spin density problem (vasp5.2.xx)
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spin density problem (vasp5.2.xx)
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!
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!
Last edited by superyoyo on Fri Jan 07, 2011 4:49 am, edited 1 time in total.
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spin density problem (vasp5.2.xx)
Well. It has been 3 weeks and no even a comment from admin...
Anyone please shed me some light. Thanks a lot!
Anyone please shed me some light. Thanks a lot!
Last edited by superyoyo on Wed Jan 26, 2011 3:14 am, edited 1 time in total.
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- Administrator
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spin density problem (vasp5.2.xx)
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
please have a look at the upcoming mail from vaspm3
Last edited by admin on Mon Jan 31, 2011 1:33 pm, edited 1 time in total.
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- Jr. Member
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spin density problem (vasp5.2.xx)
Thanks. I tested and it works!
Last edited by superyoyo on Tue Feb 01, 2011 3:43 am, edited 1 time in total.
spin density problem (vasp5.2.xx)
Dear all,
Could someone post the bugfix here please?
many thanks!!
Could someone post the bugfix here please?
many thanks!!
Last edited by daniele on Tue Apr 12, 2011 9:50 pm, edited 1 time in total.
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spin density problem (vasp5.2.xx)
please ask the head of your vasp group to download the latest version of vasp.5.2.11
Last edited by admin on Mon Apr 18, 2011 1:58 pm, edited 1 time in total.
spin density problem (vasp5.2.xx)
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
Last edited by ynwu on Tue May 03, 2011 8:59 pm, edited 1 time in total.
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- Newbie
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spin density problem (vasp5.2.xx)
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)?
Last edited by bernstei on Thu Jun 16, 2011 5:42 pm, edited 1 time in total.