1 RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-1.in 2 3 Program CP v.6.5 starts on 24Apr2020 at 20:24:24 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 o2-us-para-pbe-1.in 18 19 Job Title: O2 Crystal 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/O.pbe-rrkjus.UPF 27 file type is UPF v.2 28 file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized 29 30 31 Main Simulation Parameters (from input) 32 --------------------------------------- 33 Restart Mode = -1 from_scratch 34 Number of MD Steps = 50 35 Print out every 10 MD Steps 36 Reads from unit = 53 37 Writes to unit = 53 38 MD Simulation time step = 12.00 39 Electronic fictitious mass (emass) = 800.00 40 emass cut-off = 1.80 41 42 Simulation Cell Parameters (from input) 43 external pressure = 0.00 [KBar] 44 wmass (calculated) = 4432.73 [AU] 45 ibrav = 14 46 alat = 12.00000000 47 a1 = 12.00000000 0.00000000 0.00000000 48 a2 = 0.00000000 12.00000000 0.00000000 49 a3 = 0.00000000 0.00000000 12.00000000 50 51 b1 = 0.08333333 0.00000000 0.00000000 52 b2 = 0.00000000 0.08333333 0.00000000 53 b3 = 0.00000000 0.00000000 0.08333333 54 omega = 1728.00000000 55 56 Energy Cut-offs 57 --------------- 58 Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry 59 Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9 60 NOTA BENE: refg, mmx = 0.050000 5760 61 Eigenvalues calculated without the kinetic term contribution 62 Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30 63 verlet algorithm for electron dynamics 64 with friction frice = 0.2000 , grease = 1.0000 65 Electron dynamics : the temperature is not controlled 66 initial random displacement of el. coordinates with amplitude= 0.020000 67 68 Electronic states 69 ----------------- 70 Local Spin Density calculation 71 Number of Electrons= 12 72 Spins up = 7, occupations: 73 1.00 1.00 1.00 1.00 1.00 1.00 1.00 74 Spins down = 5, occupations: 75 1.00 1.00 1.00 1.00 1.00 76 77 78 Exchange and correlations functionals 79 ------------------------------------- 80 Exchange-correlation= SLA PW PBE PBE 81 ( 1 4 3 4 0 0 0) 82 83 84 Ions Simulation Parameters 85 -------------------------- 86 Ions are not allowed to move 87 Ionic position (from input) 88 sorted by specie, and converted to real a.u. coordinates 89 Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.) 90 3.260309 2.287244 5.163090 91 3.260309 2.287244 7.479148 92 Ionic position read from input file 93 94 95 Cell Dynamics Parameters (from STDIN) 96 ------------------------------------- 97 internal stress tensor calculated 98 Starting cell generated from CELLDM 99 Constant VOLUME Molecular dynamics 100 cell parameters are not allowed to move 101 102 Verbosity: iverbosity = 1 103 104 105 106 Simulation dimensions initialization 107 ------------------------------------ 108 109 unit vectors of full simulation cell 110 in real space: in reciprocal space (units 2pi/alat): 111 1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000 112 2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000 113 3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000 114 115 G-vector sticks info 116 -------------------- 117 sticks: dense smooth PW G-vecs: dense smooth PW 118 Sum 2749 1369 349 108671 38401 4801 119 120 121 Real Mesh 122 --------- 123 Global Dimensions Local Dimensions Processor Grid 124 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 125 60 60 60 60 60 60 1 1 1 126 Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60 127 Local number of cell to store the grid ( nrxx ) = 216000 128 Number of x-y planes for each processors: 129 | 60, 60 | 130 131 Smooth Real Mesh 132 ---------------- 133 Global Dimensions Local Dimensions Processor Grid 134 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 135 45 45 45 45 45 45 1 1 1 136 Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45 137 Local number of cell to store the grid ( nrxx ) = 91125 138 Number of x-y planes for each processors: 139 | 45, 45 | 140 141 Small Box Real Mesh 142 ------------------- 143 Global Dimensions Local Dimensions Processor Grid 144 .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z. 145 24 24 24 24 24 24 1 1 1 146 Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24 147 Local number of cell to store the grid ( nrxx ) = 13824 148 149 unit vectors of box grid cell 150 in real space: in reciprocal space: 151 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 152 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 153 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 154 155 Reciprocal Space Mesh 156 --------------------- 157 Large Mesh 158 Global(ngm_g) MinLocal MaxLocal Average 159 54336 54336 54336 54336.00 160 Smooth Mesh 161 Global(ngms_g) MinLocal MaxLocal Average 162 19201 19201 19201 19201.00 163 Wave function Mesh 164 Global(ngw_g) MinLocal MaxLocal Average 165 2401 2401 2401 2401.00 166 167 Small box Mesh 168 ngb = 3490 not distributed to processors 169 170 171 System geometry initialization 172 ------------------------------ 173 ibrav = 14 cell parameters read from input file 174 175 unit vectors of box grid cell 176 in real space: in reciprocal space: 177 4.8000 0.0000 0.0000 1.0000 0.0000 0.0000 178 0.0000 4.8000 0.0000 0.0000 1.0000 0.0000 179 0.0000 0.0000 4.8000 0.0000 0.0000 1.0000 180 181 Matrix Multiplication Performances 182 ortho mmul, time for parallel driver = 0.00000 with 1 procs 183 184 Constraints matrixes will be distributed block like on 185 ortho sub-group = 1* 1 procs 186 187 188 189 Pseudopotentials initialization 190 ------------------------------- 191is, nh(is), ngb, kkbeta, lmaxq = 1 8 3490 865 3 192 193 qqq 194 -0.1022 0.5410 0.0000 0.0000 195 0.5410 -2.5883 0.0000 0.0000 196 0.0000 0.0000 0.2297 0.2861 197 0.0000 0.0000 0.2861 0.3565 198 199 200 201 Common initialization 202 203 Specie: 1 204 1 indv= 1 ang. mom= 0 205 2 indv= 2 ang. mom= 0 206 3 indv= 3 ang. mom= 1 207 4 indv= 3 ang. mom= 1 208 5 indv= 3 ang. mom= 1 209 6 indv= 4 ang. mom= 1 210 7 indv= 4 ang. mom= 1 211 8 indv= 4 ang. mom= 1 212 213 dion 214 0.4798 -1.3236 0.0000 0.0000 215 -1.3236 2.2757 0.0000 0.0000 216 0.0000 0.0000 0.6278 0.8512 217 0.0000 0.0000 0.8512 1.1500 218 219 Cell parameters from input file are used in electron mass preconditioning 220 init_tpiba2= 0.27415568 221 222 Short Legend and Physical Units in the Output 223 --------------------------------------------- 224 NFI [int] - step index 225 EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics 226 TEMPH [K] - Temperature of the fictitious cell dynamics 227 TEMP [K] - Ionic temperature 228 ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian) 229 ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V ) 230 ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell 231 ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian 232 233 234 235 Wave Initialization: random initial wave-functions 236 Occupation number from init 237 spin = 1 nbnd = 7 238 1.00 1.00 1.00 1.00 1.00 1.00 1.00 239 spin = 2 nbnd = 5 240 1.00 1.00 1.00 1.00 1.00 241 242 formf: eself= 28.72384 243 formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722 244 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 245 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 246 formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422 247 formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274 248 formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975 249 Delta V(G=0): 0.021817Ry, 0.593660eV 250 251 from rhoofr: total integrated electronic density 252 spin up 253 in g-space = 7.000000 in r-space = 7.000000 254 spin down 255 in g-space = 5.000000 in r-space = 5.000000 256 Total Electronic Pressure (GPa) 198.12498 0 257 258 nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0 259 1 2.108332164180823 0.0 0.00 13.840486465769 13.840486465769 13.840486465769 15.948818629950 0.0000 0.0000 0.0000 0.0000 260 2 6.022050547641506 0.0 0.00 6.949952077791 6.949952077791 6.949952077791 12.972002625432 0.0000 0.0000 0.0000 0.0000 261 3 9.822827065810763 0.0 0.00 -3.633161131483 -3.633161131483 -3.633161131483 6.189665934328 0.0000 0.0000 0.0000 0.0000 262 4 10.908413871936595 0.0 0.00 -13.131936804062 -13.131936804062 -13.131936804062 -2.223522932125 0.0000 0.0000 0.0000 0.0000 263 5 9.512430015149601 0.0 0.00 -19.886610859025 -19.886610859025 -19.886610859025 -10.374180843875 0.0000 0.0000 0.0000 0.0000 264 6 7.138027497027188 0.0 0.00 -24.136526676385 -24.136526676385 -24.136526676385 -16.998499179358 0.0000 0.0000 0.0000 0.0000 265 7 4.710664067334170 0.0 0.00 -26.308682708957 -26.308682708957 -26.308682708957 -21.598018641623 0.0000 0.0000 0.0000 0.0000 266 8 2.910236709864596 0.0 0.00 -27.440154817677 -27.440154817677 -27.440154817677 -24.529918107812 0.0000 0.0000 0.0000 0.0000 267 9 1.870999055137512 0.0 0.00 -28.265139772321 -28.265139772321 -28.265139772321 -26.394140717184 0.0000 0.0000 0.0000 0.0000 268 10 1.324106436200805 0.0 0.00 -28.984537743607 -28.984537743607 -28.984537743607 -27.660431307406 0.0000 0.0000 0.0000 0.0000 269 11 1.002773486535917 0.0 0.00 -29.590803852823 -29.590803852823 -29.590803852823 -28.588030366287 0.0000 0.0000 0.0000 0.0000 270 12 0.772387882483735 0.0 0.00 -30.066746952414 -30.066746952414 -30.066746952414 -29.294359069931 0.0000 0.0000 0.0000 0.0000 271 13 0.588275257159832 0.0 0.00 -30.421900544112 -30.421900544112 -30.421900544112 -29.833625286952 0.0000 0.0000 0.0000 0.0000 272 14 0.440676745291959 0.0 0.00 -30.680373703703 -30.680373703703 -30.680373703703 -30.239696958411 0.0000 0.0000 0.0000 0.0000 273 15 0.328081012860229 0.0 0.00 -30.870240617378 -30.870240617378 -30.870240617378 -30.542159604518 0.0000 0.0000 0.0000 0.0000 274 16 0.247810279633667 0.0 0.00 -31.016462757436 -31.016462757436 -31.016462757436 -30.768652477803 0.0000 0.0000 0.0000 0.0000 275 17 0.193984369924838 0.0 0.00 -31.136868748574 -31.136868748574 -31.136868748574 -30.942884378649 0.0000 0.0000 0.0000 0.0000 276 18 0.158851522054065 0.0 0.00 -31.241554484852 -31.241554484852 -31.241554484852 -31.082702962798 0.0000 0.0000 0.0000 0.0000 277 19 0.134937375626276 0.0 0.00 -31.334621159151 -31.334621159151 -31.334621159151 -31.199683783525 0.0000 0.0000 0.0000 0.0000 278 20 0.116567176696952 0.0 0.00 -31.416688645550 -31.416688645550 -31.416688645550 -31.300121468853 0.0000 0.0000 0.0000 0.0000 279 21 0.100419717325266 0.0 0.00 -31.487230414793 -31.487230414793 -31.487230414793 -31.386810697467 0.0000 0.0000 0.0000 0.0000 280 22 0.085241842137570 0.0 0.00 -31.546129780669 -31.546129780669 -31.546129780669 -31.460887938532 0.0000 0.0000 0.0000 0.0000 281 23 0.071027378754041 0.0 0.00 -31.594158268852 -31.594158268852 -31.594158268852 -31.523130890098 0.0000 0.0000 0.0000 0.0000 282 24 0.058151736752999 0.0 0.00 -31.632671922775 -31.632671922775 -31.632671922775 -31.574520186022 0.0000 0.0000 0.0000 0.0000 283 25 0.046859687702269 0.0 0.00 -31.663126688303 -31.663126688303 -31.663126688303 -31.616267000601 0.0000 0.0000 0.0000 0.0000 284 26 0.037164838816240 0.0 0.00 -31.686815412652 -31.686815412652 -31.686815412652 -31.649650573836 0.0000 0.0000 0.0000 0.0000 285 27 0.028961003008559 0.0 0.00 -31.704856437767 -31.704856437767 -31.704856437767 -31.675895434759 0.0000 0.0000 0.0000 0.0000 286 28 0.022135122585809 0.0 0.00 -31.718276266903 -31.718276266903 -31.718276266903 -31.696141144318 0.0000 0.0000 0.0000 0.0000 287 29 0.016596613977187 0.0 0.00 -31.728053585306 -31.728053585306 -31.728053585306 -31.711456971329 0.0000 0.0000 0.0000 0.0000 288 30 0.012244795941484 0.0 0.00 -31.735086639394 -31.735086639394 -31.735086639394 -31.722841843452 0.0000 0.0000 0.0000 0.0000 289 31 0.008936165873221 0.0 0.00 -31.740129822694 -31.740129822694 -31.740129822694 -31.731193656821 0.0000 0.0000 0.0000 0.0000 290 32 0.006488653870328 0.0 0.00 -31.743761932757 -31.743761932757 -31.743761932757 -31.737273278887 0.0000 0.0000 0.0000 0.0000 291 33 0.004711729179266 0.0 0.00 -31.746399957068 -31.746399957068 -31.746399957068 -31.741688227889 0.0000 0.0000 0.0000 0.0000 292 34 0.003434666396229 0.0 0.00 -31.748335109296 -31.748335109296 -31.748335109296 -31.744900442900 0.0000 0.0000 0.0000 0.0000 293 35 0.002520213786475 0.0 0.00 -31.749769731904 -31.749769731904 -31.749769731904 -31.747249518118 0.0000 0.0000 0.0000 0.0000 294 36 0.001865394727494 0.0 0.00 -31.750845789123 -31.750845789123 -31.750845789123 -31.748980394395 0.0000 0.0000 0.0000 0.0000 295 37 0.001395569496807 0.0 0.00 -31.751663775566 -31.751663775566 -31.751663775566 -31.750268206069 0.0000 0.0000 0.0000 0.0000 296 38 0.001057164904655 0.0 0.00 -31.752294772346 -31.752294772346 -31.752294772346 -31.751237607442 0.0000 0.0000 0.0000 0.0000 297 39 0.000811752789827 0.0 0.00 -31.752788719906 -31.752788719906 -31.752788719906 -31.751976967116 0.0000 0.0000 0.0000 0.0000 298 40 0.000631870748457 0.0 0.00 -31.753180524335 -31.753180524335 -31.753180524335 -31.752548653587 0.0000 0.0000 0.0000 0.0000 299 41 0.000498097534293 0.0 0.00 -31.753494659893 -31.753494659893 -31.753494659893 -31.752996562359 0.0000 0.0000 0.0000 0.0000 300 42 0.000396905034222 0.0 0.00 -31.753748532722 -31.753748532722 -31.753748532722 -31.753351627688 0.0000 0.0000 0.0000 0.0000 301 43 0.000319003944898 0.0 0.00 -31.753954829194 -31.753954829194 -31.753954829194 -31.753635825250 0.0000 0.0000 0.0000 0.0000 302 44 0.000258064014727 0.0 0.00 -31.754123077867 -31.754123077867 -31.754123077867 -31.753865013852 0.0000 0.0000 0.0000 0.0000 303 45 0.000209753704532 0.0 0.00 -31.754260628009 -31.754260628009 -31.754260628009 -31.754050874304 0.0000 0.0000 0.0000 0.0000 304 46 0.000171058202798 0.0 0.00 -31.754373261650 -31.754373261650 -31.754373261650 -31.754202203447 0.0000 0.0000 0.0000 0.0000 305 47 0.000139824895581 0.0 0.00 -31.754465588870 -31.754465588870 -31.754465588870 -31.754325763975 0.0000 0.0000 0.0000 0.0000 306 48 0.000114474970731 0.0 0.00 -31.754541319952 -31.754541319952 -31.754541319952 -31.754426844982 0.0000 0.0000 0.0000 0.0000 307 49 0.000093822729569 0.0 0.00 -31.754603470701 -31.754603470701 -31.754603470701 -31.754509647972 0.0000 0.0000 0.0000 0.0000 308 309 * Physical Quantities at step: 50 310 Pressure of Nuclei (GPa) 0.00000 50 311 Pressure Total (GPa) -0.00041 50 312 313 Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected) 314 315 316 total energy = -31.75465449771 Hartree a.u. 317 kinetic energy = 13.26877 Hartree a.u. 318 electrostatic energy = -28.32796 Hartree a.u. 319 esr = 0.31950 Hartree a.u. 320 eself = 28.72384 Hartree a.u. 321 pseudopotential energy = -16.81952 Hartree a.u. 322 n-l pseudopotential energy = 6.93596 Hartree a.u. 323 exchange-correlation energy = -6.81191 Hartree a.u. 324 average potential = 0.00000 Hartree a.u. 325 326 327 328 Eigenvalues (eV), kp = 1 , spin = 1 329 330 -32.70 -20.48 -13.32 -13.32 -13.31 -6.89 -6.89 331 332 Eigenvalues (eV), kp = 1 , spin = 2 333 334 -31.42 -18.62 -12.43 -11.35 -11.35 335 336 337 CELL_PARAMETERS 338 12.00000000 0.00000000 0.00000000 339 0.00000000 12.00000000 0.00000000 340 0.00000000 0.00000000 12.00000000 341 342 System Density [g/cm^3] : 0.2075203704 343 344 345 System Volume [A.U.^3] : 1728.0000000000 346 347 348 Center of mass square displacement (a.u.): 0.000000 349 350 Total stress (GPa) 351 -0.22560089 -0.00158616 0.04135426 352 -0.00158616 -0.21907131 0.06052513 353 0.04135440 0.06052530 0.44344882 354 ATOMIC_POSITIONS 355 O 0.32603090000000E+01 0.22872440000000E+01 0.51630900000000E+01 356 O 0.32603090000000E+01 0.22872440000000E+01 0.74791480000000E+01 357 358 ATOMIC_VELOCITIES 359 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 360 O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 361 362 Forces acting on atoms (au): 363 O 0.14542988192974E-02 -0.18127949057600E-02 -0.17352259685292E-01 364 O 0.23607463160442E-02 0.26418563131358E-02 0.17533503706757E-01 365 366 367 368 Partial temperatures (for each ionic specie) 369 Species Temp (K) Mean Square Displacement (a.u.) 370 1 0.00E+00 0.0000E+00 371 50 0.000076958838933 0.0 0.00 -31.754654497708 -31.754654497708 -31.754654497708 -31.754577538869 0.0000 0.0000 0.0000 0.0000 372 373 writing restart file (with schema): ./o2_53.save/ 374 restart : 0.00s CPU 0.01s WALL ( 1 calls) 375 376 377 Averaged Physical Quantities 378 accumulated this run 379 ekinc : 1.21651 1.21651 (AU) 380 ekin : 13.14811 13.14811 (AU) 381 epot : -47.67929 -47.67929 (AU) 382 total energy : -28.20601 -28.20601 (AU) 383 temperature : 0.00000 0.00000 (K ) 384 enthalpy : -28.20601 -28.20601 (AU) 385 econs : -28.20601 -28.20601 (AU) 386 pressure : 9.11535 9.11535 (Gpa) 387 volume : 1728.00000 1728.00000 (AU) 388 389 390 391 Called by MAIN_LOOP: 392 initialize : 1.56s CPU 1.66s WALL ( 1 calls) 393 main_loop : 14.07s CPU 15.03s WALL ( 50 calls) 394 cpr_total : 14.08s CPU 15.04s WALL ( 1 calls) 395 396 Called by INIT_RUN: 397 398 Called by CPR: 399 cpr_md : 14.08s CPU 15.04s WALL ( 50 calls) 400 move_electro : 13.91s CPU 14.86s WALL ( 50 calls) 401 402 Called by move_electrons: 403 rhoofr : 2.95s CPU 3.01s WALL ( 51 calls) 404 vofrho : 9.21s CPU 10.16s WALL ( 51 calls) 405 dforce : 0.53s CPU 0.53s WALL ( 306 calls) 406 calphi : 0.01s CPU 0.01s WALL ( 51 calls) 407 newd : 1.38s CPU 1.39s WALL ( 51 calls) 408 nlfl : 0.00s CPU 0.00s WALL ( 51 calls) 409 410 Called by ortho: 411 ortho_iter : 0.00s CPU 0.00s WALL ( 102 calls) 412 rsg : 0.01s CPU 0.01s WALL ( 102 calls) 413 rhoset : 0.00s CPU 0.00s WALL ( 102 calls) 414 sigset : 0.00s CPU 0.00s WALL ( 102 calls) 415 tauset : 0.00s CPU 0.00s WALL ( 102 calls) 416 ortho : 0.04s CPU 0.04s WALL ( 51 calls) 417 updatc : 0.00s CPU 0.00s WALL ( 51 calls) 418 419 Small boxes: 420 rhov : 0.19s CPU 0.19s WALL ( 51 calls) 421 fftb : 0.80s CPU 0.81s WALL ( 5000 calls) 422 423 Low-level routines: 424 prefor : 0.01s CPU 0.01s WALL ( 51 calls) 425 nlfq : 0.03s CPU 0.03s WALL ( 51 calls) 426 nlsm1 : 0.01s CPU 0.01s WALL ( 52 calls) 427 nlsm2 : 0.03s CPU 0.03s WALL ( 51 calls) 428 fft : 1.92s CPU 1.98s WALL ( 1174 calls) 429 ffts : 0.08s CPU 0.08s WALL ( 102 calls) 430 fftw : 0.68s CPU 0.68s WALL ( 918 calls) 431 betagx : 0.70s CPU 0.70s WALL ( 1 calls) 432 qradx : 0.48s CPU 0.48s WALL ( 1 calls) 433 gram : 0.00s CPU 0.00s WALL ( 1 calls) 434 nlinit : 1.26s CPU 1.28s WALL ( 1 calls) 435 init_dim : 0.01s CPU 0.01s WALL ( 1 calls) 436 newnlinit : 0.01s CPU 0.03s WALL ( 1 calls) 437 from_scratch : 0.26s CPU 0.34s WALL ( 1 calls) 438 strucf : 0.00s CPU 0.00s WALL ( 1 calls) 439 calbec : 0.01s CPU 0.01s WALL ( 52 calls) 440 441 442 CP : 15.76s CPU 16.83s WALL 443 444 445 This run was terminated on: 20:24:41 24Apr2020 446 447=------------------------------------------------------------------------------= 448 JOB DONE. 449=------------------------------------------------------------------------------= 450