1echo 2title SiC2-MD 3 4start SiC2-MD 5 6memory global 12 mb stack 12 mb heap 15 mb 7 8set nwpw:cutoff_boot_psi .false. 9 10geometry units au noautosym 11Si 0.000000000 2.00000000 0.00000000 mass 28.0 12C 1.2400000000 0.00000000 0.00000000 13C -1.2400000000 0.00000000 0.00000000 14end 15 16 17 18PSPW 19 #******* Generate a Pseudopotential for Carbon ********************** 20 PSP_GENERATOR 21 pseudopotential_filename: C.psp # C.psp is the name of the datafile 22 # generated 23 24 element: C # label used for the carbon atom 25 charge: 6.0 # nuclear charge of carbon atom 26 mass_number: 12.0 # mass (a.u.) of carbon atom 27 solver_type: pauli # Pauli or Schrodinger op 28 pseudopotential_type: hamann # Hamann and Troullier-Martins options 29 # available 30 31 atomic_filling: 1 2 # Ncore and Nvalence states 32 1 s 2.0 # core state 1s^2 33 2 s 2.0 # valence state 2s^2 34 2 p 2.0 # valence state 2p^2 35 cutoff: 3 # number of cutoff values 36 s 0.80 # cutoff value for Vs 37 p 0.85 # cutoff value for Vp 38 d 0.85 # cutoff value for Vd 39 END 40 41 #******* Generate a Pseudopotential for Silicon ********************** 42 PSP_GENERATOR 43 pseudopotential_filename: Si.psp # Si.psp is the name of the datafile 44 # generated 45 46 element: Si # label used for the carbon atom 47 charge: 14.0 # nuclear charge of carbon atom 48 mass_number: 28.0 # mass (a.u.) of carbon atom 49 solver_type: pauli # Pauli or Schrodinger op 50 pseudopotential_type: hamann # Hamann and Troullier-Martins options 51 52 atomic_filling: 3 2 # Ncore and Nvalence states 53 1 s 2.0 # core state 1s^2 54 2 s 2.0 # coren state 2s^2 55 2 p 6.0 # coren state 2p^2 56 3 s 2.0 # valence state 3s^2 57 3 p 2.0 # valence state 3p^2 58 END 59 60 ANALYSIS 61 psp_filename: C.psp 62 psp_filename: Si.psp 63 END 64 65 #**** define a simulation cell ***** 66 SIMULATION_CELL 67 cell_name: small 68 boundry_conditions: periodic 69 lattice_vectors: 70 20.0 0.0 0.0 71 0.0 20.0 0.0 72 0.0 0.0 20.0 73 ngrid: 24 24 24 74 END 75END 76 77PSPW 78 #******* Generate a Formmatted pseudopotential for carbon ***** 79 PSP_FORMATTER 80 cell_name: small 81 psp_filename: C.psp 82 formatted_filename: C.vpp 83 locp: 0 84 END 85END 86task pspw psp_formatter 87 88PSPW 89 #******* Generate a Formmatted pseudopotential for silicon***** 90 PSP_FORMATTER 91 cell_name: small 92 psp_filename: Si.psp 93 formatted_filename: Si.vpp 94 END 95END 96task pspw psp_formatter 97 98PSPW 99 #******* Generate a initial wavefunction based on planewaves **** 100 WAVEFUNCTION_INITIALIZER 101 restricted 102 wavefunction_filename: sic2.00.elc 103 cell_name: small 104 up_filling: 6 105 0 0 0 0 106 0 1 0 -1 107 1 -1 0 -1 108 1 1 1 -1 109 1 -1 -1 +1 110 0 2 0 -1 111 END 112END 113task pspw wavefunction_initializer 114 115PSPW 116 #***** optimize the wavefunctions ******** 117 STEEPEST_DESCENT 118 cell_name: small 119 formatted_filename: C.vpp 120 formatted_filename: Si.vpp 121 input_wavefunction_filename: sic2.00.elc 122 output_wavefunction_filename: sic2.00.elc 123 fake_mass: 400000.0d0 124 time_step: 51.8d0 125 loop: 10 10 126 tolerances: 1.0d-9 1.0d-9 1.0d-4 127 energy_cutoff: 21.0d0 128 wavefunction_cutoff: 21.0d0 129 Mulliken 130 END 131 cpmd_properties 132END 133task pspw steepest_descent 134 135#***** Setup conjugate gradient code **** 136PSPW 137 CONJUGATE_GRADIENT 138 cell_name: small 139 formatted_filename: C.vpp 140 formatted_filename: Si.vpp 141 input_wavefunction_filename: sic2.00.elc 142 output_wavefunction_filename: sic2.00.elc 143 loop: 25 100 144 Mulliken 145 tolerances: 1.0d-12 1.0d-9 1.0d-4 146 END 147END 148task pspw energy 149task pspw steepest_descent 150 151 152#******* Generate a initial wavefunction based on planewaves **** 153PSPW 154 V_WAVEFUNCTION_INITIALIZER 155 restricted 156 up_filling: 6 157 v_wavefunction_filename: sic2.00.velc 158 cell_name: small 159 END 160END 161TASK PSPW v_wavefunction_initializer 162 163 164 165PSPW 166 #***** optimize the wavefunctions and ion positions ******** 167 Car-Parrinello 168 cell_name: small 169 formatted_filename: C.vpp 170 formatted_filename: Si.vpp 171 input_wavefunction_filename: sic2.00.elc 172 output_wavefunction_filename: sic2.01.elc 173 input_v_wavefunction_filename: sic2.00.velc 174 output_v_wavefunction_filename: sic2.01.velc 175 fake_mass: 500.0d0 176 time_step: 5.0d0 177 loop: 10 10 178 scaling: 1.0d0 1.0d0 179 energy_cutoff: 21.0d0 180 wavefunction_cutoff: 21.0d0 181 xyz_filename: sic2.energy.xyz 182 Mulliken 183 omotion_filename: sic2.energy.omov 184 END 185END 186task pspw Car-Parrinello 187 188 189geometry units au noautosym 190Si 0.000000000 2.00000000 0.00000000 mass 28.0 191C 1.2400000000 0.00000000 0.00000000 192C -1.2400000000 0.00000000 0.00000000 193end 194 195PSPW 196 #***** optimize the wavefunctions and ion positions ******** 197 Car-Parrinello 198 cell_name: small 199 formatted_filename: C.vpp 200 formatted_filename: Si.vpp 201 input_wavefunction_filename: sic2.00.elc 202 output_wavefunction_filename: sic2.01.elc 203 input_v_wavefunction_filename: sic2.00.velc 204 output_v_wavefunction_filename: sic2.01.velc 205 fake_mass: 500.0d0 206 time_step: 5.0d0 207 loop: 10 10 208 scaling: 1.0d0 1.0d0 209 energy_cutoff: 21.0d0 210 wavefunction_cutoff: 21.0d0 211 xyz_filename: sic2.hoover.xyz 212 Mulliken 213 Nose-Hoover: 214 #Nose-Hoover: 100.0 298.15 100.0 298.15 215 omotion_filename: sic2.hoover.omov 216 END 217END 218task pspw Car-Parrinello 219 220 221########################################### 222######## testing constraints ############## 223########################################### 224 225### fixed atom contraints ### 226set geometry:actlist 1 3 227task pspw Car-Parrinello 228 229set geometry:actlist 1:3 #release fixed atom constraint 230 231 232### shake contraints ### 233set nwpw:shake_constraint "1 2 L 2.60000" 234task pspw Car-Parrinello 235 236set nwpw:shake_constraint "1 2 L 3.00000" 237task pspw Car-Parrinello 238 239