1 RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input si-vbc-lda-2.in 2 3 Program CP v.6.5 starts on 24Apr2020 at 20:26:41 4 5 This program is part of the open-source Quantum ESPRESSO suite 6 for quantum simulation of materials; please cite 7 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 8 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 9 URL http://www.quantum-espresso.org", 10 in publications or presentations arising from this work. More details at 11 http://www.quantum-espresso.org/quote 12 13 Parallel version (MPI), running on 1 processors 14 15 MPI processes distributed on 1 nodes 16 Fft bands division: nmany = 1 17 Reading input from si-vbc-lda-2.in 18 19 Job Title: Silicon vbc 20 21 22 Atomic Pseudopotentials Parameters 23 ---------------------------------- 24 25 Reading pseudopotential for specie # 1 from file : 26 /home/giannozz/q-e-pseudolib/test-suite/..//pseudo/Si.pz-vbc.UPF 27 file type is UPF v.2 28 29 30 Main Simulation Parameters (from input) 31 --------------------------------------- 32 Restart Mode = 1 restart 33 Number of MD Steps = 50 34 Print out every 50 MD Steps 35 Reads from unit = 50 36 Writes to unit = 50 37 MD Simulation time step = 12.00 38 Electronic fictitious mass (emass) = 800.00 39 emass cut-off = 2.00 40 41 Simulation Cell Parameters (from input) 42 external pressure = 0.00 [KBar] 43 wmass (calculated) = 31117.79 [AU] 44 ibrav = 14 45 alat = 10.60000000 46 a1 = 10.60000000 0.00000000 0.00000000 47 a2 = 0.00000000 10.60000000 0.00000000 48 a3 = 0.00000000 0.00000000 10.60000000 49 50 b1 = 0.09433962 0.00000000 0.00000000 51 b2 = 0.00000000 0.09433962 0.00000000 52 b3 = 0.00000000 0.00000000 0.09433962 53 omega = 1191.01600000 54 55 Energy Cut-offs 56 --------------- 57 Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry 58 Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5 59 modified kinetic energy functional, with parameters: 60 ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00 61 NOTA BENE: refg, mmx = 0.050000 1536 62 Eigenvalues calculated without the kinetic term contribution 63 Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30 64 verlet algorithm for electron dynamics 65 with friction frice = 0.1000 , grease = 1.0000 66 Electron dynamics : the temperature is not controlled 67 68 Electronic states 69 ----------------- 70 Number of Electrons= 32, of States = 16 71 Occupation numbers : 72 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 73 2.00 2.00 2.00 2.00 2.00 2.00 74 75 76 Exchange and correlations functionals 77 ------------------------------------- 78 Exchange-correlation= SLA PZ NOGX NOGC 79 ( 1 1 0 0 0 0 0) 80 81 82 Ions Simulation Parameters 83 -------------------------- 84 Ions are not allowed to move 85 Initial random displacement of ionic coordinates 86 specie amplitude 87 1 0.100000 88 Ionic position (from input) 89 sorted by specie, and converted to real a.u. coordinates 90 Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.) 91 0.000000 0.000000 0.000000 92 0.000000 5.300000 5.300000 93 5.300000 0.000000 5.300000 94 5.300000 5.300000 0.000000 95 2.650000 2.650000 2.650000 96 2.650000 7.950000 7.950000 97 7.950000 2.650000 7.950000 98 7.950000 7.950000 2.650000 99 Ionic position will be re-read from restart file 100 101 102 Cell Dynamics Parameters (from STDIN) 103 ------------------------------------- 104 internal stress tensor calculated 105 Starting cell generated from CELLDM 106 Cell parameters will be re-read from restart file 107 Constant VOLUME Molecular dynamics 108 cell parameters are not allowed to move 109 110 Verbosity: iverbosity = 1 111 112 113 114 Simulation dimensions initialization 115 ------------------------------------ 116 117 unit vectors of full simulation cell 118 in real space: in reciprocal space (units 2pi/alat): 119 1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000 120 2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000 121 3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000 122 123 G-vector sticks info 124 -------------------- 125 sticks: dense smooth PW G-vecs: dense smooth PW 126 Sum 577 577 145 10395 10395 1309 127 128 129 Real Mesh 130 --------- 131 Global Dimensions Local Dimensions Processor Grid 132 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 133 27 27 27 27 27 27 1 1 1 134 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 135 Local number of cell to store the grid ( nrxx ) = 19683 136 Number of x-y planes for each processors: 137 | 27, 27 | 138 139 Smooth Real Mesh 140 ---------------- 141 Global Dimensions Local Dimensions Processor Grid 142 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 143 27 27 27 27 27 27 1 1 1 144 Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27 145 Local number of cell to store the grid ( nrxx ) = 19683 146 Number of x-y planes for each processors: 147 | 27, 27 | 148 149 Small Box Real Mesh 150 ------------------- 151 Global Dimensions Local Dimensions Processor Grid 152 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 153 12 12 12 12 12 12 1 1 1 154 Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12 155 Local number of cell to store the grid ( nrxx ) = 1728 156 157 unit vectors of box grid cell 158 in real space: in reciprocal space: 159 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 160 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 161 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 162 163 Reciprocal Space Mesh 164 --------------------- 165 Large Mesh 166 Global(ngm_g) MinLocal MaxLocal Average 167 5198 5198 5198 5198.00 168 Smooth Mesh 169 Global(ngms_g) MinLocal MaxLocal Average 170 5198 5198 5198 5198.00 171 Wave function Mesh 172 Global(ngw_g) MinLocal MaxLocal Average 173 655 655 655 655.00 174 175 Small box Mesh 176 ngb = 448 not distributed to processors 177 178 179 System geometry initialization 180 ------------------------------ 181 cell parameters read from restart file 182 ibrav = 14 cell parameters 183 184 185 cell at current step : h(t) 186 10.60000 0.00000 0.00000 187 0.00000 10.60000 0.00000 188 0.00000 0.00000 10.60000 189 190 cell at previous step : h(t-dt) 191 10.60000 0.00000 0.00000 192 0.00000 10.60000 0.00000 193 0.00000 0.00000 10.60000 194 195 196 unit vectors of box grid cell 197 in real space: in reciprocal space: 198 4.7111 0.0000 0.0000 1.0000 0.0000 0.0000 199 0.0000 4.7111 0.0000 0.0000 1.0000 0.0000 200 0.0000 0.0000 4.7111 0.0000 0.0000 1.0000 201 202 Matrix Multiplication Performances 203 ortho mmul, time for parallel driver = 0.00000 with 1 procs 204 205 Constraints matrixes will be distributed block like on 206 ortho sub-group = 1* 1 procs 207 208 209 210 Pseudopotentials initialization 211 ------------------------------- 212 213 214 Common initialization 215 216 Specie: 1 217 1 indv= 1 ang. mom= 0 218 2 indv= 2 ang. mom= 1 219 3 indv= 2 ang. mom= 1 220 4 indv= 2 ang. mom= 1 221 222 dion 223 0.7619 0.0000 224 0.0000 1.8417 225 226 Cell parameters from input file are used in electron mass preconditioning 227 init_tpiba2= 0.35135651 228 229 Short Legend and Physical Units in the Output 230 --------------------------------------------- 231 NFI [int] - step index 232 EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics 233 TEMPH [K] - Temperature of the fictitious cell dynamics 234 TEMP [K] - Ionic temperature 235 ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) 236 ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) 237 ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell 238 ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian 239 240 241 242 Randomization of SCALED ionic coordinates 243 Old Positions New Positions 244 0.000000 0.000000 0.000000 -0.000185 -0.004238 -0.003903 245 0.000000 0.500000 0.500000 -0.004267 0.504596 0.501988 246 0.500000 0.000000 0.500000 0.499161 -0.002517 0.499536 247 0.500000 0.500000 0.000000 0.503121 0.500029 0.004222 248 0.250000 0.250000 0.250000 0.247756 0.252197 0.252645 249 0.250000 0.750000 0.750000 0.245935 0.750297 0.747829 250 0.750000 0.250000 0.750000 0.748684 0.248164 0.754084 251 0.750000 0.750000 0.250000 0.752162 0.750485 0.249564 252 Electronic velocities set to zero 253 254 formf: eself= 63.83076 255 formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585 256 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 257 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 258 formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749 259 formf: vps(g=0)= -0.0082350 rhops(g=0)= -0.0030013 260 formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023 261 Delta V(G=0): 0.054021Ry, 1.469978eV 262 WARNING setting to ZERO ions, electrons and cell velocities without 263 setting to ZERO all velocities could generate meaningles trajectories 264 265 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 266 159 0.001503618285139 0.0 0.00 -31.140929355751 -31.140929355751 -31.140929355751 -31.139425737466 0.0000 0.0000 0.0000 0.0000 267 160 0.004924983220907 0.0 0.00 -31.146515527919 -31.146515527919 -31.146515527919 -31.141590544698 0.0000 0.0000 0.0000 0.0000 268 161 0.006681820666003 0.0 0.00 -31.151116617685 -31.151116617685 -31.151116617685 -31.144434797019 0.0000 0.0000 0.0000 0.0000 269 162 0.004921079218426 0.0 0.00 -31.151420851257 -31.151420851257 -31.151420851257 -31.146499772038 0.0000 0.0000 0.0000 0.0000 270 163 0.002203638938877 0.0 0.00 -31.149660351973 -31.149660351973 -31.149660351973 -31.147456713034 0.0000 0.0000 0.0000 0.0000 271 164 0.001130498089823 0.0 0.00 -31.149148049889 -31.149148049889 -31.149148049889 -31.148017551799 0.0000 0.0000 0.0000 0.0000 272 165 0.001604869000998 0.0 0.00 -31.150380950094 -31.150380950094 -31.150380950094 -31.148776081093 0.0000 0.0000 0.0000 0.0000 273 166 0.002047927981058 0.0 0.00 -31.151715803655 -31.151715803655 -31.151715803655 -31.149667875674 0.0000 0.0000 0.0000 0.0000 274 167 0.001691677135468 0.0 0.00 -31.152062743652 -31.152062743652 -31.152062743652 -31.150371066517 0.0000 0.0000 0.0000 0.0000 275 168 0.001027669324691 0.0 0.00 -31.151830549526 -31.151830549526 -31.151830549526 -31.150802880202 0.0000 0.0000 0.0000 0.0000 276 169 0.000697122075354 0.0 0.00 -31.151819021403 -31.151819021403 -31.151819021403 -31.151121899328 0.0000 0.0000 0.0000 0.0000 277 170 0.000708487968134 0.0 0.00 -31.152160854202 -31.152160854202 -31.152160854202 -31.151452366234 0.0000 0.0000 0.0000 0.0000 278 171 0.000710580653518 0.0 0.00 -31.152478846225 -31.152478846225 -31.152478846225 -31.151768265572 0.0000 0.0000 0.0000 0.0000 279 172 0.000554444904014 0.0 0.00 -31.152558215024 -31.152558215024 -31.152558215024 -31.152003770120 0.0000 0.0000 0.0000 0.0000 280 173 0.000374667424398 0.0 0.00 -31.152537719692 -31.152537719692 -31.152537719692 -31.152163052268 0.0000 0.0000 0.0000 0.0000 281 174 0.000301525924094 0.0 0.00 -31.152599070329 -31.152599070329 -31.152599070329 -31.152297544405 0.0000 0.0000 0.0000 0.0000 282 175 0.000300596470024 0.0 0.00 -31.152733230799 -31.152733230799 -31.152733230799 -31.152432634329 0.0000 0.0000 0.0000 0.0000 283 176 0.000278342788496 0.0 0.00 -31.152832181644 -31.152832181644 -31.152832181644 -31.152553838855 0.0000 0.0000 0.0000 0.0000 284 177 0.000216762601395 0.0 0.00 -31.152862490367 -31.152862490367 -31.152862490367 -31.152645727765 0.0000 0.0000 0.0000 0.0000 285 178 0.000162068420169 0.0 0.00 -31.152877333494 -31.152877333494 -31.152877333494 -31.152715265074 0.0000 0.0000 0.0000 0.0000 286 179 0.000140144464023 0.0 0.00 -31.152917584903 -31.152917584903 -31.152917584903 -31.152777440439 0.0000 0.0000 0.0000 0.0000 287 180 0.000131337518816 0.0 0.00 -31.152967250965 -31.152967250965 -31.152967250965 -31.152835913446 0.0000 0.0000 0.0000 0.0000 288 181 0.000111906597731 0.0 0.00 -31.152996664077 -31.152996664077 -31.152996664077 -31.152884757479 0.0000 0.0000 0.0000 0.0000 289 182 0.000084796631209 0.0 0.00 -31.153006080523 -31.153006080523 -31.153006080523 -31.152921283892 0.0000 0.0000 0.0000 0.0000 290 183 0.000065559526673 0.0 0.00 -31.153015480820 -31.153015480820 -31.153015480820 -31.152949921293 0.0000 0.0000 0.0000 0.0000 291 184 0.000057786943325 0.0 0.00 -31.153033423542 -31.153033423542 -31.153033423542 -31.152975636599 0.0000 0.0000 0.0000 0.0000 292 185 0.000052461280937 0.0 0.00 -31.153051344681 -31.153051344681 -31.153051344681 -31.152998883400 0.0000 0.0000 0.0000 0.0000 293 186 0.000043186819383 0.0 0.00 -31.153060918526 -31.153060918526 -31.153060918526 -31.153017731707 0.0000 0.0000 0.0000 0.0000 294 187 0.000032685999093 0.0 0.00 -31.153064621407 -31.153064621407 -31.153064621407 -31.153031935408 0.0000 0.0000 0.0000 0.0000 295 188 0.000025861520937 0.0 0.00 -31.153069178220 -31.153069178220 -31.153069178220 -31.153043316699 0.0000 0.0000 0.0000 0.0000 296 189 0.000022870652310 0.0 0.00 -31.153076314182 -31.153076314182 -31.153076314182 -31.153053443530 0.0000 0.0000 0.0000 0.0000 297 190 0.000020526102135 0.0 0.00 -31.153082956999 -31.153082956999 -31.153082956999 -31.153062430896 0.0000 0.0000 0.0000 0.0000 298 191 0.000017113642930 0.0 0.00 -31.153086944938 -31.153086944938 -31.153086944938 -31.153069831295 0.0000 0.0000 0.0000 0.0000 299 192 0.000013563442968 0.0 0.00 -31.153089276588 -31.153089276588 -31.153089276588 -31.153075713145 0.0000 0.0000 0.0000 0.0000 300 193 0.000011086948898 0.0 0.00 -31.153091679260 -31.153091679260 -31.153091679260 -31.153080592311 0.0000 0.0000 0.0000 0.0000 301 194 0.000009544827613 0.0 0.00 -31.153094360500 -31.153094360500 -31.153094360500 -31.153084815672 0.0000 0.0000 0.0000 0.0000 302 195 0.000008156960659 0.0 0.00 -31.153096550936 -31.153096550936 -31.153096550936 -31.153088393975 0.0000 0.0000 0.0000 0.0000 303 196 0.000006678394937 0.0 0.00 -31.153097977702 -31.153097977702 -31.153097977702 -31.153091299308 0.0000 0.0000 0.0000 0.0000 304 197 0.000005408406422 0.0 0.00 -31.153099068217 -31.153099068217 -31.153099068217 -31.153093659811 0.0000 0.0000 0.0000 0.0000 305 198 0.000004526277588 0.0 0.00 -31.153100179164 -31.153100179164 -31.153100179164 -31.153095652887 0.0000 0.0000 0.0000 0.0000 306 199 0.000003867500910 0.0 0.00 -31.153101223556 -31.153101223556 -31.153101223556 -31.153097356055 0.0000 0.0000 0.0000 0.0000 307 200 0.000003234967742 0.0 0.00 -31.153102008015 -31.153102008015 -31.153102008015 -31.153098773047 0.0000 0.0000 0.0000 0.0000 308 309 writing restart file (with schema): ./si_50.save/ 310 restart : 0.00s CPU 0.00s WALL ( 1 calls) 311 201 0.000002630422300 0.0 0.00 -31.153102553132 -31.153102553132 -31.153102553132 -31.153099922710 0.0000 0.0000 0.0000 0.0000 312 202 0.000002147199048 0.0 0.00 -31.153103012836 -31.153103012836 -31.153103012836 -31.153100865637 0.0000 0.0000 0.0000 0.0000 313 203 0.000001798127703 0.0 0.00 -31.153103456040 -31.153103456040 -31.153103456040 -31.153101657913 0.0000 0.0000 0.0000 0.0000 314 204 0.000001519439376 0.0 0.00 -31.153103843705 -31.153103843705 -31.153103843705 -31.153102324266 0.0000 0.0000 0.0000 0.0000 315 205 0.000001269153448 0.0 0.00 -31.153104146321 -31.153104146321 -31.153104146321 -31.153102877168 0.0000 0.0000 0.0000 0.0000 316 206 0.000001054909192 0.0 0.00 -31.153104391098 -31.153104391098 -31.153104391098 -31.153103336189 0.0000 0.0000 0.0000 0.0000 317 207 0.000000887485935 0.0 0.00 -31.153104611542 -31.153104611542 -31.153104611542 -31.153103724056 0.0000 0.0000 0.0000 0.0000 318 319 * Physical Quantities at step: 208 320 Pressure of Nuclei (GPa) 0.00000 208 321 Pressure Total (GPa) -0.80342 208 322 323 324 total energy = -31.15310480662 Hartree a.u. 325 kinetic energy = 12.29369 Hartree a.u. 326 electrostatic energy = -38.45947 Hartree a.u. 327 esr = 0.00000 Hartree a.u. 328 eself = 63.83076 Hartree a.u. 329 pseudopotential energy = -3.03720 Hartree a.u. 330 n-l pseudopotential energy = 7.53741 Hartree a.u. 331 exchange-correlation energy = -9.48753 Hartree a.u. 332 average potential = 0.00000 Hartree a.u. 333 334 335 336 Eigenvalues (eV), kp = 1 , spin = 1 337 338 -7.27 -3.52 -3.49 -3.46 -3.42 -3.36 -3.33 1.19 1.22 1.24 339 1.24 1.28 1.28 3.95 4.00 4.02 340 341 342 CELL_PARAMETERS 343 10.60000000 0.00000000 0.00000000 344 0.00000000 10.60000000 0.00000000 345 0.00000000 0.00000000 10.60000000 346 347 System Density [g/cm^3] : 2.1136057820 348 349 350 System Volume [A.U.^3] : 1191.0160000000 351 352 353 Center of mass square displacement (a.u.): 0.000166 354 355 Total stress (GPa) 356 -0.79482035 -0.09498846 -0.11375102 357 -0.09498846 -0.83382299 0.14672659 358 -0.11375071 0.14672720 -0.78162746 359 ATOMIC_POSITIONS 360 Si -0.19621861979623E-02 -0.44922866846399E-01 -0.41368089352614E-01 361 Si -0.45232659920871E-01 0.53487133503729E+01 0.53210679598053E+01 362 Si 0.52911092048598E+01 -0.26685130072476E-01 0.52950783936137E+01 363 Si 0.53330825251217E+01 0.53003074822310E+01 0.44751584328280E-01 364 Si 0.26262115472147E+01 0.26732905710584E+01 0.26780329820384E+01 365 Si 0.26069133433703E+01 0.79531447778439E+01 0.79269874304121E+01 366 Si 0.79360522390673E+01 0.26305352053500E+01 0.79932858093204E+01 367 Si 0.79729173348272E+01 0.79551441476139E+01 0.26453828647456E+01 368 369 ATOMIC_VELOCITIES 370 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 371 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 372 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 373 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 374 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 375 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 376 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 377 Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 378 379 Forces acting on atoms (au): 380 Si 0.20498994302790E-02 0.52550349433420E-02 0.42031887355951E-02 381 Si -0.14198428033267E-02 -0.48438645218915E-02 0.10940790139082E-02 382 Si -0.63121033413539E-03 0.30808026458399E-02 -0.52690804219417E-04 383 Si -0.50494860658515E-02 0.15995091843090E-02 -0.15243035138226E-02 384 Si -0.12517398339957E-02 -0.16884309012646E-02 -0.10080164376953E-02 385 Si 0.75784946224486E-02 -0.43797893483310E-02 0.13926651159623E-02 386 Si -0.58555025326413E-03 -0.64922827572567E-03 -0.33283783346481E-02 387 Si -0.73700578839318E-03 0.16212894445712E-02 -0.73196101477704E-03 388 389 390 391 Partial temperatures (for each ionic specie) 392 Species Temp (K) Mean Square Displacement (a.u.) 393 1 0.00E+00 2.3109E-03 394 208 0.000000753188229 0.0 0.00 -31.153104806624 -31.153104806624 -31.153104806624 -31.153104053436 0.0000 0.0000 0.0000 0.0000 395 396 writing restart file (with schema): ./si_50.save/ 397 restart : 0.00s CPU 0.00s WALL ( 2 calls) 398 399 400 Averaged Physical Quantities 401 accumulated this run 402 ekinc : 0.36728 0.00066 (AU) 403 ekin : 12.70704 12.29565 (AU) 404 epot : -50.86687 -50.98559 (AU) 405 total energy : -30.56094 -31.15225 (AU) 406 temperature : 0.00000 0.00000 (K ) 407 enthalpy : -30.56094 -31.15225 (AU) 408 econs : -30.56094 -31.15225 (AU) 409 pressure : 7.51638 -0.77635 (Gpa) 410 volume : 1191.01600 1191.01600 (AU) 411 412 413 414 Called by MAIN_LOOP: 415 initialize : 0.08s CPU 0.10s WALL ( 1 calls) 416 main_loop : 0.49s CPU 0.49s WALL ( 50 calls) 417 cpr_total : 0.50s CPU 0.50s WALL ( 1 calls) 418 419 Called by INIT_RUN: 420 init_readfil : 0.01s CPU 0.01s WALL ( 1 calls) 421 422 Called by CPR: 423 cpr_md : 0.50s CPU 0.50s WALL ( 50 calls) 424 move_electro : 0.38s CPU 0.38s WALL ( 50 calls) 425 426 Called by move_electrons: 427 rhoofr : 0.11s CPU 0.11s WALL ( 50 calls) 428 vofrho : 0.10s CPU 0.10s WALL ( 50 calls) 429 dforce : 0.15s CPU 0.15s WALL ( 400 calls) 430 calphi : 0.00s CPU 0.00s WALL ( 50 calls) 431 newd : 0.00s CPU 0.00s WALL ( 50 calls) 432 nlfl : 0.00s CPU 0.00s WALL ( 50 calls) 433 434 Called by ortho: 435 ortho_iter : 0.00s CPU 0.00s WALL ( 50 calls) 436 rsg : 0.00s CPU 0.00s WALL ( 50 calls) 437 rhoset : 0.00s CPU 0.00s WALL ( 50 calls) 438 sigset : 0.00s CPU 0.00s WALL ( 50 calls) 439 tauset : 0.00s CPU 0.00s WALL ( 50 calls) 440 ortho : 0.01s CPU 0.01s WALL ( 50 calls) 441 updatc : 0.00s CPU 0.00s WALL ( 50 calls) 442 443 Small boxes: 444 445 Low-level routines: 446 prefor : 0.00s CPU 0.00s WALL ( 51 calls) 447 nlfq : 0.02s CPU 0.02s WALL ( 50 calls) 448 nlsm1 : 0.01s CPU 0.01s WALL ( 51 calls) 449 nlsm2 : 0.02s CPU 0.02s WALL ( 50 calls) 450 fft : 0.02s CPU 0.02s WALL ( 152 calls) 451 ffts : 0.02s CPU 0.02s WALL ( 100 calls) 452 fftw : 0.18s CPU 0.18s WALL ( 1200 calls) 453 betagx : 0.04s CPU 0.04s WALL ( 1 calls) 454 qradx : 0.00s CPU 0.00s WALL ( 1 calls) 455 nlinit : 0.05s CPU 0.05s WALL ( 1 calls) 456 init_dim : 0.00s CPU 0.00s WALL ( 1 calls) 457 newnlinit : 0.00s CPU 0.00s WALL ( 1 calls) 458 from_restart : 0.00s CPU 0.00s WALL ( 1 calls) 459 strucf : 0.00s CPU 0.00s WALL ( 1 calls) 460 calbec : 0.01s CPU 0.01s WALL ( 51 calls) 461 462 463 CP : 0.60s CPU 0.63s WALL 464 465 466 This run was terminated on: 20:26:42 24Apr2020 467 468=------------------------------------------------------------------------------= 469 JOB DONE. 470=------------------------------------------------------------------------------= 471