Dear Axel,
Can you please have a look at the attachment which shows the CE of a hcp system. The fit.out is also attached. Now, when I used checkrelax, this is what I got…
0.0004 1/str_relax.out
0.0297 52/str_relax.out
0.0322 62/str_relax.out
0.0369 49/str_relax.out
0.0389 201/str_relax.out
0.0396 4/str_relax.out
0.0469 262/str_relax.out
0.0488 20/str_relax.out
0.0512 12/str_relax.out
0.0623 51/str_relax.out
0.0644 44/str_relax.out
0.0685 60/str_relax.out
0.0707 9/str_relax.out
0.0731 258/str_relax.out
0.0744 24/str_relax.out
0.0755 6/str_relax.out
0.0761 50/str_relax.out
0.0794 135/str_relax.out
0.0827 158/str_relax.out
0.0835 57/str_relax.out
0.0893 41/str_relax.out
0.0898 48/str_relax.out
0.0910 209/str_relax.out
0.0913 2/str_relax.out
0.0951 56/str_relax.out
0.0956 3/str_relax.out
0.0957 156/str_relax.out
0.0983 55/str_relax.out
0.0985 54/str_relax.out
0.1009 10/str_relax.out
0.1029 144/str_relax.out
0.1054 252/str_relax.out
0.1070 46/str_relax.out
0.1080 39/str_relax.out
0.1080 47/str_relax.out
0.1086 53/str_relax.out
0.1097 5/str_relax.out
0.1141 104/str_relax.out
0.1141 7/str_relax.out
0.1147 0/str_relax.out
0.1191 251/str_relax.out
0.1219 161/str_relax.out
0.1269 199/str_relax.out
0.1320 136/str_relax.out
0.1333 250/str_relax.out
0.1434 176/str_relax.out
0.1456 40/str_relax.out
0.1993 16/str_relax.out
0.2317 138/str_relax.out
0.5217 8/str_relax.out
0.5448 43/str_relax.out
0.6190 42/str_relax.out
Th ‘0’ structure has a strain (factor or coefficient, whatever we may say !!) of 0.1147…I have used structures which have strain ‘factors’ below 0.1 except 0…which has to be used ? Am I correct…
The maps.log shows a CV score of 0.0160831. There are no ground states predicted which seems to be correct.
Can you please comment on the ‘known gs’ line. Is the CE ok?
Thank you
Suddhasattwa