Program PWSCF v.6.3 starts on 9May2019 at 2: 5: 7 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 12 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 12 Reading input from espresso.in 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-n-kjpaw.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 49 15 1212 809 135 Max 68 50 16 1214 812 137 Sum 793 595 187 14553 9721 1639 Title: Si_6.3(SCF) bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3024 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 220.0000 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)= 10.200005 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: /path/Si.pbe-n-kjpaw.UPF MD5 check sum: f9959184b96dc851e9506cde6c9b642c Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution) 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) Starting magnetic structure atomic species magnetization Si 0.200 48 Sym. Ops., with inversion, found (24 have fractional translation) 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= 3 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000 k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000 Dense grid: 14553 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 9721 G-vectors FFT dimensions: ( 32, 32, 32) Estimated max dynamical RAM per process > 2.90 MB Estimated total dynamical RAM > 34.83 MB Generating pointlists ... new r_m : 0.1786 (alat units) 1.8219 (a.u.) for type 1 Check: negative core charge= -0.000001 Initial potential from superposition of free atoms starting charge 7.99888, renormalised to 8.00000 Starting wfcs are 8 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 0.8 secs Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 0.9 secs total energy = -93.25221826 Ry Harris-Foulkes estimate = -93.26377772 Ry estimated scf accuracy < 0.10541402 Ry total magnetization = 0.20 Bohr mag/cell absolute magnetization = 0.20 Bohr mag/cell iteration # 2 ecut= 42.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -93.26139061 Ry Harris-Foulkes estimate = -93.25899180 Ry estimated scf accuracy < 0.00507872 Ry total magnetization = 0.11 Bohr mag/cell absolute magnetization = 0.11 Bohr mag/cell iteration # 3 ecut= 42.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 1.5 total cpu time spent up to now is 1.1 secs total energy = -93.26258952 Ry Harris-Foulkes estimate = -93.26221189 Ry estimated scf accuracy < 0.00023779 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 4 ecut= 42.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.97E-06, avg # of iterations = 2.5 total cpu time spent up to now is 1.2 secs total energy = -93.26266142 Ry Harris-Foulkes estimate = -93.26266220 Ry estimated scf accuracy < 0.00001011 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 5 ecut= 42.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.3 secs total energy = -93.26266377 Ry Harris-Foulkes estimate = -93.26266377 Ry estimated scf accuracy < 0.00000167 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 6 ecut= 42.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 1.5 Magnetic moment per site: atom: 1 charge: 1.8435 magn: -0.0000 constr: 0.0000 atom: 2 charge: 1.8435 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 1.4 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -5.4479 6.7063 6.7063 6.7063 9.1552 9.1552 9.1552 10.2851 k = 0.5000-0.5000 0.5000 ( 1194 PWs) bands (ev): -3.0462 -0.4268 5.4608 5.4608 8.2589 9.8995 9.8995 14.3622 k = 0.0000-1.0000 0.0000 ( 1234 PWs) bands (ev): -1.2101 -1.2101 3.7367 3.7367 7.2627 7.2627 16.9142 16.9142 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -5.4478 6.7065 6.7065 6.7065 9.1552 9.1552 9.1552 10.2850 k = 0.5000-0.5000 0.5000 ( 1194 PWs) bands (ev): -3.0461 -0.4267 5.4609 5.4609 8.2590 9.8996 9.8996 14.3625 k = 0.0000-1.0000 0.0000 ( 1234 PWs) bands (ev): -1.2101 -1.2101 3.7369 3.7369 7.2629 7.2629 16.9140 16.9140 the Fermi energy is 6.9741 ev ! total energy = -93.26266394 Ry Harris-Foulkes estimate = -93.26266393 Ry estimated scf accuracy < 2.6E-09 Ry total all-electron energy = -1159.954400 Ry The total energy is the sum of the following terms: one-electron contribution = 5.99241782 Ry hartree contribution = 1.25062943 Ry xc contribution = -12.36256907 Ry ewald contribution = -16.89975085 Ry one-center paw contrib. = -71.24330029 Ry smearing contrib. (-TS) = -0.00009097 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 6 iterations Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 119.83 0.00081462 -0.00000000 -0.00000000 119.83 -0.00 -0.00 -0.00000000 0.00081462 0.00000000 -0.00 119.83 0.00 -0.00000000 0.00000000 0.00081462 -0.00 0.00 119.83 Writing output data file espresso.save/ init_run : 0.11s CPU 0.16s WALL ( 1 calls) electrons : 0.42s CPU 0.61s WALL ( 1 calls) stress : 0.04s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) hinit0 : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.11s WALL ( 6 calls) sum_band : 0.03s CPU 0.04s WALL ( 6 calls) v_of_rho : 0.07s CPU 0.10s WALL ( 7 calls) newd : 0.01s CPU 0.01s WALL ( 7 calls) PAW_pot : 0.28s CPU 0.40s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 84 calls) cegterg : 0.07s CPU 0.10s WALL ( 36 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 36 calls) addusdens : 0.01s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 0.06s CPU 0.08s WALL ( 110 calls) s_psi : 0.00s CPU 0.00s WALL ( 110 calls) g_psi : 0.00s CPU 0.00s WALL ( 68 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 104 calls) Called by h_psi: h_psi:pot : 0.06s CPU 0.08s WALL ( 110 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 110 calls) vloc_psi : 0.05s CPU 0.07s WALL ( 110 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 110 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 152 calls) fft : 0.03s CPU 0.05s WALL ( 194 calls) ffts : 0.00s CPU 0.00s WALL ( 26 calls) fftw : 0.06s CPU 0.08s WALL ( 1782 calls) interpolate : 0.00s CPU 0.00s WALL ( 14 calls) Parallel routines fft_scatt_xy : 0.01s CPU 0.01s WALL ( 2002 calls) fft_scatt_yz : 0.05s CPU 0.09s WALL ( 2002 calls) PWSCF : 1.08s CPU 1.51s WALL This run was terminated on: 2: 5: 8 9May2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=