Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32: 1 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 gamma-point specific algorithms are used 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 1591 794 198 114643 40525 5074 Max 1594 797 199 114648 40530 5081 Sum 6369 3181 793 458581 162113 20303 bravais-lattice index = 6 lattice parameter (alat) = 20.0000 a.u. unit-cell volume = 9600.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) Effective Screening Medium Method ================================= Ordinary Periodic Boundary Conditions grid points for fit at edges = 4 celldm(1)= 20.000000 celldm(2)= 0.000000 celldm(3)= 1.200000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.200000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.833333 ) PseudoPot. # 1 for H read from file: /home/pietro/espresso-svn/pseudo/H.pbe-van_ak.UPF MD5 check sum: 077eb6d537518a38cb46c6de387227b7 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 PseudoPot. # 2 for O read from file: /home/pietro/espresso-svn/pseudo/O.pbe-van_ak.UPF MD5 check sum: 78c19812648e8988a0fe644b0f25305e Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential H 1.00 1.00794 H ( 1.00) O 6.00 55.84700 O ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.5000000 0.0000000 ) 2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 ) 3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 229291 G-vectors FFT dimensions: ( 96, 96, 120) Smooth grid: 81057 G-vectors FFT dimensions: ( 64, 64, 80) Estimated max dynamical RAM per process > 45.72Mb Estimated total allocated dynamical RAM > 182.89Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.002904 starting charge 7.99998, renormalised to 8.00000 negative rho (up, down): 2.904E-03 0.000E+00 Starting wfc are 6 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.7 secs per-process dynamical memory: 44.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 2.997E-03 0.000E+00 total cpu time spent up to now is 2.5 secs total energy = -34.38954823 Ry Harris-Foulkes estimate = -34.57127174 Ry estimated scf accuracy < 0.44378665 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.55E-03, avg # of iterations = 2.0 negative rho (up, down): 4.701E-03 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -34.42662386 Ry Harris-Foulkes estimate = -34.44037525 Ry estimated scf accuracy < 0.04574423 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.72E-04, avg # of iterations = 3.0 negative rho (up, down): 9.317E-03 0.000E+00 total cpu time spent up to now is 4.0 secs total energy = -34.42521480 Ry Harris-Foulkes estimate = -34.42923193 Ry estimated scf accuracy < 0.01327854 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 2.0 negative rho (up, down): 1.083E-02 0.000E+00 total cpu time spent up to now is 4.7 secs total energy = -34.42550204 Ry Harris-Foulkes estimate = -34.42677042 Ry estimated scf accuracy < 0.00292844 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 4.0 negative rho (up, down): 9.200E-03 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -34.42598328 Ry Harris-Foulkes estimate = -34.42600323 Ry estimated scf accuracy < 0.00003482 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 8.0 negative rho (up, down): 8.950E-03 0.000E+00 total cpu time spent up to now is 6.2 secs total energy = -34.42599023 Ry Harris-Foulkes estimate = -34.42599090 Ry estimated scf accuracy < 0.00001397 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.0 negative rho (up, down): 8.735E-03 0.000E+00 total cpu time spent up to now is 7.0 secs total energy = -34.42599125 Ry Harris-Foulkes estimate = -34.42599195 Ry estimated scf accuracy < 0.00000102 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 negative rho (up, down): 8.989E-03 0.000E+00 total cpu time spent up to now is 7.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10152 PWs) bands (ev): -25.2127 -12.9940 -9.1815 -7.1440 -1.0677 -0.0518 0.3743 0.4918 the Fermi energy is -6.7681 ev ! total energy = -34.42599076 Ry Harris-Foulkes estimate = -34.42599140 Ry estimated scf accuracy < 0.00000018 Ry The total energy is the sum of the following terms: one-electron contribution = -65.54740069 Ry hartree contribution = 34.21803352 Ry xc contribution = -8.40337317 Ry ewald contribution = 5.30185662 Ry smearing contrib. (-TS) = 0.00489296 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 2 force = -0.00183937 -0.00032390 -0.00154663 atom 2 type 1 force = 0.00089095 -0.00025885 0.00075437 atom 3 type 1 force = 0.00094842 0.00058274 0.00079226 Total force = 0.001366 Total SCF correction = 0.000074 Writing output data file H2O_pbc.save init_run : 1.59s CPU 1.69s WALL ( 1 calls) electrons : 5.59s CPU 5.97s WALL ( 1 calls) forces : 0.67s CPU 0.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.74s CPU 0.78s WALL ( 1 calls) Called by electrons: c_bands : 0.58s CPU 0.61s WALL ( 8 calls) sum_band : 1.39s CPU 1.49s WALL ( 8 calls) v_of_rho : 2.71s CPU 2.85s WALL ( 9 calls) newd : 0.71s CPU 0.76s WALL ( 9 calls) mix_rho : 0.31s CPU 0.33s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 17 calls) regterg : 0.56s CPU 0.60s WALL ( 8 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls) addusdens : 0.84s CPU 0.90s WALL ( 8 calls) Called by *egterg: h_psi : 0.43s CPU 0.48s WALL ( 39 calls) s_psi : 0.02s CPU 0.01s WALL ( 39 calls) g_psi : 0.00s CPU 0.00s WALL ( 30 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 38 calls) Called by h_psi: h_psi:pot : 0.43s CPU 0.48s WALL ( 39 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 39 calls) vloc_psi : 0.42s CPU 0.45s WALL ( 39 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 39 calls) General routines calbec : 0.02s CPU 0.03s WALL ( 51 calls) fft : 2.17s CPU 2.35s WALL ( 143 calls) ffts : 0.05s CPU 0.06s WALL ( 17 calls) fftw : 0.37s CPU 0.36s WALL ( 250 calls) interpolate : 0.36s CPU 0.39s WALL ( 17 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 1.19s CPU 1.35s WALL ( 410 calls) PWSCF : 7.95s CPU 8.50s WALL This run was terminated on: 10:32: 9 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=