Dear all
when I calculate the supercell with 32 atoms, the OUTCAR is found to have the under warning and the work is turn off automatically and do not continue.
WARNING: PSMAXN for non-local potential too small
PSMAXN should be > 14.4904333269122 NTYP= 1
what is the parameter PSMAXN and NTYPE ?
Thanks for your answer in advance!
about PSMAXN for supercell calculation
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xffan
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about PSMAXN for supercell calculation
Last edited by xffan on Wed May 02, 2007 8:34 am, edited 1 time in total.
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admin
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about PSMAXN for supercell calculation
PSMAXN (the cutoff for the projection operators) is read form POTCAR. NTYP=1 is the forst of the potentials read from POTCAR.
The warning means that PSMAXN is too small for the required cutoff energy (ENMAX) the first of the atoms given in POTCAR.
please either use a harder potential or decrease ENMAX
The warning means that PSMAXN is too small for the required cutoff energy (ENMAX) the first of the atoms given in POTCAR.
please either use a harder potential or decrease ENMAX
Last edited by admin on Wed May 02, 2007 11:40 am, edited 1 time in total.