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/ vasp6.4.2_xclib_grad.F.patch
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March 7, 2024 15:44
VASP 6.4.2 - quickfix for negative values caused by vacuum region
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| --- xclib_grad.F | |
| +++ xclib_grad.F | |
| @@ -335,6 +335,15 @@ | |
| #ifdef USELIBXC | |
| ELSE IF (LEXCH==99) THEN | |
| +! fix negative values caused by vacuum region | |
| +! see: https://www.vasp.at/forum/viewtopic.php?p=25830#p25830 | |
| + IF (D<=0) THEN | |
| + EXC = 0._q |