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Regtest stabilized (#3885)

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Juerg Hutter 2025-01-23 11:03:19 +01:00 • committed by GitHub
parent abdbd495f7
commit bb39bbc44b
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1 changed files with 4 additions and 2 deletions
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6
tests/xTB/regtest-gfn0/ch2o_eper.inp
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@ -7,7 +7,9 @@
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
DX 0.0001
DX 0.001
EPS_NO_ERROR_CHECK 1.E-4
MAX_RELATIVE_ERROR 0.30
STOP_ON_MISMATCH T
&END DEBUG
@ -35,7 +37,7 @@
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
ABC 6.0 6.0 6.0
&END CELL
&COORD
O 0.051368 0.000000 0.000000