1 2 Program PWSCF v.6.5 starts on 9Apr2020 at 16:53:16 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 Waiting for input... 17 Reading input from standard input 18 19 Current dimensions of program PWSCF are: 20 Max number of different atomic species (ntypx) = 10 21 Max number of k-points (npk) = 40000 22 Max angular momentum in pseudopotentials (lmaxx) = 3 23 24 Atomic positions and unit cell read from directory: 25 ./diam.save/ 26 27 file C.UPF: wavefunction(s) 3d renormalized 28 29 Subspace diagonalization in iterative solution of the eigenvalue problem: 30 a serial algorithm will be used 31 32 33 G-vector sticks info 34 -------------------- 35 sticks: dense smooth PW G-vecs: dense smooth PW 36 Sum 121 121 43 893 893 181 37 38 39 40 bravais-lattice index = 2 41 lattice parameter (alat) = 6.6400 a.u. 42 unit-cell volume = 73.1887 (a.u.)^3 43 number of atoms/cell = 2 44 number of atomic types = 1 45 number of electrons = 8.00 46 number of Kohn-Sham states= 12 47 kinetic-energy cutoff = 20.0000 Ry 48 charge density cutoff = 80.0000 Ry 49 Exchange-correlation= SLA PZ NOGX NOGC 50 ( 1 1 0 0 0 0 0) 51 52 celldm(1)= 6.640000 celldm(2)= 0.000000 celldm(3)= 0.000000 53 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 54 55 crystal axes: (cart. coord. in units of alat) 56 a(1) = ( -0.500000 0.000000 0.500000 ) 57 a(2) = ( 0.000000 0.500000 0.500000 ) 58 a(3) = ( -0.500000 0.500000 0.000000 ) 59 60 reciprocal axes: (cart. coord. in units 2 pi/alat) 61 b(1) = ( -1.000000 -1.000000 1.000000 ) 62 b(2) = ( 1.000000 1.000000 1.000000 ) 63 b(3) = ( -1.000000 1.000000 -1.000000 ) 64 65 66 PseudoPot. # 1 for C read from file: 67 ../../pseudo/C.UPF 68 MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53 69 Pseudo is Norm-conserving, Zval = 4.0 70 Generated by new atomic code, or converted to UPF format 71 Using radial grid of 461 points, 2 beta functions with: 72 l(1) = 0 73 l(2) = 1 74 75 atomic species valence mass pseudopotential 76 C 4.00 12.01078 C ( 1.00) 77 78 48 Sym. Ops., with inversion, found (24 have fractional translation) 79 80 81 82 Cartesian axes 83 84 site n. atom positions (alat units) 85 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 86 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 87 88 number of k points= 5 89 cart. coord. in units 2pi/alat 90 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.4000000 91 k( 2) = ( -0.5000000 0.5000000 0.5000000), wk = 0.4000000 92 k( 3) = ( -0.2000000 0.4000000 0.0000000), wk = 0.4000000 93 k( 4) = ( 0.8000000 0.6000000 0.2000000), wk = 0.4000000 94 k( 5) = ( 0.3000000 -0.1000000 -0.5000000), wk = 0.4000000 95 96 Dense grid: 893 G-vectors FFT dimensions: ( 16, 16, 16) 97 98 Estimated max dynamical RAM per process > 0.59 MB 99 100 The potential is recalculated from file : 101 ./diam.save/charge-density 102 103 Starting wfcs are 18 randomized atomic wfcs 104 105 Band Structure Calculation 106 Davidson diagonalization with overlap 107 108 ethr = 1.25E-12, avg # of iterations = 18.4 109 110 total cpu time spent up to now is 0.3 secs 111 112 End of band structure calculation 113 114 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 115 116 -8.0860 14.5914 14.5914 14.5914 21.1054 21.1054 21.1054 27.9252 117 33.4232 41.1369 41.1369 42.0957 118 119 k =-0.5000 0.5000 0.5000 ( 108 PWs) bands (ev): 120 121 -1.9534 0.4090 12.1030 12.1030 23.3597 23.6479 23.6479 31.2485 122 37.7492 40.4997 41.8216 41.8216 123 124 k =-0.2000 0.4000 0.0000 ( 114 PWs) bands (ev): 125 126 -6.1846 9.4597 10.1143 12.8472 21.1390 24.8888 25.5630 27.3838 127 35.0764 36.6902 39.8244 46.2100 128 129 k = 0.8000 0.6000 0.2000 ( 109 PWs) bands (ev): 130 131 -0.6652 2.2573 6.9099 9.0459 22.1283 26.2937 28.4784 30.6782 132 34.3063 40.9929 42.6057 45.6154 133 134 k = 0.3000-0.1000-0.5000 ( 109 PWs) bands (ev): 135 136 -4.7787 6.4466 9.2899 11.9411 22.3934 25.0148 26.8974 27.8120 137 36.3178 36.9923 40.9972 45.5423 138 139 highest occupied, lowest unoccupied level (ev): 14.5914 21.1054 140 141 Writing output data file ./diam.save/ 142 143 init_run : 0.02s CPU 0.02s WALL ( 1 calls) 144 electrons : 0.15s CPU 0.15s WALL ( 1 calls) 145 146 Called by init_run: 147 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 148 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 149 hinit0 : 0.02s CPU 0.02s WALL ( 1 calls) 150 151 Called by electrons: 152 c_bands : 0.15s CPU 0.15s WALL ( 1 calls) 153 v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) 154 155 Called by c_bands: 156 init_us_2 : 0.00s CPU 0.00s WALL ( 5 calls) 157 cegterg : 0.13s CPU 0.14s WALL ( 6 calls) 158 159 Called by sum_band: 160 161 Called by *egterg: 162 cdiaghg : 0.03s CPU 0.03s WALL ( 97 calls) 163 h_psi : 0.11s CPU 0.11s WALL ( 103 calls) 164 g_psi : 0.00s CPU 0.00s WALL ( 92 calls) 165 166 Called by h_psi: 167 h_psi:calbec : 0.00s CPU 0.00s WALL ( 103 calls) 168 vloc_psi : 0.10s CPU 0.11s WALL ( 103 calls) 169 add_vuspsi : 0.00s CPU 0.00s WALL ( 103 calls) 170 171 General routines 172 calbec : 0.00s CPU 0.00s WALL ( 103 calls) 173 fft : 0.00s CPU 0.00s WALL ( 3 calls) 174 fftw : 0.10s CPU 0.10s WALL ( 1610 calls) 175 davcio : 0.00s CPU 0.00s WALL ( 10 calls) 176 177 Parallel routines 178 179 PWSCF : 0.28s CPU 0.29s WALL 180 181 182 This run was terminated on: 16:53:16 9Apr2020 183 184=------------------------------------------------------------------------------= 185 JOB DONE. 186=------------------------------------------------------------------------------= 187