Program PWSCF v.6.3 starts on 19Jan2019 at 9:20:22 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-ibrav4-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 170 170 49 7298 7298 1107 Max 172 172 50 7302 7302 1114 Sum 685 685 199 29199 29199 4443 bravais-lattice index = 4 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1732.0508 (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)= 2.000000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 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) 24 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) = ( 0.2500000 0.4330127 0.1250000), wk = 1.0000000 k( 2) = ( 0.2500000 -0.1443376 0.1250000), wk = 1.0000000 Dense grid: 29199 G-vectors FFT dimensions: ( 32, 32, 64) Estimated max dynamical RAM per process > 4.79 MB Estimated total dynamical RAM > 19.15 MB Initial potential from superposition of free atoms starting charge 1.99995, renormalised to 2.00000 negative rho (up, down): 2.293E-03 0.000E+00 Starting wfcs are 2 randomized atomic wfcs + 2 random wfcs total cpu time spent up to now is 0.4 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): 6.703E-04 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -2.22008478 Ry Harris-Foulkes estimate = -2.29020921 Ry estimated scf accuracy < 0.13311158 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): 1.361E-04 0.000E+00 total cpu time spent up to now is 0.6 secs total energy = -2.23112248 Ry Harris-Foulkes estimate = -2.23155609 Ry estimated scf accuracy < 0.00096028 Ry iteration # 3 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 5.0 negative rho (up, down): 6.328E-06 0.000E+00 total cpu time spent up to now is 0.7 secs total energy = -2.23132423 Ry Harris-Foulkes estimate = -2.23132261 Ry estimated scf accuracy < 0.00000868 Ry iteration # 4 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 6.0 total cpu time spent up to now is 0.8 secs total energy = -2.23132481 Ry Harris-Foulkes estimate = -2.23132492 Ry estimated scf accuracy < 0.00000040 Ry iteration # 5 ecut= 25.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs End of self-consistent calculation k = 0.2500 0.4330 0.1250 ( 3660 PWs) bands (ev): -10.1970 0.6181 0.9349 1.8439 k = 0.2500-0.1443 0.1250 ( 3654 PWs) bands (ev): -10.2086 0.0944 0.3496 1.5904 highest occupied, lowest unoccupied level (ev): -10.1970 0.0944 ! total energy = -2.23132484 Ry Harris-Foulkes estimate = -2.23132484 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -3.62525449 Ry hartree contribution = 1.92071964 Ry xc contribution = -1.31425915 Ry ewald contribution = 0.78746916 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save/ init_run : 0.20s CPU 0.41s WALL ( 1 calls) electrons : 0.18s CPU 0.40s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) hinit0 : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 0.12s CPU 0.26s WALL ( 5 calls) sum_band : 0.02s CPU 0.06s WALL ( 5 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls) mix_rho : 0.02s CPU 0.05s WALL ( 5 calls) Called by c_bands: cegterg : 0.12s CPU 0.25s WALL ( 10 calls) Called by sum_band: Called by *egterg: h_psi : 0.08s CPU 0.19s WALL ( 54 calls) g_psi : 0.00s CPU 0.00s WALL ( 42 calls) cdiaghg : 0.02s CPU 0.01s WALL ( 52 calls) Called by h_psi: h_psi:pot : 0.08s CPU 0.19s WALL ( 54 calls) vloc_psi : 0.08s CPU 0.19s WALL ( 54 calls) General routines fft : 0.01s CPU 0.03s WALL ( 17 calls) ffts : 0.00s CPU 0.01s WALL ( 5 calls) fftw : 0.08s CPU 0.20s WALL ( 348 calls) Parallel routines fft_scatt_xy : 0.02s CPU 0.02s WALL ( 370 calls) fft_scatt_yz : 0.03s CPU 0.17s WALL ( 370 calls) PWSCF : 0.40s CPU 0.87s WALL This run was terminated on: 9:20:23 19Jan2019 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=