we are currently trying to convert a pseudopotential/ECP from its gaussian representation to the CASINO x_pp.data format, using the ptm utility.
E.g. using the Ti Small Core DF AREP from the CASINO pseudopotential library in Gaussian98 format, we created the following input for ptm:
Code: Select all
Ti Small Core DF AREP (Trail & Needs)
22.0 10.0
3
8 8 8
Vs - Vd
1.90199524 -1486.27686726 0
3.17280244 1504.05739312 0
7.28185273 -346.63236251 1
1.60782556 297.60206194 1
31.70876802 49.03030057 1
2.57136209 1363.17044217 2
15.10326471 173.13661454 2
10.51280239 408.87838151 2
Vp - Vd
4.79017059 770.58828172 0
16.39428027 -760.06500844 0
2.73641831 4131.47101858 1
1.26533109 -2.86068712 1
2.75566672 -4128.61033146 1
13.54811035 -4681.55429918 2
3.18165696 -216.64417046 2
7.38011991 -3871.27097394 2
Vd
22.29649672 10.00000000 -1
6.07562013 -72305.15340277 0
7.08549167 72279.39956641 0
1.85317121 -5.38004642 1
11.48488557 228.34501358 1
6.58565089 72347.84359974 2
10.79509368 -36.31015055 2
4.36759114 524.90430538 2
However, when performing a VMC-HF calculation for the single Ti atom we do not obtain the correct energy (for one thing, our casino VMC energy is positive and thus differs markedly from the CRYSTAL09 result with the same ECP).
Where is the error in our procedure?
Thanks in advance,
kind regards
Eike
Edit: We checked of course with the provided ti_pp.data from the pseudopotential library, which gives the correct VMC energy with our input. Also we tried several "rearrangements" in our input file to ptm etc.