Dear all, this is a "feature request" for the CrystalReader of jmol. When doing optimizations employing external pressure with CRYSTAL, the output contains some additional lines starting with the string "TOTAL ENERGY" which jmol can not cope with at the moment:
TOTAL ENERGY CORRECTED: EXTERNAL STRESS CONTRIBUTION = 0.944E+00
TOTAL ENERGY(DFT)(AU)( 27) -1.2874392471314E+04 DE (AU) -5.323E-04
jmol does this ATM in src/org/jmol/adapter/readers/xtal/CrystalReader.java
line 239:
if (line.startsWith(" TOTAL ENERGY")) {
readEnergy();
rd();
if (line.startsWith(" ********"))
discardLinesUntilContains("SYMMETRY ALLOWED");
else if (line.startsWith(" TTTTTTTT"))
discardLinesUntilContains2("PREDICTED ENERGY CHANGE", "HHHHHHH");
return true;
}
This will crash if the first of the above lines is present in addition to the
second as most likely readEnergy can not parse the "EXTERNAL STRESS" stuff.
I am completely illiterate when it comes to java and even fail to build jmol
from the src using ant on Debian Jessie, so unfortunately I can not provide the
required 2-line fix to simply skip all the "EXTERNAL STRESS" lines in this case.
regards
Georg
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