Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:13 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 Parallel version (MPI), running on 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 Waiting for input... Reading input from standard input 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want gamma-point specific algorithms are used Message from routine setup : BEWARE: nonlinear core correction is not consistent with hybrid XC Message from routine setup: the system is metallic, specify occupations Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used EXX: grid of k+q points same as grid of k-points Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 917 917 227 41757 41757 5201 Max 920 920 230 41764 41764 5206 Sum 3673 3673 917 167037 167037 20815 bravais-lattice index = 1 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 1728.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 5.00 (up: 4.00, down: 1.00) number of Kohn-Sham states= 4 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry cutoff for Fock operator = 320.0000 Ry convergence threshold = 5.0E-05 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 celldm(1)= 12.000000 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 read from file: /home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/NPBE1nlcc.RRKJ3 MD5 check sum: 8c9de74fd816ad51f11d6d02916f6c56 Pseudo is Norm-conserving + core correction, Zval = 5.0 RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code Using radial grid of 1085 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential N 5.00 16.00000 ( 1.00) Starting magnetic structure atomic species magnetization N 0.200 No symmetry found Cartesian axes site n. atom positions (alat units) 1 N tau( 1) = ( 0.0157477 0.0314954 0.0472432 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72) Estimated max dynamical RAM per process > 66.92Mb Estimated total allocated dynamical RAM > 267.69Mb Generating pointlists ... new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1 Check: negative/imaginary core charge= -0.000076 0.000000 Initial potential from superposition of free atoms starting charge 4.99999, renormalised to 5.00000 negative rho (up, down): 3.083E-05 2.055E-05 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.95E-04, avg # of iterations = 1.0 negative rho (up, down): 2.150E-06 5.804E-06 total cpu time spent up to now is 1.3 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -18.8117 -7.2739 -7.2729 -7.2724 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -17.2469 -5.8696 -5.8682 -5.8667 highest occupied, lowest unoccupied level (ev): -7.2724 -5.8696 total energy = -21.04685472 Ry Harris-Foulkes estimate = -20.95215104 Ry estimated scf accuracy < 0.05055046 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-03, avg # of iterations = 1.0 negative rho (up, down): 1.792E-09 4.248E-07 total cpu time spent up to now is 1.8 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -19.5255 -7.9579 -7.9563 -7.9548 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -15.8577 -4.6066 -4.6032 -4.6004 highest occupied, lowest unoccupied level (ev): -7.9548 -4.6066 total energy = -21.05948788 Ry Harris-Foulkes estimate = -21.04866564 Ry estimated scf accuracy < 0.00699525 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.5 negative rho (up, down): 3.474E-10 4.228E-08 total cpu time spent up to now is 2.3 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -19.4398 -7.8728 -7.8714 -7.8699 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -14.7211 -3.6097 -3.6071 -3.6032 highest occupied, lowest unoccupied level (ev): -7.8699 -3.6097 total energy = -21.05997047 Ry Harris-Foulkes estimate = -21.06006058 Ry estimated scf accuracy < 0.00014214 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 4.9964 magn: 2.9970 constr: 0.0000 total cpu time spent up to now is 2.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -19.5226 -7.9519 -7.9506 -7.9491 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -14.8187 -3.6997 -3.6968 -3.6932 highest occupied, lowest unoccupied level (ev): -7.9491 -3.6997 ! total energy = -21.05998810 Ry Harris-Foulkes estimate = -21.06000723 Ry estimated scf accuracy < 0.00000436 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 3.3 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-06, avg # of iterations = 3.5 total cpu time spent up to now is 4.8 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -22.7446 -9.8580 -9.8567 -9.8553 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -16.4217 -2.0127 -2.0113 -2.0089 highest occupied, lowest unoccupied level (ev): -9.8553 -2.0127 total energy = -20.66306365 Ry Harris-Foulkes estimate = -20.66312055 Ry estimated scf accuracy < 0.00015060 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 4.9971 magn: 2.9976 constr: 0.0000 total cpu time spent up to now is 5.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -22.7348 -9.8502 -9.8488 -9.8475 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -16.4046 -1.9979 -1.9965 -1.9941 highest occupied, lowest unoccupied level (ev): -9.8475 -1.9979 ! total energy = -20.66306344 Ry Harris-Foulkes estimate = -20.66306912 Ry estimated scf accuracy < 0.00000999 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell convergence has been achieved in 2 iterations total energy = -20.66315144 Ry Harris-Foulkes estimate = -20.66315713 Ry est. exchange err (dexx) = 0.00008800 Ry - averaged Fock potential = 2.26361776 Ry + Fock energy = -1.13308947 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 6.0 secs per-process dynamical memory: 33.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 4.9972 magn: 2.9977 constr: 0.0000 total cpu time spent up to now is 7.7 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -22.7244 -9.8300 -9.8286 -9.8273 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -16.3690 -1.9721 -1.9709 -1.9684 highest occupied, lowest unoccupied level (ev): -9.8273 -1.9721 ! total energy = -20.66315588 Ry Harris-Foulkes estimate = -20.66315833 Ry estimated scf accuracy < 0.00000059 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell convergence has been achieved in 1 iterations !! total energy = -20.66315656 Ry Harris-Foulkes estimate = -20.66315901 Ry est. exchange err (dexx) = 0.00000068 Ry - averaged Fock potential = 2.26639932 Ry + Fock energy = -1.13331053 Ry EXX self-consistency reached Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000088 Writing output data file n.save init_run : 0.57s CPU 0.70s WALL ( 1 calls) electrons : 5.10s CPU 6.27s WALL ( 3 calls) forces : 0.40s CPU 0.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.04s WALL ( 1 calls) potinit : 0.36s CPU 0.41s WALL ( 1 calls) Called by electrons: c_bands : 2.61s CPU 3.30s WALL ( 9 calls) sum_band : 0.32s CPU 0.40s WALL ( 9 calls) v_of_rho : 2.52s CPU 2.97s WALL ( 9 calls) mix_rho : 0.08s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 50 calls) regterg : 2.58s CPU 3.26s WALL ( 18 calls) Called by sum_band: Called by *egterg: h_psi : 2.55s CPU 3.22s WALL ( 48 calls) g_psi : 0.00s CPU 0.00s WALL ( 28 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 38 calls) Called by h_psi: h_psi:pot : 0.54s CPU 0.68s WALL ( 48 calls) h_psi:calbec : 0.02s CPU 0.02s WALL ( 48 calls) vloc_psi : 0.50s CPU 0.65s WALL ( 48 calls) add_vuspsi : 0.02s CPU 0.01s WALL ( 48 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 66 calls) fft : 0.90s CPU 1.25s WALL ( 202 calls) fftw : 0.52s CPU 0.68s WALL ( 226 calls) fftc : 1.45s CPU 1.87s WALL ( 309 calls) fftcw : 0.38s CPU 0.55s WALL ( 160 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 1.58s CPU 2.46s WALL ( 897 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.07s CPU 0.11s WALL ( 3 calls) vexx : 2.01s CPU 2.54s WALL ( 23 calls) exxenergy : 0.40s CPU 0.49s WALL ( 5 calls) PWSCF : 6.94s CPU 8.56s WALL This run was terminated on: 17:40:21 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=