Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 10:32: 9 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 ================================= Boundary Conditions: Vacuum-Slab-Vacuum 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 1.9 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 = 6.0 negative rho (up, down): 2.982E-03 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -34.39090110 Ry Harris-Foulkes estimate = -34.57070629 Ry estimated scf accuracy < 0.43874519 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.48E-03, avg # of iterations = 2.0 negative rho (up, down): 4.791E-03 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -34.42174292 Ry Harris-Foulkes estimate = -34.43846207 Ry estimated scf accuracy < 0.05096644 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 5.0 negative rho (up, down): 7.977E-03 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -34.42435213 Ry Harris-Foulkes estimate = -34.42912535 Ry estimated scf accuracy < 0.01420422 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 2.0 negative rho (up, down): 1.120E-02 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -34.42432773 Ry Harris-Foulkes estimate = -34.42768046 Ry estimated scf accuracy < 0.00707037 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.84E-05, avg # of iterations = 4.0 negative rho (up, down): 9.661E-03 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -34.42567639 Ry Harris-Foulkes estimate = -34.42568975 Ry estimated scf accuracy < 0.00009759 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 13.0 negative rho (up, down): 8.994E-03 0.000E+00 total cpu time spent up to now is 7.0 secs total energy = -34.42569046 Ry Harris-Foulkes estimate = -34.42569868 Ry estimated scf accuracy < 0.00010308 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 1.0 negative rho (up, down): 8.721E-03 0.000E+00 total cpu time spent up to now is 7.9 secs total energy = -34.42562621 Ry Harris-Foulkes estimate = -34.42569094 Ry estimated scf accuracy < 0.00009263 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 3.0 negative rho (up, down): 8.705E-03 0.000E+00 total cpu time spent up to now is 8.8 secs total energy = -34.42566166 Ry Harris-Foulkes estimate = -34.42572696 Ry estimated scf accuracy < 0.00023422 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 2.0 negative rho (up, down): 8.745E-03 0.000E+00 total cpu time spent up to now is 9.9 secs total energy = -34.42566998 Ry Harris-Foulkes estimate = -34.42567489 Ry estimated scf accuracy < 0.00005232 Ry iteration # 10 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.54E-07, avg # of iterations = 1.0 negative rho (up, down): 8.803E-03 0.000E+00 total cpu time spent up to now is 10.8 secs total energy = -34.42566342 Ry Harris-Foulkes estimate = -34.42567041 Ry estimated scf accuracy < 0.00003769 Ry iteration # 11 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 1.0 negative rho (up, down): 8.851E-03 0.000E+00 total cpu time spent up to now is 11.8 secs total energy = -34.42566376 Ry Harris-Foulkes estimate = -34.42566488 Ry estimated scf accuracy < 0.00001457 Ry iteration # 12 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.82E-07, avg # of iterations = 1.0 negative rho (up, down): 8.889E-03 0.000E+00 total cpu time spent up to now is 12.6 secs total energy = -34.42566378 Ry Harris-Foulkes estimate = -34.42566390 Ry estimated scf accuracy < 0.00001076 Ry iteration # 13 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 1.0 negative rho (up, down): 8.921E-03 0.000E+00 total cpu time spent up to now is 13.6 secs total energy = -34.42566143 Ry Harris-Foulkes estimate = -34.42566382 Ry estimated scf accuracy < 0.00000988 Ry iteration # 14 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 1.0 negative rho (up, down): 8.931E-03 0.000E+00 total cpu time spent up to now is 14.8 secs total energy = -34.42566176 Ry Harris-Foulkes estimate = -34.42566215 Ry estimated scf accuracy < 0.00000359 Ry iteration # 15 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 2.0 negative rho (up, down): 8.944E-03 0.000E+00 total cpu time spent up to now is 15.7 secs total energy = -34.42566242 Ry Harris-Foulkes estimate = -34.42566311 Ry estimated scf accuracy < 0.00000239 Ry iteration # 16 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 1.0 negative rho (up, down): 8.990E-03 0.000E+00 total cpu time spent up to now is 16.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10152 PWs) bands (ev): -25.3091 -13.0903 -9.2755 -7.2389 -1.1881 -0.1532 0.2664 0.3675 the Fermi energy is -6.8630 ev ! total energy = -34.42566212 Ry Harris-Foulkes estimate = -34.42566257 Ry estimated scf accuracy < 0.00000066 Ry The total energy is the sum of the following terms: one-electron contribution = -57.39546986 Ry hartree contribution = 30.11030840 Ry xc contribution = -8.40234730 Ry ewald contribution = 1.25695368 Ry smearing contrib. (-TS) = 0.00489296 Ry convergence has been achieved in 16 iterations Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 2 force = -0.00185922 -0.00031146 -0.00053426 atom 2 type 1 force = 0.00092020 -0.00048081 0.00050246 atom 3 type 1 force = 0.00093902 0.00079228 0.00051135 Total force = 0.001331 Total SCF correction = 0.000180 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file H2O_bc1.save init_run : 1.74s CPU 1.81s WALL ( 1 calls) electrons : 12.53s CPU 15.12s WALL ( 1 calls) forces : 0.82s CPU 0.98s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.82s CPU 0.85s WALL ( 1 calls) Called by electrons: c_bands : 0.96s CPU 1.16s WALL ( 16 calls) sum_band : 2.89s CPU 3.34s WALL ( 16 calls) v_of_rho : 6.46s CPU 7.78s WALL ( 17 calls) newd : 1.34s CPU 1.61s WALL ( 17 calls) mix_rho : 0.73s CPU 0.87s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 33 calls) regterg : 0.94s CPU 1.13s WALL ( 16 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls) addusdens : 1.72s CPU 1.97s WALL ( 16 calls) Called by *egterg: h_psi : 0.76s CPU 0.90s WALL ( 63 calls) s_psi : 0.03s CPU 0.02s WALL ( 63 calls) g_psi : 0.00s CPU 0.00s WALL ( 46 calls) rdiaghg : 0.00s CPU 0.01s WALL ( 62 calls) Called by h_psi: h_psi:pot : 0.76s CPU 0.90s WALL ( 63 calls) h_psi:calbec : 0.04s CPU 0.04s WALL ( 63 calls) vloc_psi : 0.70s CPU 0.83s WALL ( 63 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 63 calls) General routines calbec : 0.05s CPU 0.06s WALL ( 83 calls) fft : 4.32s CPU 5.60s WALL ( 272 calls) ffts : 0.10s CPU 0.17s WALL ( 33 calls) fftw : 0.56s CPU 0.73s WALL ( 432 calls) interpolate : 0.76s CPU 0.89s WALL ( 33 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 2.52s CPU 3.72s WALL ( 737 calls) PWSCF : 15.22s CPU 18.09s WALL This run was terminated on: 10:32:27 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=