Program PWSCF v.6.3 starts on 19Jan2019 at 9:20: 6 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-ibrav13-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 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 332 332 95 6290 6290 963 Max 333 333 96 6291 6291 964 Sum 1329 1329 383 25161 25161 3853 bravais-lattice index = 13 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1492.4812 (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)= 1.500000 celldm(3)= 2.000000 celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 0.000000 -1.000000 ) a(2) = ( 0.150000 1.492481 0.000000 ) a(3) = ( 0.500000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.100504 -0.500000 ) b(2) = ( 0.000000 0.670025 0.000000 ) b(3) = ( 1.000000 -0.100504 0.500000 ) 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) 4 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= 3 cart. coord. in units 2pi/alat k( 1) = ( 0.5000000 0.1172544 0.0000000), wk = 0.5000000 k( 2) = ( 0.0000000 0.1675063 -0.2500000), wk = 1.0000000 k( 3) = ( 0.5000000 -0.2177582 0.0000000), wk = 0.5000000 Dense grid: 25161 G-vectors FFT dimensions: ( 36, 48, 36) Estimated max dynamical RAM per process > 4.27 MB Estimated total dynamical RAM > 17.09 MB Initial potential from superposition of free atoms starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 1.481E-03 0.000E+00 Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs total cpu time spent up to now is 0.5 secs Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 4.228E-04 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -2.22007206 Ry Harris-Foulkes estimate = -2.29022704 Ry estimated scf accuracy < 0.13314102 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): 6.676E-05 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -2.23113448 Ry Harris-Foulkes estimate = -2.23156677 Ry estimated scf accuracy < 0.00094993 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.75E-05, avg # of iterations = 4.7 negative rho (up, down): 7.157E-07 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -2.23131937 Ry Harris-Foulkes estimate = -2.23131518 Ry estimated scf accuracy < 0.00000855 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.28E-07, avg # of iterations = 3.3 total cpu time spent up to now is 0.9 secs total energy = -2.23131984 Ry Harris-Foulkes estimate = -2.23131999 Ry estimated scf accuracy < 0.00000039 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs End of self-consistent calculation k = 0.5000 0.1173 0.0000 ( 3175 PWs) bands (ev): -10.2133 0.5811 0.9993 1.7326 k = 0.0000 0.1675-0.2500 ( 3139 PWs) bands (ev): -10.2229 -0.0915 0.7594 1.8039 k = 0.5000-0.2178 0.0000 ( 3141 PWs) bands (ev): -10.2119 0.6715 0.9605 1.4582 highest occupied, lowest unoccupied level (ev): -10.2119 -0.0915 ! total energy = -2.23131988 Ry Harris-Foulkes estimate = -2.23131988 Ry estimated scf accuracy < 7.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.20422857 Ry hartree contribution = 1.70913778 Ry xc contribution = -1.31430751 Ry ewald contribution = 0.57807843 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save/ init_run : 0.21s CPU 0.47s WALL ( 1 calls) electrons : 0.23s CPU 0.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) hinit0 : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 0.15s CPU 0.33s WALL ( 5 calls) sum_band : 0.03s CPU 0.07s WALL ( 5 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls) mix_rho : 0.02s CPU 0.04s WALL ( 5 calls) Called by c_bands: cegterg : 0.15s CPU 0.32s WALL ( 15 calls) Called by sum_band: Called by *egterg: h_psi : 0.12s CPU 0.27s WALL ( 69 calls) g_psi : 0.00s CPU 0.00s WALL ( 51 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 66 calls) Called by h_psi: h_psi:pot : 0.12s CPU 0.27s WALL ( 69 calls) vloc_psi : 0.11s CPU 0.27s WALL ( 69 calls) General routines fft : 0.01s CPU 0.03s WALL ( 17 calls) ffts : 0.00s CPU 0.00s WALL ( 5 calls) fftw : 0.12s CPU 0.29s WALL ( 488 calls) Parallel routines fft_scatt_xy : 0.01s CPU 0.02s WALL ( 510 calls) fft_scatt_yz : 0.07s CPU 0.23s WALL ( 510 calls) PWSCF : 0.47s CPU 1.00s WALL This run was terminated on: 9:20: 7 19Jan2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=