tkotani/O2Basistest
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Basis set tests for O2 molecule in supercell. commit 3824426011c2e9c2f8ec2c4d913c0a17af729405 in a branch TestNewCtrlgen ctrlgen.py generates ctrl.o2 from ctrls.o2. Then ctrl.o2 are copied to CASE2_pwemax2. Take diff of ctrl.o2 and CASE2_pwemax2/ctrl.o2. 1. In CASE2_pwemax2/, I did tcsh ctrl.o2, which is to determine optimmum distance. save.o2 is the final results. 2. I did similar calculations with different pwemax, (and also a little difference in addition). 3.In CASE4_pwemax=0, I only did calculation with dis=0 ggg_o2: distance vs. total energy ggg_o2_pwemax: 1/pwemax**3 v.s. total energy
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( obsolete)O2 molecule test calculations. mag mom=2(ground state) VWN by commit 3824426
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