Program PWSCF v.6.3 starts on 19Jan2019 at 9:19:51 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 4 Reading input from lattice-ibrav1.in 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 file H.pz-vbc.UPF: wavefunction(s) 1S 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 197 197 47 4218 4218 524 Max 200 200 50 4224 4224 530 Sum 793 793 193 16879 16879 2103 bravais-lattice index = 1 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1000.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 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)= 10.000000 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 H read from file: /home/giannozz/q-e/test-suite/..//pseudo/H.pz-vbc.UPF MD5 check sum: b4742c37e165d3c4b97552e3cd66ffd5 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: atomic species valence mass pseudopotential H 1.00 1.00080 H ( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 ) 2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32) Estimated max dynamical RAM per process > 1.59 MB Estimated total dynamical RAM > 6.36 MB Initial potential from superposition of free atoms starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 2.882E-04 0.000E+00 Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs total cpu time spent up to now is 0.2 secs Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 6.202E-05 0.000E+00 total cpu time spent up to now is 0.2 secs total energy = -2.22256658 Ry Harris-Foulkes estimate = -2.29107090 Ry estimated scf accuracy < 0.13036835 Ry iteration # 2 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.52E-03, avg # of iterations = 1.0 negative rho (up, down): 5.777E-07 0.000E+00 total cpu time spent up to now is 0.2 secs total energy = -2.23412598 Ry Harris-Foulkes estimate = -2.23442350 Ry estimated scf accuracy < 0.00066988 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 5.0 total cpu time spent up to now is 0.3 secs total energy = -2.23423675 Ry Harris-Foulkes estimate = -2.23423372 Ry estimated scf accuracy < 0.00000639 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs total energy = -2.23423698 Ry Harris-Foulkes estimate = -2.23423713 Ry estimated scf accuracy < 0.00000028 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev): -10.2492 -0.3723 1.9025 3.0995 highest occupied, lowest unoccupied level (ev): -10.2492 -0.3723 ! total energy = -2.23423701 Ry Harris-Foulkes estimate = -2.23423701 Ry estimated scf accuracy < 1.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -2.82391752 Ry hartree contribution = 1.51133552 Ry xc contribution = -1.30619152 Ry ewald contribution = 0.38453652 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save/ init_run : 0.09s CPU 0.18s WALL ( 1 calls) electrons : 0.04s CPU 0.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) hinit0 : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.03s WALL ( 5 calls) sum_band : 0.00s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) mix_rho : 0.00s CPU 0.01s WALL ( 5 calls) Called by c_bands: regterg : 0.02s CPU 0.03s WALL ( 5 calls) Called by sum_band: Called by *egterg: h_psi : 0.02s CPU 0.03s WALL ( 22 calls) g_psi : 0.00s CPU 0.00s WALL ( 16 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls) Called by h_psi: h_psi:pot : 0.02s CPU 0.03s WALL ( 22 calls) vloc_psi : 0.02s CPU 0.02s WALL ( 22 calls) General routines fft : 0.01s CPU 0.01s WALL ( 17 calls) ffts : 0.00s CPU 0.00s WALL ( 5 calls) fftw : 0.02s CPU 0.03s WALL ( 82 calls) Parallel routines fft_scatt_xy : 0.00s CPU 0.00s WALL ( 104 calls) fft_scatt_yz : 0.00s CPU 0.03s WALL ( 104 calls) PWSCF : 0.14s CPU 0.32s WALL This run was terminated on: 9:19:51 19Jan2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=