spin density problem (vasp5.2.xx)

Message

superyoyo · #1 Post by **superyoyo** » Fri Jan 07, 2011 4:49 am

Dear All,

I am not sure if anyone found this issue or how to set INCAR correctly for vasp 5.2.xx

I calculated the partial charge density in the following way (after getting WAVECAR)

INCAR:
LPARD = .TRUE.
IBAND = 191
LSEPB = .TRUE.

then I got PARCHG.0191.ALLK
normally, in vasp 4.6 there are 2 sections; one is spin_up+spin_down, another is spin_up - spin_down like this
96 96 96
3.14380 3.00970 5.68380 12.18900 15.86500 12.63600 6.82330 3.24240 2.11690 1.93870
1.90800 1.84800 1.77000 1.69900 1.60100 1.42680 1.20560 1.05010 1.04420 1.14330
1.21820 1.19640 1.12720 1.10750 1.18120 1.32770 1.51090 1.69310 1.81350 1.80430
1.65530 1.45370 1.34030 1.41490 1.66710 1.98700 2.24690 2.38870 2.44820 2.53250
2.90980 4.44490 8.62420 14.93300 17.96000 13.02100 4.70680 0.68727 0.41903 0.92652

96 96 96
-1.35100 -1.32040 0.06963 2.86140 4.57360 3.76100 1.91640 0.73935 0.38140 0.37156
0.41959 0.41770 0.33271 0.16759 -0.01264 -0.10469 -0.05605 0.07092 0.15218 0.13108
0.07345 0.08384 0.19594 0.36865 0.55379 0.71322 0.78236 0.69021 0.44626 0.15669
-0.09054 -0.32469 -0.62653 -0.98104 -1.25050 -1.30210 -1.12740 -0.83229 -0.54669 -0.34668
-0.11573 0.76682 3.41600 7.67990 10.17500 7.72660 2.86320 0.27256 -0.19328 -0.19513

However, when I use exactly the same input files for vasp 5.2.11 I got both sections have the same values like this:
96 96 96
0.00155 0.00505 0.02020 0.05534 0.10970 0.17155 0.22380 0.25241 0.25407 0.23668
0.21171 0.18559 0.15894 0.13393 0.11106 0.09020 0.07154 0.05533 0.04167 0.03055
0.02193 0.01579 0.01214 0.01102 0.01254 0.01682 0.02401 0.03427 0.04774 0.06461
0.08507 0.10937 0.13764 0.16979 0.20552 0.24456 0.28725 0.33310 0.37864 0.42208
0.45165 0.44580 0.38970 0.29286 0.18676 0.10066 0.04410 0.01332 0.00384 0.01211

96 96 96
0.00155 0.00505 0.02020 0.05534 0.10970 0.17155 0.22380 0.25241 0.25407 0.23668
0.21171 0.18559 0.15894 0.13393 0.11106 0.09020 0.07154 0.05533 0.04167 0.03055
0.02193 0.01579 0.01214 0.01102 0.01254 0.01682 0.02401 0.03427 0.04774 0.06461
0.08507 0.10937 0.13764 0.16979 0.20552 0.24456 0.28725 0.33310 0.37864 0.42208
0.45165 0.44580 0.38970 0.29286 0.18676 0.10066 0.04410 0.01332 0.00384 0.01211

So, we can see clearly that something weird..
If you have suggestion or comment how to set INCAR in vasp5.2 or whether this is a bug in vasp5, please give me advice. Thanks a lot!

superyoyo · #2 Post by **superyoyo** » Wed Jan 26, 2011 3:14 am

Well. It has been 3 weeks and no even a comment from admin...

Anyone please shed me some light. Thanks a lot!

#3 Post by **admin** » Mon Jan 31, 2011 1:33 pm

there has been a bug in pardens which we fixed just a few days ago.
please have a look at the upcoming mail from vaspm3

superyoyo · #4 Post by **superyoyo** » Tue Feb 01, 2011 3:43 am

Thanks. I tested and it works!

daniele · #5 Post by **daniele** » Tue Apr 12, 2011 9:50 pm

Dear all,

Could someone post the bugfix here please?

many thanks!!

#6 Post by **admin** » Mon Apr 18, 2011 1:58 pm

please ask the head of your vasp group to download the latest version of vasp.5.2.11

ynwu · #7 Post by **ynwu** » Tue May 03, 2011 8:59 pm

I have the same problem here. I asked my advisor to download the latest version from vasp portal, however, it does not seem to work. Any help? Thanks

bernstei · #8 Post by **bernstei** » Thu Jun 16, 2011 5:42 pm

We're also seeing this problem, but only for hybrid functionals. This is with the latest 5.2.11 I could find, dated Jan 18 2011 on the ftp site. The web portal version claims to be older (Nov 2010). Is there a newer version I'm missing? Or is it just still broken for hybrid functionals (I think it's because they set ISYM=3)?