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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 | |
| + EXCD = 0._q | |
| + EXCDD = 0._q | |
| + RETURN | |
| + ENDIF | |
| + | |
| DTMP(1)=D | |
| SIGMATMP(1)=DD*DD | |
| SIGMAZERO(1)=0._q |
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