Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:15:13 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 145 60 18 2350 605 102 Max 146 61 19 2353 606 104 Sum 583 241 73 9409 2421 411 bravais-lattice index = 2 lattice parameter (alat) = 7.5500 a.u. unit-cell volume = 107.5922 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-12 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.550000 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 Pt read from file: /home/pietro/espresso-svn/pseudo/Pt.rel-pbe-n-rrkjus.UPF MD5 check sum: f1163e321df7e874ff6c87b26313b9cd Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1277 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 2 l(4) = 2 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Pt 10.00 195.07800 Pt( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Pt tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.2500000 k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.7500000 Dense grid: 9409 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 2421 G-vectors FFT dimensions: ( 20, 20, 20) Estimated max dynamical RAM per process > 5.05Mb Estimated total allocated dynamical RAM > 20.19Mb Initial potential from superposition of free atoms starting charge 9.99986, renormalised to 10.00000 Starting wfc are 12 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 0.7 secs per-process dynamical memory: 10.1 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.5 total cpu time spent up to now is 0.9 secs total energy = -90.21399112 Ry Harris-Foulkes estimate = -90.21455752 Ry estimated scf accuracy < 0.00190135 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1.0 secs total energy = -90.21429831 Ry Harris-Foulkes estimate = -90.21444278 Ry estimated scf accuracy < 0.00031629 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1.1 secs total energy = -90.21437282 Ry Harris-Foulkes estimate = -90.21437323 Ry estimated scf accuracy < 0.00002739 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.2 secs total energy = -90.21437557 Ry Harris-Foulkes estimate = -90.21437556 Ry estimated scf accuracy < 0.00000007 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1.4 secs total energy = -90.21437568 Ry Harris-Foulkes estimate = -90.21437569 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.5 secs total energy = -90.21437568 Ry Harris-Foulkes estimate = -90.21437569 Ry estimated scf accuracy < 1.7E-09 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-11, avg # of iterations = 2.0 total cpu time spent up to now is 1.6 secs total energy = -90.21437569 Ry Harris-Foulkes estimate = -90.21437569 Ry estimated scf accuracy < 7.6E-12 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs total energy = -90.21437568 Ry Harris-Foulkes estimate = -90.21437568 Ry estimated scf accuracy < 1.6E-12 Ry iteration # 9 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k =-0.2500 0.2500 0.2500 ( 302 PWs) bands (ev): 8.9305 8.9305 12.7054 12.7054 12.9119 12.9119 14.1045 14.1045 15.2417 15.2417 15.8177 15.8177 29.8118 29.8118 34.7512 34.7512 38.2229 38.2229 k = 0.2500-0.2500 0.7500 ( 298 PWs) bands (ev): 10.8397 10.8397 11.8852 11.8852 13.3010 13.3010 14.8260 14.8260 16.8893 16.8893 19.5990 19.5990 23.8498 23.8498 30.2151 30.2151 32.4551 32.4551 the Fermi energy is 16.9877 ev ! total energy = -90.21437568 Ry Harris-Foulkes estimate = -90.21437568 Ry estimated scf accuracy < 1.6E-15 Ry The total energy is the sum of the following terms: one-electron contribution = 16.16438155 Ry hartree contribution = 4.16682734 Ry xc contribution = -49.81526546 Ry ewald contribution = -60.72664999 Ry smearing contrib. (-TS) = -0.00366913 Ry convergence has been achieved in 9 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 Writing output data file Pt_pbe.save init_run : 0.36s CPU 0.50s WALL ( 1 calls) electrons : 1.00s CPU 1.20s WALL ( 1 calls) forces : 0.05s CPU 0.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.28s CPU 0.33s WALL ( 10 calls) sum_band : 0.31s CPU 0.39s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 10 calls) newd : 0.31s CPU 0.35s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 44 calls) cegterg : 0.26s CPU 0.31s WALL ( 20 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.03s WALL ( 20 calls) addusdens : 0.22s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 0.10s CPU 0.17s WALL ( 65 calls) s_psi : 0.02s CPU 0.02s WALL ( 65 calls) g_psi : 0.00s CPU 0.00s WALL ( 43 calls) cdiaghg : 0.08s CPU 0.06s WALL ( 61 calls) Called by h_psi: h_psi:pot : 0.10s CPU 0.17s WALL ( 65 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 65 calls) vloc_psi : 0.09s CPU 0.13s WALL ( 65 calls) add_vuspsi : 0.00s CPU 0.02s WALL ( 65 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 93 calls) fft : 0.13s CPU 0.21s WALL ( 315 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 0.10s CPU 0.13s WALL ( 4372 calls) interpolate : 0.05s CPU 0.04s WALL ( 80 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 0.13s CPU 0.20s WALL ( 4767 calls) PWSCF : 1.64s CPU 2.00s WALL This run was terminated on: 13:15:15 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=