Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15: 8:46 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 Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 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 126 126 42 1365 1365 264 Max 127 127 43 1368 1368 267 Sum 253 253 85 2733 2733 531 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (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 = 18.0000 Ry charge density cutoff = 72.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.200000 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: /home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 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= 10 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000 k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000 k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000 k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000 k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000 k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000 k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000 Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 1.01MB Estimated total allocated dynamical RAM > 2.01MB Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.84097902 Ry Harris-Foulkes estimate = -15.86196351 Ry estimated scf accuracy < 0.06138430 Ry iteration # 2 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.1 secs total energy = -15.84406671 Ry Harris-Foulkes estimate = -15.84437190 Ry estimated scf accuracy < 0.00214543 Ry iteration # 3 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.1 secs total energy = -15.84451033 Ry Harris-Foulkes estimate = -15.84454240 Ry estimated scf accuracy < 0.00007065 Ry iteration # 4 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-07, avg # of iterations = 2.2 total cpu time spent up to now is 0.1 secs total energy = -15.84452622 Ry Harris-Foulkes estimate = -15.84452930 Ry estimated scf accuracy < 0.00000678 Ry iteration # 5 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs total energy = -15.84452724 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-10, avg # of iterations = 2.6 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 335 PWs) bands (ev): -5.6039 4.6467 5.9568 5.9568 k = 0.1250 0.1250 0.3750 ( 338 PWs) bands (ev): -5.0584 3.0175 4.9012 4.9909 k = 0.1250 0.1250 0.6250 ( 337 PWs) bands (ev): -3.9883 1.3106 3.5165 3.9919 k = 0.1250 0.1250 0.8750 ( 343 PWs) bands (ev): -2.4615 -0.5936 2.7226 3.5069 k = 0.1250 0.3750 0.3750 ( 341 PWs) bands (ev): -4.5395 1.5909 3.8905 5.4637 k = 0.1250 0.3750 0.6250 ( 340 PWs) bands (ev): -3.5491 0.3750 2.8565 4.2745 k = 0.1250 0.3750 0.8750 ( 347 PWs) bands (ev): -2.2719 -0.7033 2.0783 3.2106 k = 0.1250 0.6250 0.6250 ( 344 PWs) bands (ev): -2.8220 -0.4390 2.1614 4.3230 k = 0.3750 0.3750 0.3750 ( 350 PWs) bands (ev): -4.0849 0.2304 5.1432 5.1432 k = 0.3750 0.3750 0.6250 ( 343 PWs) bands (ev): -3.3347 -0.5842 3.9340 4.6556 highest occupied level (ev): 5.9568 ! total energy = -15.84452726 Ry Harris-Foulkes estimate = -15.84452726 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 4.79352707 Ry hartree contribution = 1.07664111 Ry xc contribution = -4.81493678 Ry ewald contribution = -16.89975867 Ry convergence has been achieved in 6 iterations Writing output data file si.save init_run : 0.02s CPU 0.03s WALL ( 1 calls) electrons : 0.08s CPU 0.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.06s CPU 0.06s WALL ( 7 calls) sum_band : 0.02s CPU 0.02s WALL ( 7 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 150 calls) cegterg : 0.05s CPU 0.06s WALL ( 70 calls) Called by sum_band: Called by *egterg: h_psi : 0.04s CPU 0.05s WALL ( 213 calls) g_psi : 0.00s CPU 0.00s WALL ( 133 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 193 calls) Called by h_psi: h_psi:pot : 0.04s CPU 0.04s WALL ( 213 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 213 calls) vloc_psi : 0.04s CPU 0.04s WALL ( 213 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 213 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 213 calls) fft : 0.00s CPU 0.00s WALL ( 29 calls) fftw : 0.04s CPU 0.04s WALL ( 1954 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.01s CPU 0.01s WALL ( 1983 calls) PWSCF : 0.16s CPU 0.16s WALL This run was terminated on: 15: 8:46 7Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=