Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42: 1 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 = GAUPBE ( 1 4 20 4 0 0) EXX-fraction = 0.24 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 = GAUPBE ( 1 4 20 4 0 0) EXX-fraction = 0.24 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 1.4 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 2.8 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 3.4 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 5.0 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -22.9109 -10.2093 -10.2081 -10.2069 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -16.9419 -2.8684 -2.8667 -2.8653 highest occupied, lowest unoccupied level (ev): -10.2069 -2.8684 total energy = -20.94724740 Ry Harris-Foulkes estimate = -20.94839105 Ry estimated scf accuracy < 0.00054119 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 = 1.08E-05, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 4.9976 magn: 2.9980 constr: 0.0000 total cpu time spent up to now is 6.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -22.6613 -9.9679 -9.9667 -9.9655 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -16.6888 -2.6595 -2.6582 -2.6567 highest occupied, lowest unoccupied level (ev): -9.9655 -2.6595 ! total energy = -20.94722214 Ry Harris-Foulkes estimate = -20.94740089 Ry estimated scf accuracy < 0.00004841 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell convergence has been achieved in 2 iterations total energy = -20.94730494 Ry Harris-Foulkes estimate = -20.94748368 Ry est. exchange err (dexx) = 0.00008279 Ry - averaged Fock potential = 1.62814740 Ry + Fock energy = -0.81671633 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 6.5 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 = 1.08E-05, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 1.0 Magnetic moment per site: atom: 1 charge: 4.9977 magn: 2.9981 constr: 0.0000 total cpu time spent up to now is 8.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -22.7161 -10.0433 -10.0422 -10.0410 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -16.7614 -2.7038 -2.7025 -2.7012 highest occupied, lowest unoccupied level (ev): -10.0410 -2.7038 ! total energy = -20.94719023 Ry Harris-Foulkes estimate = -20.94734258 Ry estimated scf accuracy < 0.00002964 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 3.00 Bohr mag/cell convergence has been achieved in 1 iterations !! total energy = -20.94719472 Ry Harris-Foulkes estimate = -20.94734707 Ry est. exchange err (dexx) = 0.00000448 Ry - averaged Fock potential = 1.63466386 Ry + Fock energy = -0.81795201 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 = 0.000089 Writing output data file n.save init_run : 0.57s CPU 0.70s WALL ( 1 calls) electrons : 5.43s CPU 6.54s WALL ( 3 calls) forces : 0.43s CPU 0.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.05s WALL ( 1 calls) potinit : 0.36s CPU 0.41s WALL ( 1 calls) Called by electrons: c_bands : 2.76s CPU 3.38s WALL ( 9 calls) sum_band : 0.35s CPU 0.41s WALL ( 9 calls) v_of_rho : 2.75s CPU 3.16s WALL ( 9 calls) mix_rho : 0.08s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 50 calls) regterg : 2.74s CPU 3.35s WALL ( 18 calls) Called by sum_band: Called by *egterg: h_psi : 2.70s CPU 3.32s 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 0.67s WALL ( 48 calls) h_psi:calbec : 0.01s CPU 0.02s WALL ( 48 calls) vloc_psi : 0.53s CPU 0.64s WALL ( 48 calls) add_vuspsi : 0.00s CPU 0.01s WALL ( 48 calls) General routines calbec : 0.03s CPU 0.03s WALL ( 66 calls) fft : 0.97s CPU 1.28s WALL ( 202 calls) fftw : 0.58s CPU 0.67s WALL ( 228 calls) fftc : 1.49s CPU 1.91s WALL ( 315 calls) fftcw : 0.46s CPU 0.61s WALL ( 164 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 1.79s CPU 2.60s WALL ( 909 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.07s CPU 0.09s WALL ( 3 calls) vexx : 2.16s CPU 2.65s WALL ( 23 calls) exxenergy : 0.42s CPU 0.53s WALL ( 5 calls) PWSCF : 7.40s CPU 8.87s WALL This run was terminated on: 17:42:10 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=