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https://github.com/cp2k/cp2k.git
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58 lines
2.6 KiB
Text
58 lines
2.6 KiB
Text
&GLOBAL
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PROJECT c_27_TiO2
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RUN_TYPE ENERGY
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&QS
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METHOD PM6
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&SE
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&END SE
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&END QS
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&SCF
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MAX_SCF 0
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&END SCF
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&END DFT
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&SUBSYS
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&CELL
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#TiO_2 (Brookite) & Pbca (#61, D^{15}_{2h}) & C21 & oP24 & Strukturbericht II, 14
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A 9.16000000 0.00000000 0.00000000
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B 0.00000000 5.43000000 0.00000000
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C 0.00000000 0.00000000 5.13000000
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&END CELL
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&COORD
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SCALED
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Ti 0.12000000 0.11000000 -0.12000000 1.09920000 0.59730000 -0.61560000
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Ti 0.62000000 0.39000000 0.12000000 5.67920000 2.11770000 0.61560000
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Ti -0.12000000 0.61000000 0.62000000 -1.09920000 3.31230000 3.18060000
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Ti 0.38000000 -0.11000000 0.38000000 3.48080000 -0.59730000 1.94940000
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Ti -0.12000000 -0.11000000 0.12000000 -1.09920000 -0.59730000 0.61560000
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Ti 0.38000000 0.61000000 -0.12000000 3.48080000 3.31230000 -0.61560000
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Ti 0.12000000 0.39000000 0.38000000 1.09920000 2.11770000 1.94940000
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Ti 0.62000000 0.11000000 0.62000000 5.67920000 0.59730000 3.18060000
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O 0.01000000 0.15000000 0.18000000 0.09160000 0.81450000 0.92340000
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O 0.51000000 0.35000000 -0.18000000 4.67160000 1.90050000 -0.92340000
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O -0.01000000 0.65000000 0.32000000 -0.09160000 3.52950000 1.64160000
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O 0.49000000 -0.15000000 0.68000000 4.48840000 -0.81450000 3.48840000
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O -0.01000000 -0.15000000 -0.18000000 -0.09160000 -0.81450000 -0.92340000
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O 0.49000000 0.65000000 0.18000000 4.48840000 3.52950000 0.92340000
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O 0.01000000 0.35000000 0.68000000 0.09160000 1.90050000 3.48840000
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O 0.51000000 0.15000000 0.32000000 4.67160000 0.81450000 1.64160000
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O 0.23000000 0.10000000 -0.46000000 2.10680000 0.54300000 -2.35980000
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O 0.73000000 0.40000000 0.46000000 6.68680000 2.17200000 2.35980000
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O -0.23000000 0.60000000 0.96000000 -2.10680000 3.25800000 4.92480000
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O 0.27000000 -0.10000000 0.04000000 2.47320000 -0.54300000 0.20520000
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O -0.23000000 -0.10000000 0.46000000 -2.10680000 -0.54300000 2.35980000
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O 0.27000000 0.60000000 -0.46000000 2.47320000 3.25800000 -2.35980000
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O 0.23000000 0.40000000 0.04000000 2.10680000 2.17200000 0.20520000
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O 0.73000000 0.10000000 0.96000000 6.68680000 0.54300000 4.92480000
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&END COORD
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&PRINT
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&SYMMETRY
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CHECK_SYMMETRY mmm
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&END SYMMETRY
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&END PRINT
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&END SUBSYS
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&END FORCE_EVAL
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