1 2 Program PWSCF v.6.4.1 starts on 20Sep2019 at 15:25:29 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 Reading input from vdw-d3.in 16 17 Current dimensions of program PWSCF are: 18 Max number of different atomic species (ntypx) = 10 19 Max number of k-points (npk) = 40000 20 Max angular momentum in pseudopotentials (lmaxx) = 3 21 22 -------------------------------------------- 23 Parameters for DFT-D3 Dispersion Correction: 24 -------------------------------------------- 25 Reference C6 values for interpolation: 26 27 atom Coordination number C6 28 C 0.000 98.23 29 C 0.987 86.49 30 C 1.998 58.72 31 C 2.999 51.56 32 C 3.984 36.41 33 34 Values used: 35 36 atom Coordination number R0_AB[au] C6 C8 37 C 3.329 2.750 47.98 1387.67 38 C 3.328 2.750 48.00 1388.19 39 C 3.329 2.750 47.98 1387.67 40 C 3.328 2.750 48.00 1388.19 41 42 Molecular C6 ( Ry / a.u.^6 ) = 767.83 43 44 45 gamma-point specific algorithms are used 46 47 Subspace diagonalization in iterative solution of the eigenvalue problem: 48 a serial algorithm will be used 49 50 51 G-vector sticks info 52 -------------------- 53 sticks: dense smooth PW G-vecs: dense smooth PW 54 Sum 301 109 31 10915 2349 287 55 56 57 58 bravais-lattice index = 4 59 lattice parameter (alat) = 4.6600 a.u. 60 unit-cell volume = 227.8567 (a.u.)^3 61 number of atoms/cell = 4 62 number of atomic types = 1 63 number of electrons = 16.00 64 number of Kohn-Sham states= 12 65 kinetic-energy cutoff = 18.0000 Ry 66 charge density cutoff = 200.0000 Ry 67 convergence threshold = 1.0E-06 68 mixing beta = 0.5000 69 number of iterations used = 8 plain mixing 70 Exchange-correlation= SLA PW PBE PBE 71 ( 1 4 3 4 0 0 0) 72 73 celldm(1)= 4.660000 celldm(2)= 0.000000 celldm(3)= 2.600000 74 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 75 76 crystal axes: (cart. coord. in units of alat) 77 a(1) = ( 1.000000 0.000000 0.000000 ) 78 a(2) = ( -0.500000 0.866025 0.000000 ) 79 a(3) = ( 0.000000 0.000000 2.600000 ) 80 81 reciprocal axes: (cart. coord. in units 2 pi/alat) 82 b(1) = ( 1.000000 0.577350 0.000000 ) 83 b(2) = ( 0.000000 1.154701 0.000000 ) 84 b(3) = ( 0.000000 0.000000 0.384615 ) 85 86 87 PseudoPot. # 1 for C read from file: 88 /benchmarks/test-suite/..//pseudo/C.pbe-van_bm.UPF 89 MD5 check sum: 221bd0865b555dfe45f643e49cead3b6 90 Pseudo is Ultrasoft, Zval = 4.0 91 Generated by new atomic code, or converted to UPF format 92 Using radial grid of 721 points, 4 beta functions with: 93 l(1) = 0 94 l(2) = 0 95 l(3) = 1 96 l(4) = 1 97 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 98 99 100 atomic species valence mass pseudopotential 101 C 4.00 12.00000 C ( 1.00) 102 103 24 Sym. Ops., with inversion, found (12 have fractional translation) 104 105 106 107 Cartesian axes 108 109 site n. atom positions (alat units) 110 1 C tau( 1) = ( -0.5000000 0.8660254 1.9500000 ) 111 2 C tau( 2) = ( 0.5000005 0.2886748 1.9500000 ) 112 3 C tau( 3) = ( -0.5000000 0.8660254 0.6500000 ) 113 4 C tau( 4) = ( -0.0000005 0.5773506 0.6500000 ) 114 115 number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 116 cart. coord. in units 2pi/alat 117 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 118 119 Dense grid: 5458 G-vectors FFT dimensions: ( 24, 24, 60) 120 121 Smooth grid: 1175 G-vectors FFT dimensions: ( 15, 15, 36) 122 123 Estimated max dynamical RAM per process > 9.41 MB 124 125 Initial potential from superposition of free atoms 126 127 starting charge 15.99984, renormalised to 16.00000 128 Starting wfcs are 16 randomized atomic wfcs 129 130 total cpu time spent up to now is 0.2 secs 131 132 Self-consistent Calculation 133 134 iteration # 1 ecut= 18.00 Ry beta= 0.50 135 Davidson diagonalization with overlap 136 ethr = 1.00E-02, avg # of iterations = 3.0 137 138 total cpu time spent up to now is 1.2 secs 139 140 total energy = -44.17811611 Ry 141 Harris-Foulkes estimate = -44.44632956 Ry 142 estimated scf accuracy < 0.67592845 Ry 143 144 iteration # 2 ecut= 18.00 Ry beta= 0.50 145 Davidson diagonalization with overlap 146 ethr = 4.22E-03, avg # of iterations = 2.0 147 148 total cpu time spent up to now is 1.2 secs 149 150 total energy = -44.17605980 Ry 151 Harris-Foulkes estimate = -44.21022851 Ry 152 estimated scf accuracy < 0.09638631 Ry 153 154 iteration # 3 ecut= 18.00 Ry beta= 0.50 155 Davidson diagonalization with overlap 156 ethr = 6.02E-04, avg # of iterations = 2.0 157 158 total cpu time spent up to now is 1.2 secs 159 160 total energy = -44.18464086 Ry 161 Harris-Foulkes estimate = -44.18454221 Ry 162 estimated scf accuracy < 0.00295111 Ry 163 164 iteration # 4 ecut= 18.00 Ry beta= 0.50 165 Davidson diagonalization with overlap 166 ethr = 1.84E-05, avg # of iterations = 1.0 167 168 total cpu time spent up to now is 1.2 secs 169 170 total energy = -44.18477320 Ry 171 Harris-Foulkes estimate = -44.18475777 Ry 172 estimated scf accuracy < 0.00001563 Ry 173 174 iteration # 5 ecut= 18.00 Ry beta= 0.50 175 Davidson diagonalization with overlap 176 ethr = 9.77E-08, avg # of iterations = 3.0 177 178 total cpu time spent up to now is 1.3 secs 179 180 End of self-consistent calculation 181 182 k = 0.0000 0.0000 0.0000 ( 144 PWs) bands (ev): 183 184 -11.7021 -11.2390 -0.8842 1.6711 5.7089 5.7090 5.8642 5.8642 185 12.1734 16.7939 16.7939 16.8277 186 187 the Fermi energy is 9.9674 ev 188 189! total energy = -44.18478593 Ry 190 Harris-Foulkes estimate = -44.18477781 Ry 191 estimated scf accuracy < 0.00000051 Ry 192 193 The total energy is the sum of the following terms: 194 195 one-electron contribution = -6.74572555 Ry 196 hartree contribution = 12.73927070 Ry 197 xc contribution = -14.27895272 Ry 198 ewald contribution = -35.87244982 Ry 199 DFT-D3 Dispersion = -0.02692854 Ry 200 smearing contrib. (-TS) = -0.00000000 Ry 201 202 convergence has been achieved in 5 iterations 203 204 Forces acting on atoms (cartesian axes, Ry/au): 205 206 atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000 207 atom 2 type 1 force = -0.00000000 0.00000000 0.00000000 208 atom 3 type 1 force = -0.00000000 0.00000000 -0.00000000 209 atom 4 type 1 force = 0.00000000 -0.00000000 0.00000000 210 211 Total force = 0.000000 Total SCF correction = 0.000112 212 213 214 Computing stress (Cartesian axis) and pressure 215 216 total stress (Ry/bohr**3) (kbar) P= -360.46 217 -0.00267842 0.00000000 0.00000000 -394.01 0.00 0.00 218 0.00000000 -0.00267842 0.00000000 0.00 -394.01 0.00 219 0.00000000 0.00000000 -0.00199430 0.00 0.00 -293.37 220 221 222 Writing output data file ./pwscf.save/ 223