1title C6 2 3start C6 4 5memory global 56 mb stack 36 mb heap 20 mb 6 7geometry units angstrom 8C 6.5506172 5.2963788 5.2908035 9C 6.0612667 6.5231665 5.2920195 10C 4.8168120 6.0730312 5.2908666 11C 3.9956507 5.0359221 5.2921372 12C 5.0264072 4.2093395 5.2909275 13C 6.3304175 3.9927847 5.2920632 14end 15 16 17PSPW 18 PSP_GENERATOR 19 pseudopotential_filename: C.psp 20 element: C 21 charge: 6.0 22 mass_number: 12.0 23 solver_type: pauli 24 pseudopotential_type: hamann 25 exchange_type: dirac 26 correlation_type: vosko 27 atomic_filling: 1 2 28 1 s 2.0 29 2 s 2.0 30 2 p 2.0 31 cutoff: 3 32 s 0.8 33 p 0.85 34 d 0.85 35 END 36 37 SIMULATION_CELL 38 cell_name: small 39 boundry_conditions: periodic 40 lattice_vectors: 41 20.0 0.0 0.0 42 0.0 20.0 0.0 43 0.0 0.0 20.0 44 ngrid: 32 32 32 45 END 46 47 PSP_FORMATTER 48 cell_name: small 49 psp_filename: C.psp 50 formatted_filename: C.vpp 51 locp: 0 52 END 53 54 WAVEFUNCTION_INITIALIZER 55 restricted 56 up_filling: 12 57 0 0 0 0 58 1 0 0 -1 59 0 1 0 -1 60 0 0 1 -2 61 1 0 0 +1 62 0 1 0 +1 63 0 0 1 +1 64 1 1 0 -2 65 1 0 1 -1 66 0 1 1 -1 67 1 1 0 +1 68 1 0 1 +2 69 wavefunction_filename: c6.small.00.elc 70 cell_name: small 71 END 72END 73task psp_generator pspw 74task psp_formatter pspw 75task wavefunction_initializer pspw 76PSPW 77 STEEPEST_DESCENT 78 cell_name: small 79 formatted_filename: C.vpp 80 input_wavefunction_filename: c6.small.00.elc 81 output_wavefunction_filename: C6.movecs 82 fake_mass: 400000.0d0 83 time_step: 51.8d0 84 loop: 10 10 85 tolerances: 1.0d-9 1.0d-9 1.0d-4 86 energy_cutoff: 21.0d0 87 wavefunction_cutoff: 21.0d0 88 exchange_correlation: vosko 89 END 90END 91task steepest_descent pspw 92 93 94PSPW 95 CONJUGATE_GRADIENT 96 cell_name: small 97 formatted_filename: C.vpp 98 input_wavefunction_filename: C6.movecs 99 output_wavefunction_filename: C6.movecs 100 fake_mass: 400000.0d0 101 time_step: 51.8d0 102 loop: 5 10 103 tolerances: 1.0d-9 1.0d-9 1.0d-4 104 energy_cutoff: 21.0d0 105 wavefunction_cutoff: 21.0d0 106 exchange_correlation: vosko 107 END 108END 109#task rtdbprint 110task pspw conjugate_gradient 111driver 112 xyz C6.xyz 113end 114task pspw optimize 115task pspw freq 116 117PSPW 118 STEEPEST_DESCENT 119 cell_name: small 120 geometry_optimize 121 formatted_filename: C.vpp 122 input_wavefunction_filename: C6.movecs 123 output_wavefunction_filename: C6.movecs 124 fake_mass: 400000.0d0 125 time_step: 10.8d0 126 loop: 10 10 127 tolerances: 1.0d-9 1.0d-9 1.0d-4 128 energy_cutoff: 21.0d0 129 wavefunction_cutoff: 21.0d0 130 exchange_correlation: vosko 131 END 132END 133 task steepest_descent pspw 134