Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:21 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 = 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 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 = 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) 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 0.8 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 1.1 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 1.6 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 2.1 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 4.6 secs k = 0.0000 0.0000 0.0000 band energies (ev): -30.8737 -14.8873 -12.4160 -12.4160 -11.3915 -0.6106 0.0252 0.0252 highest occupied, lowest unoccupied level (ev): -11.3915 -0.6106 total energy = -42.03041159 Ry Harris-Foulkes estimate = -42.03100124 Ry estimated scf accuracy < 0.00094538 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-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): -30.9830 -14.9964 -12.5088 -12.5088 -11.5062 -0.6126 -0.0584 -0.0584 highest occupied, lowest unoccupied level (ev): -11.5062 -0.6126 total energy = -42.03052235 Ry Harris-Foulkes estimate = -42.03059330 Ry estimated scf accuracy < 0.00010384 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.0 total cpu time spent up to now is 7.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -30.9144 -14.9493 -12.4572 -12.4572 -11.4553 -0.6116 -0.0206 -0.0206 highest occupied, lowest unoccupied level (ev): -11.4553 -0.6116 ! total energy = -42.03050698 Ry Harris-Foulkes estimate = -42.03057567 Ry estimated scf accuracy < 0.00007763 Ry convergence has been achieved in 3 iterations total energy = -42.03076963 Ry Harris-Foulkes estimate = -42.03083832 Ry est. exchange err (dexx) = 0.00026265 Ry - averaged Fock potential = 4.46485321 Ry + Fock energy = -2.23339137 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 7.5 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 = 1.04E-06, avg # of iterations = 3.0 total cpu time spent up to now is 9.4 secs k = 0.0000 0.0000 0.0000 band energies (ev): -30.9271 -14.9544 -12.4543 -12.4543 -11.4660 -0.6114 -0.0091 -0.0091 highest occupied, lowest unoccupied level (ev): -11.4660 -0.6114 total energy = -42.03058338 Ry Harris-Foulkes estimate = -42.03093037 Ry estimated scf accuracy < 0.00042476 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.8 secs k = 0.0000 0.0000 0.0000 band energies (ev): -30.9264 -14.9537 -12.4536 -12.4536 -11.4635 -0.6113 -0.0081 -0.0081 highest occupied, lowest unoccupied level (ev): -11.4635 -0.6113 total energy = -42.03063461 Ry Harris-Foulkes estimate = -42.03108979 Ry estimated scf accuracy < 0.00108600 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-06, avg # of iterations = 2.0 total cpu time spent up to now is 12.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -30.9254 -14.9513 -12.4524 -12.4524 -11.4645 -0.6113 -0.0080 -0.0080 highest occupied, lowest unoccupied level (ev): -11.4645 -0.6113 ! total energy = -42.03082671 Ry Harris-Foulkes estimate = -42.03082675 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 3 iterations !! total energy = -42.03083258 Ry Harris-Foulkes estimate = -42.03083262 Ry est. exchange err (dexx) = 0.00000587 Ry - averaged Fock potential = 4.46717473 Ry + Fock energy = -2.23378923 Ry EXX self-consistency reached Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.02085230 -0.02085230 -0.02085230 atom 2 type 1 force = 0.02085230 0.02085230 0.02085230 Total force = 0.051077 Total SCF correction = 0.000178 Writing output data file n2.save init_run : 0.35s CPU 0.43s WALL ( 1 calls) electrons : 8.03s CPU 10.92s WALL ( 3 calls) forces : 0.22s CPU 0.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.04s WALL ( 1 calls) potinit : 0.15s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 6.56s CPU 9.00s WALL ( 10 calls) sum_band : 0.23s CPU 0.32s WALL ( 10 calls) v_of_rho : 1.34s CPU 1.73s WALL ( 12 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 26 calls) regterg : 6.52s CPU 8.96s WALL ( 10 calls) Called by sum_band: Called by *egterg: h_psi : 6.38s CPU 8.80s WALL ( 40 calls) g_psi : 0.00s CPU 0.00s WALL ( 29 calls) rdiaghg : 0.00s CPU 0.01s WALL ( 37 calls) Called by h_psi: h_psi:pot : 0.70s CPU 1.01s WALL ( 40 calls) h_psi:calbec : 0.05s CPU 0.06s WALL ( 40 calls) vloc_psi : 0.64s CPU 0.92s WALL ( 40 calls) add_vuspsi : 0.01s CPU 0.03s WALL ( 40 calls) General routines calbec : 0.05s CPU 0.07s WALL ( 49 calls) fft : 0.61s CPU 0.96s WALL ( 137 calls) fftw : 0.66s CPU 0.95s WALL ( 298 calls) fftc : 4.27s CPU 6.04s WALL ( 939 calls) fftcw : 0.58s CPU 0.84s WALL ( 241 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 2.77s CPU 4.98s WALL ( 1615 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.07s CPU 0.10s WALL ( 3 calls) vexx : 5.67s CPU 7.79s WALL ( 22 calls) exxenergy : 0.58s CPU 0.77s WALL ( 5 calls) PWSCF : 9.49s CPU 12.79s WALL This run was terminated on: 17:40:34 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=