DOSCAR format

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tholme

DOSCAR format

#1 Post by tholme » Tue Aug 13, 2013 1:55 am

I'm looking at a site-projected DOSCAR file generated setting RWIGS and LORBIT=.TRUE. in INCAR (note: not spin polarized). I'm having issues parsing what each column means, it doesn't seem to be in any format specified in the manual http://cms.mpi.univie.ac.at/vasp/vasp/DOSCAR_file.html.


after output of the DOS of the entire system, it outputs the DOS of each atom, as it should. However, there are 5 columns -- the energy and 4 columns. What are these? My calculation isn't spin polarized, so I expected to see only 4 columns total -- the s,p,d projections. Here is an example of what I see for the first atom:
8.83698988 -17.93512833 301 1.36310688 1.00000000
-17.935 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.846 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.757 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.667 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.578 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.489 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.400 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00

...
Last edited by tholme on Tue Aug 13, 2013 1:55 am, edited 1 time in total.
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DOSCAR format

#2 Post by admin » Tue Aug 13, 2013 1:12 pm

energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)
For non-spin polarized systems columns 2 and 3/4 and 5 contain same numbers
Last edited by admin on Tue Aug 13, 2013 1:12 pm, edited 1 time in total.
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tholme

DOSCAR format

#3 Post by tholme » Tue Aug 13, 2013 9:50 pm

I don't think that can be the case here. When I continue down the first atom, I find that columns 2 & 3 aren't equal, and neither are 4 & 5. Further, 4 & 5 cannot contain integrated DOS, because for higher energy values, the columns contain zeros. Unfortunately, I didn't include enough lines from the DOSCAR file in my post. Here is what I see for the first atom:

-17.935 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.846 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.757 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.667 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.578 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.489 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.400 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.310 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.221 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.132 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-17.043 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.953 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.864 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.775 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.686 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.597 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.507 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.418 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.329 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.240 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.150 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-16.061 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-15.972 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-15.883 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-15.793 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-15.704 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-15.615 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-15.526 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-15.436 0.3606E-02 0.4460E+00 0.1590E-01 0.2024E-01
-15.347 0.6090E-02 0.5201E+00 0.7359E-02 0.1416E-01
-15.258 0.1843E-01 0.2071E+01 0.4720E-01 0.5365E-01
-15.169 0.3716E-01 0.7366E+00 0.3974E-01 0.2332E-01
-15.079 0.3026E-01 0.1128E+01 0.4323E-01 0.3605E-01
-14.990 0.4373E-01 0.4732E+00 0.3865E-01 0.2298E-01
-14.901 0.1315E-01 0.2562E+00 0.2631E-01 0.1370E-01
-14.812 0.1531E-01 0.7801E+00 0.4348E-01 0.3731E-01
-14.722 0.3170E-01 0.6641E+00 0.6317E-01 0.2720E-01
-14.633 0.1926E-01 0.5840E+00 0.1119E+00 0.4143E-01
-14.544 0.1092E+00 0.6847E+00 0.3757E+00 0.7040E-01
-14.455 0.8040E-01 0.5815E+00 0.1937E+00 0.7729E-01
-14.366 0.1570E-01 0.2219E+00 0.1007E+00 0.4239E-01
-14.276 0.1507E-01 0.1753E+00 0.9648E-01 0.9744E-01
-14.187 0.1269E-01 0.2910E+00 0.1524E+00 0.1586E+00
-14.098 0.3969E-01 0.4944E+00 0.2704E+00 0.1760E+00
-14.009 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-13.919 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-13.830 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
-13.741 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
...
Last edited by tholme on Tue Aug 13, 2013 9:50 pm, edited 1 time in total.
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tholme

DOSCAR format

#4 Post by tholme » Fri Aug 16, 2013 7:53 pm

any thoughts?
Last edited by tholme on Fri Aug 16, 2013 7:53 pm, edited 1 time in total.
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DOSCAR format

#5 Post by admin » Mon Aug 19, 2013 3:14 pm

Do you use f-elements (E and s,p,d,f projections)?
Last edited by admin on Mon Aug 19, 2013 3:14 pm, edited 1 time in total.
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mohsinj677
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DOSCAR format

#6 Post by mohsinj677 » Mon Sep 02, 2013 6:44 am

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I'm looking at a site-projected DOSCAR file generated setting RWIGS and LORBIT=.TRUE. in INCAR (note: not spin polarized). I'm having issues parsing what each column means,

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Last edited by mohsinj677 on Mon Sep 02, 2013 6:44 am, edited 1 time in total.
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