Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41:16 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 Warning: card &IONS ignored Warning: card / ignored 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 = HSE ( 1 4 12 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 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 = 2 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry cutoff for Fock operator = 320.0000 Ry convergence threshold = 1.0E-04 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = HSE ( 1 4 12 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) 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 N tau( 1) = ( 0.0499045 0.0499045 0.0499045 ) 2 N tau( 2) = ( -0.0499045 -0.0499045 -0.0499045 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72) Estimated max dynamical RAM per process > 57.80Mb Estimated total allocated dynamical RAM > 231.20Mb Check: negative/imaginary core charge= -0.000107 0.000000 Initial potential from superposition of free atoms starting charge 9.99999, renormalised to 10.00000 negative rho (up, down): 3.460E-05 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.5 secs per-process dynamical memory: 23.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 5.276E-06 0.000E+00 total cpu time spent up to now is 0.9 secs k = 0.0000 0.0000 0.0000 band energies (ev): -30.5763 -14.4397 -12.6922 -12.6920 -11.6511 -2.7984 -2.7981 -1.2792 highest occupied, lowest unoccupied level (ev): -11.6511 -2.7984 total energy = -42.85244531 Ry Harris-Foulkes estimate = -42.94329278 Ry estimated scf accuracy < 0.14894834 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 2.0 negative rho (up, down): 1.228E-08 0.000E+00 total cpu time spent up to now is 1.2 secs k = 0.0000 0.0000 0.0000 band energies (ev): -26.9661 -12.3417 -10.3686 -10.3686 -9.1630 -1.2160 -0.8778 -0.8776 highest occupied, lowest unoccupied level (ev): -9.1630 -1.2160 total energy = -42.87860402 Ry Harris-Foulkes estimate = -42.88433601 Ry estimated scf accuracy < 0.00975101 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1.4 secs k = 0.0000 0.0000 0.0000 band energies (ev): -27.7971 -12.8584 -11.0274 -11.0274 -9.6949 -1.4054 -1.4054 -1.2307 highest occupied, lowest unoccupied level (ev): -9.6949 -1.4054 total energy = -42.88040410 Ry Harris-Foulkes estimate = -42.88063547 Ry estimated scf accuracy < 0.00048222 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.6553 -12.7754 -10.9480 -10.9480 -9.5883 -1.3414 -1.3413 -1.2268 highest occupied, lowest unoccupied level (ev): -9.5883 -1.3414 ! total energy = -42.88046688 Ry Harris-Foulkes estimate = -42.88047066 Ry estimated scf accuracy < 0.00000622 Ry convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.2 secs per-process dynamical memory: 29.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-06, avg # of iterations = 5.0 total cpu time spent up to now is 4.5 secs k = 0.0000 0.0000 0.0000 band energies (ev): -30.4725 -14.4825 -12.0097 -12.0097 -10.9909 -1.0074 -0.3789 -0.3789 highest occupied, lowest unoccupied level (ev): -10.9909 -1.0074 total energy = -42.06835509 Ry Harris-Foulkes estimate = -42.06889434 Ry estimated scf accuracy < 0.00092576 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-06, avg # of iterations = 2.0 total cpu time spent up to now is 5.9 secs k = 0.0000 0.0000 0.0000 band energies (ev): -30.5723 -14.5836 -12.0946 -12.0946 -11.0974 -1.0091 -0.4563 -0.4563 highest occupied, lowest unoccupied level (ev): -11.0974 -1.0091 total energy = -42.06846719 Ry Harris-Foulkes estimate = -42.06853238 Ry estimated scf accuracy < 0.00011923 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 2.0 total cpu time spent up to now is 7.4 secs k = 0.0000 0.0000 0.0000 band energies (ev): -30.5043 -14.5364 -12.0432 -12.0432 -11.0463 -1.0082 -0.4185 -0.4185 highest occupied, lowest unoccupied level (ev): -11.0463 -1.0082 total energy = -42.06848570 Ry Harris-Foulkes estimate = -42.06853399 Ry estimated scf accuracy < 0.00010731 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 8.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -30.4998 -14.5312 -12.0391 -12.0391 -11.0414 -1.0081 -0.4152 -0.4152 highest occupied, lowest unoccupied level (ev): -11.0414 -1.0081 ! total energy = -42.06850931 Ry Harris-Foulkes estimate = -42.06851321 Ry estimated scf accuracy < 0.00000660 Ry convergence has been achieved in 4 iterations total energy = -42.06871554 Ry Harris-Foulkes estimate = -42.06871944 Ry est. exchange err (dexx) = 0.00020623 Ry - averaged Fock potential = 3.86910504 Ry + Fock energy = -1.93565370 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 9.1 secs per-process dynamical memory: 26.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -30.5168 -14.5418 -12.0399 -12.0399 -11.0593 -1.0081 -0.4070 -0.4070 highest occupied, lowest unoccupied level (ev): -11.0593 -1.0081 ! total energy = -42.06871144 Ry Harris-Foulkes estimate = -42.06874195 Ry estimated scf accuracy < 0.00003918 Ry convergence has been achieved in 1 iterations !! total energy = -42.06871688 Ry Harris-Foulkes estimate = -42.06874740 Ry est. exchange err (dexx) = 0.00000545 Ry - averaged Fock potential = 3.87156881 Ry + Fock energy = -1.93592055 Ry EXX self-consistency reached Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.02264163 -0.02264163 -0.02264163 atom 2 type 1 force = 0.02264163 0.02264163 0.02264163 Total force = 0.055460 Total SCF correction = 0.013960 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file n2.save init_run : 0.35s CPU 0.45s WALL ( 1 calls) electrons : 7.44s CPU 9.29s WALL ( 3 calls) forces : 0.32s CPU 0.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.04s WALL ( 1 calls) potinit : 0.15s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 5.50s CPU 6.92s WALL ( 9 calls) sum_band : 0.19s CPU 0.26s WALL ( 9 calls) v_of_rho : 1.96s CPU 2.35s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 24 calls) regterg : 5.46s CPU 6.90s WALL ( 9 calls) Called by sum_band: Called by *egterg: h_psi : 5.36s CPU 6.78s WALL ( 36 calls) g_psi : 0.00s CPU 0.00s WALL ( 26 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 33 calls) Called by h_psi: h_psi:pot : 0.66s CPU 0.86s WALL ( 36 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 36 calls) vloc_psi : 0.59s CPU 0.78s WALL ( 36 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 36 calls) General routines calbec : 0.06s CPU 0.07s WALL ( 45 calls) fft : 0.66s CPU 1.03s WALL ( 126 calls) fftw : 0.60s CPU 0.81s WALL ( 264 calls) fftc : 3.57s CPU 4.64s WALL ( 765 calls) fftcw : 0.53s CPU 0.69s WALL ( 197 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 2.73s CPU 4.20s WALL ( 1352 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.08s CPU 0.09s WALL ( 3 calls) vexx : 4.70s CPU 5.92s WALL ( 18 calls) exxenergy : 0.60s CPU 0.74s WALL ( 5 calls) PWSCF : 9.14s CPU 11.41s WALL This run was terminated on: 17:41:27 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=