ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Mar31-2021 13:12:13 Tantalum (TZP, 4d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 1389.675999999999 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1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Ta ADF 2019 Mar31-2021 13:12:11 1 1 Tantalum TZP 4d t21.O ADF 2019 Mar31-2021 13:12:12 1 1 Oxygen TZP 1s 1 1 -9.01671096 0.00065744 0.00100000 T 0.00023383 0.00066667 T 0.00065744 0.00023383 0.00033688 0.01000000 T 0.00012943 0.00666667 T Cartesian 1389.675999999999 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