Dear esmuigors
esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:
Should I only take the atoms labelled by "T" if the lattice is tetragonal, and which ones are to be taken in case of an orthorombic one? Or does "T"'and "F" stand just for "TRUE"'and "FALSE"?
You are correct T and F stand for 'TRUE' and 'FALSE'.
esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:
I am actually talking about the standard runPcry23 script. Perhaps it should not be like that? Or should I modify this script?
That script already contain the few line of codes I suggested you, if not feel free to modify it and add those lines.
esmuigors said in Unexpectedly cannot get the geometry after optimization: KEYWORD EXTPRT NOT ALLOWED:
Actually, I have now tried using only the "T"-labeled atoms and got this error:
ERROR **** geometry **** FORMAT ERROR IN INPUT DECK
I checked the input on top of the CS2_B1WC.pob_tzvp_rev2_gamma_onlyT.out file it seems like you are defining six atoms in the asymmetric unit, but only two atomic positions are specified in the input.
CRYSTAL 0 0 0 64 6.34350113 5.54788046 9.71085545 6. ! Definitions of the number of atoms in the asymmetric unit 6 0.000000000000e+00 0.000000000000e+00 -5.000000000000e-01 16 2.303037287581e-17 3.119080311720e-01 1.207617820468e-01 ATOMSYMM ...The number of atoms in the asymmetric unit and the position specified should always match.
I hope this helps you,
Best,