Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:46: 2 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 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 Presently no symmetry can be used with electric field file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized file HUSPBE.RRKJ3: wavefunction(s) nX renormalized 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 1072 1072 271 37384 37384 4657 Max 1073 1073 274 37389 37389 4658 Sum 2145 2145 545 74773 74773 9315 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (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 = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA -PW -PBX -PBC -NONE ( 1 4 3 4 0 0) celldm(1)= 15.000000 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for O read from file: /home/pietro/espresso-svn/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /home/pietro/espresso-svn/pseudo/HUSPBE.RRKJ3 MD5 check sum: f4d00379d62f7fb62c40af863c256602 Pseudo is Ultrasoft, Zval = 1.0 RRKJ3 Ultrasoft PP, generated by Andrea Dal Corso code Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O ( 1.00) H 1.00 1.00794 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0970059 0.0000000 0.0781087 ) 3 H tau( 3) = ( -0.0970059 0.0000000 0.0781087 ) number of k points= 1 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 37387 G-vectors FFT dimensions: ( 54, 54, 54) Estimated max dynamical RAM per process > 16.20MB Estimated total allocated dynamical RAM > 32.39MB Initial potential from superposition of free atoms Check: negative starting charge= -0.001749 starting charge 7.80759, renormalised to 8.00000 negative rho (up, down): 1.792E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole -0.3066 Ry au, -0.7793 Debye Dipole field -0.0011 Ry au, Potential amp. 0.0308 Ry Total length 13.5000 bohr Starting wfc are 6 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.7 secs per-process dynamical memory: 21.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 9.248E-03 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.5749 Ry au, 1.4612 Debye Dipole field 0.0021 Ry au, Potential amp. -0.0578 Ry Total length 13.5000 bohr total cpu time spent up to now is 0.9 secs total energy = -34.06713077 Ry Harris-Foulkes estimate = -34.58932328 Ry estimated scf accuracy < 0.67375864 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-03, avg # of iterations = 2.0 negative rho (up, down): 1.165E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.4087 Ry au, 1.0389 Debye Dipole field 0.0015 Ry au, Potential amp. -0.0411 Ry Total length 13.5000 bohr total cpu time spent up to now is 1.0 secs total energy = -34.15427259 Ry Harris-Foulkes estimate = -34.39266471 Ry estimated scf accuracy < 0.48381726 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-03, avg # of iterations = 2.0 negative rho (up, down): 3.647E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.6931 Ry au, 1.7618 Debye Dipole field 0.0026 Ry au, Potential amp. -0.0697 Ry Total length 13.5000 bohr total cpu time spent up to now is 1.2 secs total energy = -34.26085543 Ry Harris-Foulkes estimate = -34.27138695 Ry estimated scf accuracy < 0.02007018 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 7.0 negative rho (up, down): 3.910E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7107 Ry au, 1.8064 Debye Dipole field 0.0026 Ry au, Potential amp. -0.0714 Ry Total length 13.5000 bohr total cpu time spent up to now is 1.4 secs total energy = -34.26519131 Ry Harris-Foulkes estimate = -34.26515118 Ry estimated scf accuracy < 0.00017357 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 12.0 negative rho (up, down): 4.090E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7167 Ry au, 1.8217 Debye Dipole field 0.0027 Ry au, Potential amp. -0.0721 Ry Total length 13.5000 bohr total cpu time spent up to now is 1.5 secs total energy = -34.26521232 Ry Harris-Foulkes estimate = -34.26518109 Ry estimated scf accuracy < 0.00000671 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-08, avg # of iterations = 2.0 negative rho (up, down): 4.091E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7172 Ry au, 1.8230 Debye Dipole field 0.0027 Ry au, Potential amp. -0.0721 Ry Total length 13.5000 bohr total cpu time spent up to now is 1.7 secs total energy = -34.26521268 Ry Harris-Foulkes estimate = -34.26521023 Ry estimated scf accuracy < 0.00000052 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-09, avg # of iterations = 2.0 negative rho (up, down): 4.093E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7172 Ry au, 1.8230 Debye Dipole field 0.0027 Ry au, Potential amp. -0.0721 Ry Total length 13.5000 bohr total cpu time spent up to now is 1.8 secs total energy = -34.26521277 Ry Harris-Foulkes estimate = -34.26521275 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-10, avg # of iterations = 2.0 negative rho (up, down): 4.092E-02 0.000E+00 Adding external electric field Computed dipole along edir(3) : Dipole 0.7172 Ry au, 1.8230 Debye Dipole field 0.0027 Ry au, Potential amp. -0.0721 Ry Total length 13.5000 bohr total cpu time spent up to now is 1.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4658 PWs) bands (ev): -24.8123 -12.5153 -8.9553 -6.8277 -1.5698 0.3816 0.7898 0.9857 the Fermi energy is -5.3277 ev ! total energy = -34.26521278 Ry Harris-Foulkes estimate = -34.26521285 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -57.73459214 Ry hartree contribution = 30.34771916 Ry xc contribution = -8.37144355 Ry ewald contribution = 1.49118840 Ry electric field correction = 0.00191534 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file water.save init_run : 0.64s CPU 0.65s WALL ( 1 calls) electrons : 1.21s CPU 1.22s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 0.38s CPU 0.39s WALL ( 8 calls) sum_band : 0.18s CPU 0.19s WALL ( 8 calls) v_of_rho : 0.54s CPU 0.54s WALL ( 9 calls) newd : 0.11s CPU 0.11s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 17 calls) regterg : 0.38s CPU 0.38s WALL ( 8 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 8 calls) addusdens : 0.10s CPU 0.10s WALL ( 8 calls) Called by *egterg: h_psi : 0.30s CPU 0.31s WALL ( 44 calls) s_psi : 0.01s CPU 0.01s WALL ( 44 calls) g_psi : 0.00s CPU 0.00s WALL ( 35 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 43 calls) Called by h_psi: h_psi:pot : 0.30s CPU 0.31s WALL ( 44 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 44 calls) vloc_psi : 0.29s CPU 0.29s WALL ( 44 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 44 calls) General routines calbec : 0.02s CPU 0.02s WALL ( 52 calls) fft : 0.22s CPU 0.21s WALL ( 115 calls) fftw : 0.30s CPU 0.30s WALL ( 254 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.08s CPU 0.08s WALL ( 369 calls) PWSCF : 1.96s CPU 1.98s WALL This run was terminated on: 9:46: 4 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=