Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:49: 7 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 Serial multi-threaded version, running on 4 processor cores Reading input from lattice-ibrav9-kauto.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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 597 597 173 25351 25351 3829 bravais-lattice index = 9 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1500.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 1 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-06 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)= 1.500000 celldm(3)= 2.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 0.750000 0.000000 ) a(2) = ( -0.500000 0.750000 0.000000 ) a(3) = ( 0.000000 0.000000 2.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.666667 -0.000000 ) b(2) = ( -1.000000 0.666667 0.000000 ) b(3) = ( 0.000000 -0.000000 0.500000 ) PseudoPot. # 1 for H read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 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) 8 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= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.3333333 0.1250000), wk = 1.0000000 k( 2) = ( 0.5000000 0.0000000 0.1250000), wk = 1.0000000 Dense grid: 25351 G-vectors FFT dimensions: ( 30, 30, 64) Estimated max dynamical RAM per process > 14.45MB Initial potential from superposition of free atoms Check: negative starting charge= -0.002141 starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 2.141E-03 0.000E+00 Starting wfc are 2 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 10.4 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 6.214E-04 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -2.21985591 Ry Harris-Foulkes estimate = -2.28988876 Ry estimated scf accuracy < 0.13309428 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-03, avg # of iterations = 1.0 negative rho (up, down): 1.313E-04 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -2.23089127 Ry Harris-Foulkes estimate = -2.23133660 Ry estimated scf accuracy < 0.00100284 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 2.0 negative rho (up, down): 1.598E-05 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -2.23119987 Ry Harris-Foulkes estimate = -2.23120209 Ry estimated scf accuracy < 0.00001280 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.1 secs End of self-consistent calculation k = 0.0000 0.3333 0.1250 ( 3167 PWs) bands (ev): -10.1855 k = 0.5000 0.0000 0.1250 ( 3162 PWs) bands (ev): -10.1724 highest occupied level (ev): -10.1724 ! total energy = -2.23120122 Ry Harris-Foulkes estimate = -2.23120125 Ry estimated scf accuracy < 0.00000051 Ry The total energy is the sum of the following terms: one-electron contribution = -3.67603038 Ry hartree contribution = 1.94839170 Ry xc contribution = -1.31417411 Ry ewald contribution = 0.81061156 Ry convergence has been achieved in 4 iterations Writing output data file pwscf.save init_run : 0.07s CPU 0.04s WALL ( 1 calls) electrons : 0.27s CPU 0.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.14s CPU 0.04s WALL ( 4 calls) sum_band : 0.06s CPU 0.02s WALL ( 4 calls) v_of_rho : 0.06s CPU 0.02s WALL ( 5 calls) mix_rho : 0.01s CPU 0.01s WALL ( 4 calls) Called by c_bands: cegterg : 0.14s CPU 0.04s WALL ( 8 calls) Called by sum_band: Called by *egterg: h_psi : 0.16s CPU 0.04s WALL ( 24 calls) g_psi : 0.00s CPU 0.00s WALL ( 14 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 22 calls) Called by h_psi: h_psi:pot : 0.16s CPU 0.04s WALL ( 24 calls) vloc_psi : 0.16s CPU 0.04s WALL ( 24 calls) General routines fft : 0.05s CPU 0.02s WALL ( 19 calls) fftw : 0.16s CPU 0.04s WALL ( 60 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) PWSCF : 0.36s CPU 0.17s WALL This run was terminated on: 23:49: 7 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=