spin density problem (vasp5.2.xx)
Posted: 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!
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!