line #3010
0.000 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
Mr. Roy,
You can use GaussSum (http://gausssum.sourceforge.net/).
Thanks a lot, Dr. Ivanova for your reply. As far I know GaussSum is more appropriate for Gaussain or ADF like calculations.
Hello Juganta,
Would you please share how you're able to solve this problem? As per my knowledge, you cannot calculate DOS or PDOS using SOC tags because SOC don't distinguish between spin-up or down as it is a non-collinear calculation. Thanks in advance for the explanation.
Shahid Sattar, In noncolinear (SOC) calculation, ISPIN=2 do not make any sense as it is ignored when the ICNAR read in ncl calculation. 37 (1+4*9) lines came from the E, and 4 columns for each orbital s,p,d with rho,mx, my and mz. Same for f (4*7=28).
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