Program PWSCF v.6.1 (svn rev. 13369) starts on 6Mar2020 at 10:24:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial version Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 109 109 43 701 701 181 Title: ex_Si bravais-lattice index = 2 lattice parameter (alat) = 3.8680 a.u. unit-cell volume = 14.4677 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 3.868000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: /site/tl/home/adegary/espresso/pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: 3686bff6734aab787fb18a3c8374d51f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 28 cart. coord. in units 2pi/alat k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0185185 k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0555556 k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0555556 k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0555556 k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0555556 k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0555556 k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0555556 k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.1111111 k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.1111111 k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.1111111 k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.1111111 k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0555556 k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.1111111 k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.1111111 k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.1111111 k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0555556 k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.1111111 k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0555556 k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0185185 k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0555556 k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0555556 k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0555556 k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0555556 k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.1111111 k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.1111111 k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0555556 k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0185185 k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0555556 Dense grid: 701 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.74MB Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.8 secs per-process dynamical memory: 2.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 1.0 secs total energy = -60.47484928 Ry Harris-Foulkes estimate = -61.27359555 Ry estimated scf accuracy < 0.58949201 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-03, avg # of iterations = 2.3 negative rho (up, down): 4.649E-04 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -60.57665466 Ry Harris-Foulkes estimate = -60.58930869 Ry estimated scf accuracy < 0.02771834 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 3.2 negative rho (up, down): 6.337E-04 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -60.58718878 Ry Harris-Foulkes estimate = -60.58744387 Ry estimated scf accuracy < 0.00019411 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 3.5 negative rho (up, down): 7.073E-04 0.000E+00 total cpu time spent up to now is 1.7 secs total energy = -60.58736180 Ry Harris-Foulkes estimate = -60.58735786 Ry estimated scf accuracy < 0.00000982 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.8 negative rho (up, down): 7.064E-04 0.000E+00 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k =-0.0833 0.0833 0.0833 ( 77 PWs) bands (ev): 108.4135 108.4135 114.4251 123.2042 k =-0.2500 0.2500-0.0833 ( 83 PWs) bands (ev): 99.7149 100.0451 110.9215 118.7625 k =-0.4167 0.4167-0.2500 ( 85 PWs) bands (ev): 93.4556 97.3246 98.8427 112.5064 k = 0.4167-0.4167 0.5833 ( 83 PWs) bands (ev): 91.5252 94.5480 98.7971 110.1466 k = 0.2500-0.2500 0.4167 ( 84 PWs) bands (ev): 91.9073 101.9672 102.6957 112.3636 k = 0.0833-0.0833 0.2500 ( 83 PWs) bands (ev): 97.8169 110.0098 114.3128 119.0598 k =-0.0833 0.4167 0.0833 ( 81 PWs) bands (ev): 87.8913 106.8382 113.2009 119.8543 k =-0.2500 0.5833-0.0833 ( 86 PWs) bands (ev): 82.5850 95.3949 108.8704 124.8944 k = 0.5833-0.2500 0.7500 ( 87 PWs) bands (ev): 82.9054 88.3081 104.8112 125.8721 k = 0.4167-0.0833 0.5833 ( 88 PWs) bands (ev): 84.8237 92.6599 101.8459 128.0336 k = 0.2500 0.0833 0.4167 ( 84 PWs) bands (ev): 89.8642 103.4767 104.3212 121.0826 k =-0.0833 0.7500 0.0833 ( 86 PWs) bands (ev): 77.1769 87.5742 122.2738 127.8020 k = 0.7500-0.0833 0.9167 ( 89 PWs) bands (ev): 78.3652 81.4799 119.1236 128.4985 k = 0.5833 0.0833 0.7500 ( 89 PWs) bands (ev): 81.2059 84.7098 107.6335 131.3274 k = 0.4167 0.2500 0.5833 ( 85 PWs) bands (ev): 87.3421 93.6052 100.7173 117.9737 k =-0.0833-0.9167 0.0833 ( 90 PWs) bands (ev): 77.2609 80.8886 125.2689 129.8402 k =-0.2500-0.7500-0.0833 ( 84 PWs) bands (ev): 78.6976 87.4089 114.5918 127.7815 k =-0.0833-0.5833 0.0833 ( 83 PWs) bands (ev): 80.7922 96.5903 117.6353 124.0990 k =-0.2500 0.2500 0.2500 ( 83 PWs) bands (ev): 100.6613 100.6613 103.7932 112.9004 k =-0.4167 0.4167 0.0833 ( 83 PWs) bands (ev): 90.6394 97.3900 99.0692 124.9047 k = 0.4167-0.4167 0.9167 ( 87 PWs) bands (ev): 84.0245 88.7050 101.7528 132.6818 k = 0.2500-0.2500 0.7500 ( 89 PWs) bands (ev): 80.4815 87.9663 109.3403 127.8258 k =-0.2500 0.5833 0.2500 ( 85 PWs) bands (ev): 84.5891 95.0629 105.7954 119.1606 k = 0.5833-0.2500 1.0833 ( 88 PWs) bands (ev): 80.7167 86.5088 108.6415 128.3381 k = 0.4167-0.0833 0.9167 ( 90 PWs) bands (ev): 79.6672 82.0237 115.0073 125.7642 k =-0.2500-1.0833 0.2500 ( 90 PWs) bands (ev): 79.7124 82.7716 111.9465 134.2740 k =-0.4167 0.4167 0.4167 ( 89 PWs) bands (ev): 96.6367 97.6675 97.6675 104.3098 k = 0.4167-0.4167 1.2500 ( 88 PWs) bands (ev): 86.4951 91.0092 100.4377 120.9223 highest occupied level (ev): 134.2740 ! total energy = -60.58736386 Ry Harris-Foulkes estimate = -60.58736388 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -1127.279094 Ry The total energy is the sum of the following terms: one-electron contribution = 76.71854765 Ry hartree contribution = 0.59852589 Ry xc contribution = -18.23106776 Ry ewald contribution = -44.56503044 Ry one-center paw contrib. = -75.10833921 Ry convergence has been achieved in 5 iterations Writing output data file ex_Si.save init_run : 0.48s CPU 0.49s WALL ( 1 calls) electrons : 1.11s CPU 1.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.03s WALL ( 1 calls) potinit : 0.16s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 0.29s CPU 0.30s WALL ( 5 calls) sum_band : 0.04s CPU 0.04s WALL ( 5 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 6 calls) newd : 0.00s CPU 0.00s WALL ( 6 calls) PAW_pot : 0.91s CPU 0.94s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 308 calls) cegterg : 0.28s CPU 0.29s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 140 calls) addusdens : 0.00s CPU 0.00s WALL ( 5 calls) Called by *egterg: h_psi : 0.22s CPU 0.23s WALL ( 625 calls) s_psi : 0.01s CPU 0.01s WALL ( 625 calls) g_psi : 0.00s CPU 0.00s WALL ( 457 calls) cdiaghg : 0.03s CPU 0.04s WALL ( 597 calls) Called by h_psi: h_psi:pot : 0.22s CPU 0.23s WALL ( 625 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 625 calls) vloc_psi : 0.20s CPU 0.21s WALL ( 625 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 625 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 765 calls) fft : 0.00s CPU 0.00s WALL ( 77 calls) fftw : 0.19s CPU 0.20s WALL ( 4914 calls) davcio : 0.00s CPU 0.00s WALL ( 28 calls) PWSCF : 2.00s CPU 2.48s WALL This run was terminated on: 10:24:52 6Mar2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=