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Temperature range read incorrectly #1158

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lmseidler opened this issue Jan 14, 2025 · 0 comments
Open

Temperature range read incorrectly #1158

lmseidler opened this issue Jan 14, 2025 · 0 comments
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@lmseidler
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Describe the bug
xtb doesn't read the xcontrol file correctly for long temperature ranges.

To Reproduce

  1. use xtb 6.7+
  2. use temperature range as defined in xcontrol file (rrho-xcontrol-inp)
  3. check output and see that temperatures are missing and the wrong temperature is selected for G(T) at the end of the output

Expected behaviour
Use all temperatures in the range correctly, select G(T) temperature correctly.

Additional context
rrho-xcontrol-inp:

$thermo
    temp=208.15,213.15,218.15,223.15,228.15,233.15,238.15,243.15,248.15,253.15,258.15,263.15,268.15,273.15,278.15,283.15,288.15,293.15,298.15,303.15,308.15,313.15,318.15,323.15,328.15,333.15,233.15
    sthr=0.0
    imagthr=-100.0
$symmetry
     maxat=1000
$gbsa
  gbsagrid=tight
$end

xtb_rrho.coord:

$coord
-0.0628105814646041 1.5106362358043985 -0.9593088794531854 C
-2.354869332377782 -0.24233431658486576 -1.3074900119451132 C
2.4299711428840998 0.018104543443717005 -1.2271554116584233 C
-0.17346980699296408 2.6334405941926238 1.4563503392828372 O
2.7076858487270274 -1.7743614720505023 0.727934352109162 O
-2.5831009424410443 -1.8740730305531696 0.776468593724522 O
-1.0220659280002173 -2.833375665595346 0.8935960853289404 H
-1.236651719319967 1.549002567896241 2.4847329669303573 H
2.7899396108361136 -0.8436034082699551 2.297214936487658 H
-0.09241995765100812 3.021303663428224 -2.3740026451808425 H
-4.093335898682154 0.8723742929433964 -1.356439778635186 H
-2.181365961959104 -1.2936439039641534 -3.086451105730872 H
4.021166508863483 1.3455055250745043 -1.2203750654385679 H
2.4442592198223094 -1.0354760430938268 -3.000306323641176 H
$end

Call: xtb xtb_rrho.coord --gfn2 --bhess vtight --chrg 0 --enso --norestart -I rrho-xcontrol-inp --parallel 4 --alpb acetonitrile --verbose

@lmseidler lmseidler added the unconfirmed This report has not yet been confirmed by the developers label Jan 14, 2025
@Albkat Albkat assigned lmseidler and Albkat and unassigned lmseidler Jan 14, 2025
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