UT theoretical chemistry code forum

Hello everybody,

I am using vasp 4.6.28 and I got a different CHGCAR format, I did run the calculation for the example NaCl_sample_160x160x160 and a I got something like:

Na Cl
5.684526851000000
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
4 4
Direct
0.750000 0.250000 0.250000
0.250000 0.750000 0.250000
0.250000 0.250000 0.750000
0.750000 0.750000 0.750000
0.250000 0.250000 0.250000
0.750000 0.750000 0.250000
0.750000 0.250000 0.750000
0.250000 0.750000 0.750000

augmentation occupancies 1 33
0.5718802E+00 -0.5207750E-01 -0.2266445E-07 -0.2594361E-07 0.1802564E-07
0.4370268E-09 -0.5562618E-08 -0.4236415E-08 0.9791132E-01 0.1127240E-06
0.1268223E-06 -0.8938795E-07 -0.1347402E-08 -0.1524320E-08 0.9780080E-08
0.1697242E+01 -0.1608391E-08 -0.1944401E-10 0.1720294E-08 -0.8506259E-09
-0.1417898E-09 -0.2312503E-03 -0.5724046E-08 -0.6103106E-09 0.6212354E-08
-0.2157253E-08 0.8474499E-09 0.1322126E-02 -0.2048157E-09 0.6110165E-10
0.1370688E-09 0.2673161E-10 -0.9629355E-12

And so on, which it doesn't fit to the Bader program. Does any one what is the problem?

Thanks a lot,

Edmanuel

Maybe something has changed between 4.6.20 and 4.6.28.

I have not seen one of the new files. Perhaps you could try removing any new information in the file, such as the augmentation occupancies section.

If you learn what has changed, please post back. In the mean time, we'll try to learn what's different and adjust the Bader code accordingly.

Thanks for letting us know about this.