1 2 Program PWSCF v.6.5 starts on 25May2020 at 12:47:41 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 URL http://www.quantum-espresso.org", 9 in publications or presentations arising from this work. More details at 10 http://www.quantum-espresso.org/quote 11 12 Parallel version (MPI), running on 1 processors 13 14 MPI processes distributed on 1 nodes 15 Fft bands division: nmany = 1 16 Reading input from rVV10.in 17 18 Current dimensions of program PWSCF are: 19 Max number of different atomic species (ntypx) = 10 20 Max number of k-points (npk) = 40000 21 Max angular momentum in pseudopotentials (lmaxx) = 3 22 23 IMPORTANT: XC functional enforced from input : 24 Exchange-correlation= RVV10 25 ( 1 4 13 4 26 0 0) 26 Any further DFT definition will be discarded 27 Please, verify this is what you really want 28 29 30 gamma-point specific algorithms are used 31 32 Subspace diagonalization in iterative solution of the eigenvalue problem: 33 a serial algorithm will be used 34 35 36 G-vector sticks info 37 -------------------- 38 sticks: dense smooth PW G-vecs: dense smooth PW 39 Sum 301 109 31 10915 2349 287 40 41 42 43 bravais-lattice index = 4 44 lattice parameter (alat) = 4.6600 a.u. 45 unit-cell volume = 227.8567 (a.u.)^3 46 number of atoms/cell = 4 47 number of atomic types = 1 48 number of electrons = 16.00 49 number of Kohn-Sham states= 12 50 kinetic-energy cutoff = 18.0000 Ry 51 charge density cutoff = 200.0000 Ry 52 convergence threshold = 1.0E-06 53 mixing beta = 0.5000 54 number of iterations used = 20 plain mixing 55 Exchange-correlation= RVV10 56 ( 1 4 13 4 26 0 0) 57 58 celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000 59 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 60 61 crystal axes: (cart. coord. in units of alat) 62 a(1) = ( 1.000000 0.000000 0.000000 ) 63 a(2) = ( -0.500000 0.866025 0.000000 ) 64 a(3) = ( 0.000000 0.000000 2.600000 ) 65 66 reciprocal axes: (cart. coord. in units 2 pi/alat) 67 b(1) = ( 1.000000 0.577350 0.000000 ) 68 b(2) = ( 0.000000 1.154701 0.000000 ) 69 b(3) = ( 0.000000 0.000000 0.384615 ) 70 71 72 PseudoPot. # 1 for C read from file: 73 /test-suite/..//pseudo/C.pbe-van_bm.UPF 74 MD5 check sum: 221bd0865b555dfe45f643e49cead3b6 75 Pseudo is Ultrasoft, Zval = 4.0 76 Generated by new atomic code, or converted to UPF format 77 Using radial grid of 721 points, 4 beta functions with: 78 l(1) = 0 79 l(2) = 0 80 l(3) = 1 81 l(4) = 1 82 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 83 84 85 atomic species valence mass pseudopotential 86 C 4.00 12.00000 C ( 1.00) 87 88 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 89 90 91 92 Cartesian axes 93 94 site n. atom positions (alat units) 95 1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 ) 96 2 C tau( 2) = ( 0.5000050 0.2886722 1.9500000 ) 97 3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 ) 98 4 C tau( 4) = ( -0.0000050 0.5773532 0.6500000 ) 99 100 number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 101 cart. coord. in units 2pi/alat 102 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 103 104 Dense grid: 5458 G-vectors FFT dimensions: ( 24, 24, 60) 105 106 Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36) 107 108 Estimated max dynamical RAM per process > 11.49 MB 109 110 Initial potential from superposition of free atoms 111 112 starting charge 15.99984, renormalised to 16.00000 113 114 115--------------------------------------------------------------------------------- 116Carrying out rVV10 run using the following parameters: 117Nqs = 20 Nr_points = 1024 r_max = 100.000 118b_value = 6.30000 beta = 0.00901 119 q_mesh = 0.00010000 0.00030000 0.00058939 0.00100810 120 0.00161396 0.00249058 0.00375900 0.00559430 121 0.00824984 0.01209221 0.01765183 0.02569619 122 0.03733578 0.05417739 0.07854596 0.11380545 123 0.16482331 0.23864234 0.34545298 0.50000000 124 125Gradients computed in Reciprocal space 126 127--------------------------------------------------------------------------------- 128 129 130 Starting wfcs are 16 randomized atomic wfcs 131 132 total cpu time spent up to now is 1.9 secs 133 134 Self-consistent Calculation 135 136 iteration # 1 ecut= 18.00 Ry beta= 0.50 137 Davidson diagonalization with overlap 138 ethr = 1.00E-02, avg # of iterations = 3.0 139 140 total cpu time spent up to now is 2.0 secs 141 142 total energy = -44.23241496 Ry 143 estimated scf accuracy < 0.69530568 Ry 144 145 iteration # 2 ecut= 18.00 Ry beta= 0.50 146 Davidson diagonalization with overlap 147 ethr = 4.35E-03, avg # of iterations = 2.0 148 149 total cpu time spent up to now is 2.2 secs 150 151 total energy = -44.23230208 Ry 152 estimated scf accuracy < 0.09873249 Ry 153 154 iteration # 3 ecut= 18.00 Ry beta= 0.50 155 Davidson diagonalization with overlap 156 ethr = 6.17E-04, avg # of iterations = 2.0 157 158 total cpu time spent up to now is 2.3 secs 159 160 total energy = -44.24234452 Ry 161 estimated scf accuracy < 0.00349362 Ry 162 163 iteration # 4 ecut= 18.00 Ry beta= 0.50 164 Davidson diagonalization with overlap 165 ethr = 2.18E-05, avg # of iterations = 2.0 166 167 total cpu time spent up to now is 2.4 secs 168 169 total energy = -44.24253372 Ry 170 estimated scf accuracy < 0.00006027 Ry 171 172 iteration # 5 ecut= 18.00 Ry beta= 0.50 173 Davidson diagonalization with overlap 174 ethr = 3.77E-07, avg # of iterations = 2.0 175 176 total cpu time spent up to now is 2.5 secs 177 178 total energy = -44.24255542 Ry 179 estimated scf accuracy < 0.00000547 Ry 180 181 iteration # 6 ecut= 18.00 Ry beta= 0.50 182 Davidson diagonalization with overlap 183 ethr = 3.42E-08, avg # of iterations = 2.0 184 185 total cpu time spent up to now is 2.6 secs 186 187 End of self-consistent calculation 188 189 k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev): 190 191 -11.6901 -11.2205 -0.8773 1.7565 5.6301 5.6304 5.7856 5.7859 192 11.9227 16.8497 16.8502 16.8847 193 194 the Fermi energy is 10.0131 ev 195 196! total energy = -44.24255815 Ry 197 estimated scf accuracy < 0.00000001 Ry 198 smearing contrib. (-TS) = -0.00000000 Ry 199 internal energy E=F+TS = -44.24255815 Ry 200 201 The total energy is F=E-TS. E is the sum of the following terms: 202 one-electron contribution = -6.74785897 Ry 203 hartree contribution = 12.74798572 Ry 204 xc contribution = -14.37023508 Ry 205 ewald contribution = -35.87244982 Ry 206 207 convergence has been achieved in 6 iterations 208 209 Forces acting on atoms (cartesian axes, Ry/au): 210 211 atom 1 type 1 force = 0.00003658 -0.00002112 0.00000000 212 atom 2 type 1 force = -0.00007196 0.00004155 0.00000000 213 atom 3 type 1 force = -0.00003658 0.00002112 0.00000000 214 atom 4 type 1 force = 0.00007196 -0.00004155 0.00000000 215 216 Total force = 0.000132 Total SCF correction = 0.000042 217 SCF correction compared to forces is large: reduce conv_thr to get better values 218 219 220 Computing stress (Cartesian axis) and pressure 221 222 total stress (Ry/bohr**3) (kbar) P= -358.22 223 -0.00267637 -0.00000031 0.00000000 -393.71 -0.05 0.00 224 -0.00000031 -0.00267673 0.00000000 -0.05 -393.76 0.00 225 0.00000000 0.00000000 -0.00195222 0.00 0.00 -287.18 226 227 228 Writing output data file ./pwscf.save/ 229 230 init_run : 1.77s CPU 1.80s WALL ( 1 calls) 231 electrons : 0.64s CPU 0.68s WALL ( 1 calls) 232 forces : 0.01s CPU 0.01s WALL ( 1 calls) 233 stress : 0.13s CPU 0.14s WALL ( 1 calls) 234 235 Called by init_run: 236 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 237 potinit : 1.71s CPU 1.73s WALL ( 1 calls) 238 hinit0 : 0.05s CPU 0.06s WALL ( 1 calls) 239 240 Called by electrons: 241 c_bands : 0.03s CPU 0.03s WALL ( 6 calls) 242 sum_band : 0.02s CPU 0.02s WALL ( 6 calls) 243 v_of_rho : 2.27s CPU 2.31s WALL ( 7 calls) 244 newd : 0.02s CPU 0.02s WALL ( 7 calls) 245 mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) 246 247 Called by c_bands: 248 init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls) 249 regterg : 0.03s CPU 0.03s WALL ( 6 calls) 250 251 Called by *egterg: 252 rdiaghg : 0.00s CPU 0.01s WALL ( 19 calls) 253 h_psi : 0.02s CPU 0.02s WALL ( 20 calls) 254 s_psi : 0.00s CPU 0.00s WALL ( 20 calls) 255 g_psi : 0.00s CPU 0.00s WALL ( 13 calls) 256 257 Called by h_psi: 258 h_psi:calbec : 0.00s CPU 0.00s WALL ( 20 calls) 259 vloc_psi : 0.02s CPU 0.02s WALL ( 20 calls) 260 add_vuspsi : 0.00s CPU 0.00s WALL ( 20 calls) 261 262 General routines 263 calbec : 0.00s CPU 0.00s WALL ( 31 calls) 264 fft : 0.17s CPU 0.17s WALL ( 476 calls) 265 ffts : 0.00s CPU 0.00s WALL ( 13 calls) 266 fftw : 0.02s CPU 0.02s WALL ( 228 calls) 267 interpolate : 0.00s CPU 0.00s WALL ( 7 calls) 268 269 Parallel routines 270 271 PWSCF : 2.68s CPU 2.79s WALL 272 273 274 This run was terminated on: 12:47:44 25May2020 275 276=------------------------------------------------------------------------------= 277 JOB DONE. 278=------------------------------------------------------------------------------= 279