mirror of https://github.com/abinit/abinit.git
64 lines
2.6 KiB
Plaintext
64 lines
2.6 KiB
Plaintext
#SLAB ending TiO2 double layer
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# N=9
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# paralelectric configuration
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#Supercell and atoms
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acell 4.0 4.0 28.0 Angstrom
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xcart 0.0000000000E+00 0.0000000000E+00 -4.2633349730E+00
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3.7794522658E+00 3.7794522658E+00 -3.2803418097E+00
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0.0000000000E+00 3.7794522658E+00 -3.6627278067E+00
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3.7794522658E+00 0.0000000000E+00 6.5250113947E-01
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0.0000000000E+00 3.7794522658E+00 -1.0555036964E-01
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3.7794522658E+00 3.7794522658E+00 3.2682166278E-01
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0.0000000000E+00 0.0000000000E+00 3.9815918094E+00
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3.7794522658E+00 3.7794522658E+00 4.0167907030E+00
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3.7794522658E+00 0.0000000000E+00 7.7541444349E+00
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0.0000000000E+00 3.7794522658E+00 7.6664087705E+00
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3.7794522658E+00 3.7794522658E+00 7.7182324796E+00
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0.0000000000E+00 0.0000000000E+00 1.1412913350E+01
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3.7794522658E+00 3.7794522658E+00 1.1416615533E+01
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3.7794522658E+00 0.0000000000E+00 1.5117809063E+01
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0.0000000000E+00 3.7794522658E+00 1.5117809063E+01
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3.7794522658E+00 3.7794522658E+00 1.5117809063E+01
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0.0000000000E+00 0.0000000000E+00 1.8822704777E+01
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3.7794522658E+00 3.7794522658E+00 1.8819002593E+01
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3.7794522658E+00 0.0000000000E+00 2.2481473692E+01
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0.0000000000E+00 3.7794522658E+00 2.2569209355E+01
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3.7794522658E+00 3.7794522658E+00 2.2517385647E+01
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0.0000000000E+00 0.0000000000E+00 2.6254026317E+01
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3.7794522658E+00 3.7794522658E+00 2.6218827423E+01
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3.7794522658E+00 0.0000000000E+00 2.9583116986E+01
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0.0000000000E+00 3.7794522658E+00 3.0341168496E+01
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3.7794522658E+00 3.7794522658E+00 2.9908796464E+01
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0.0000000000E+00 0.0000000000E+00 3.4498953099E+01
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3.7794522658E+00 3.7794522658E+00 3.3515959935E+01
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0.0000000000E+00 3.7794522658E+00 3.3898345933E+01
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ntypat 3
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znucl 56 22 8
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typat 3 3 2 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3 2 1 3 3 3 2 3 3 2
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natom 29
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nband 120
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#electronic structure
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ecut 15.0
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pawecutdg 30.0
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nstep 100
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ngkpt 4 4 1
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kptopt 1
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tolwfr 1.0d-22
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iscf 3
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diemix 0.6
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occopt 7
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tsmear 0.04
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prtden 0
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paral_kgb 1
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npkpt 4
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npband 6
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npfft 1
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