Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:49: 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 Serial multi-threaded version, running on 4 processor cores Reading input from lattice-ibrav11-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 993 993 289 25319 25319 4025 bravais-lattice index = 11 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 1.000000 ) a(2) = ( -0.500000 0.750000 1.000000 ) a(3) = ( -0.500000 -0.750000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.500000 ) b(2) = ( -1.000000 0.666667 0.000000 ) b(3) = ( 0.000000 -0.666667 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= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.5000000 k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.5000000 k( 3) = ( 0.5000000 -0.3333333 0.2500000), wk = 0.5000000 k( 4) = ( 0.5000000 0.0000000 0.0000000), wk = 0.5000000 Dense grid: 25319 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 16.83MB Initial potential from superposition of free atoms Check: negative starting charge= -0.001236 starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 1.236E-03 0.000E+00 Starting wfc are 2 randomized atomic wfcs total cpu time spent up to now is 0.1 secs per-process dynamical memory: 13.0 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): 3.366E-04 0.000E+00 total cpu time spent up to now is 0.1 secs total energy = -2.21992045 Ry Harris-Foulkes estimate = -2.29010360 Ry estimated scf accuracy < 0.13316714 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-03, avg # of iterations = 1.0 negative rho (up, down): 5.356E-05 0.000E+00 total cpu time spent up to now is 0.2 secs total energy = -2.23090410 Ry Harris-Foulkes estimate = -2.23135519 Ry estimated scf accuracy < 0.00100648 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-05, avg # of iterations = 2.0 negative rho (up, down): 1.700E-06 0.000E+00 total cpu time spent up to now is 0.3 secs total energy = -2.23120974 Ry Harris-Foulkes estimate = -2.23120866 Ry estimated scf accuracy < 0.00001198 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-07, 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 0.2500 ( 3140 PWs) bands (ev): -10.2167 k = 0.0000 0.3333 0.0000 ( 3140 PWs) bands (ev): -10.2177 k = 0.5000-0.3333 0.2500 ( 3196 PWs) bands (ev): -10.2108 k = 0.5000 0.0000 0.0000 ( 3172 PWs) bands (ev): -10.2063 highest occupied level (ev): -10.2063 ! total energy = -2.23121089 Ry Harris-Foulkes estimate = -2.23121079 Ry estimated scf accuracy < 0.00000039 Ry The total energy is the sum of the following terms: one-electron contribution = -3.11195081 Ry hartree contribution = 1.66384329 Ry xc contribution = -1.31435332 Ry ewald contribution = 0.53124995 Ry convergence has been achieved in 4 iterations Writing output data file pwscf.save init_run : 0.14s CPU 0.07s WALL ( 1 calls) electrons : 0.69s CPU 0.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.09s CPU 0.03s WALL ( 1 calls) potinit : 0.03s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.46s CPU 0.13s WALL ( 4 calls) sum_band : 0.14s CPU 0.05s WALL ( 4 calls) v_of_rho : 0.09s CPU 0.03s WALL ( 5 calls) mix_rho : 0.01s CPU 0.02s WALL ( 4 calls) Called by c_bands: cegterg : 0.45s CPU 0.13s WALL ( 16 calls) Called by sum_band: Called by *egterg: h_psi : 0.52s CPU 0.15s WALL ( 44 calls) g_psi : 0.00s CPU 0.00s WALL ( 24 calls) cdiaghg : 0.00s CPU 0.00s WALL ( 40 calls) Called by h_psi: h_psi:pot : 0.51s CPU 0.15s WALL ( 44 calls) vloc_psi : 0.51s CPU 0.15s WALL ( 44 calls) General routines fft : 0.07s CPU 0.04s WALL ( 19 calls) fftw : 0.55s CPU 0.16s WALL ( 112 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) PWSCF : 0.85s CPU 0.34s WALL This run was terminated on: 23:49: 2 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=