Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:41: 0 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 = 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 = 1 number of atomic types = 1 number of electrons = 4.00 (up: 3.00, 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-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/CPBE1nlcc.RRKJ3 MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6 Pseudo is Norm-conserving + core correction, Zval = 4.0 RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 atomic species valence mass pseudopotential C 4.00 16.00000 ( 1.00) Starting magnetic structure atomic species magnetization C 0.200 No symmetry found Cartesian axes site n. atom positions (alat units) 1 C 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= -0.000030 0.000000 Initial potential from superposition of free atoms starting charge 3.99996, renormalised to 4.00000 negative rho (up, down): 5.323E-07 3.549E-07 Starting wfc are 4 randomized atomic wfcs total cpu time spent up to now is 0.8 secs per-process dynamical memory: 26.5 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 negative rho (up, down): 2.075E-08 7.807E-08 total cpu time spent up to now is 1.3 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -13.7954 -5.2645 -5.2637 -5.2609 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -12.6303 -4.2310 -4.2292 -4.2288 highest occupied, lowest unoccupied level (ev): -5.2637 -5.2609 total energy = -11.85860627 Ry Harris-Foulkes estimate = -11.82072961 Ry estimated scf accuracy < 0.05308538 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1.8 secs ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 band energies (ev): -14.0821 -5.6461 -5.6430 -5.3375 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 band energies (ev): -11.8946 -4.2090 -3.2145 -3.2116 highest occupied, lowest unoccupied level (ev): -5.6430 -5.3375 total energy = -11.86525383 Ry Harris-Foulkes estimate = -11.86061353 Ry estimated scf accuracy < 0.00545982 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.0 Magnetic moment per site: atom: 1 charge: 3.9907 magn: 1.9931 constr: 0.0000 total cpu time spent up to now is 2.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -13.9360 -5.5758 -5.5719 -5.0764 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -11.3389 -4.0109 -2.5476 -2.5427 highest occupied, lowest unoccupied level (ev): -5.5719 -5.0764 ! total energy = -11.86685791 Ry Harris-Foulkes estimate = -11.86678280 Ry estimated scf accuracy < 0.00012348 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell convergence has been achieved in 3 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 3.0 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 = 1.36E-04, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 2.5 Magnetic moment per site: atom: 1 charge: 3.9926 magn: 1.9947 constr: 0.0000 total cpu time spent up to now is 5.1 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -15.8558 -6.8085 -6.8040 -3.9742 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -12.3721 -3.0198 -1.5663 -1.5627 highest occupied, lowest unoccupied level (ev): -6.8040 -3.9742 ! total energy = -11.61699444 Ry Harris-Foulkes estimate = -11.61700665 Ry estimated scf accuracy < 0.00010507 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.01 Bohr mag/cell convergence has been achieved in 1 iterations !! total energy = -11.61706990 Ry Harris-Foulkes estimate = -11.61708212 Ry est. exchange err (dexx) = 0.00007547 Ry - averaged Fock potential = 1.17910313 Ry + Fock energy = -0.59164600 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 = 0.001141 Writing output data file c.save init_run : 0.60s CPU 0.75s WALL ( 1 calls) electrons : 3.03s CPU 3.66s WALL ( 2 calls) forces : 0.55s CPU 0.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.04s WALL ( 1 calls) potinit : 0.40s CPU 0.45s WALL ( 1 calls) Called by electrons: c_bands : 1.37s CPU 1.73s WALL ( 5 calls) sum_band : 0.18s CPU 0.24s WALL ( 5 calls) v_of_rho : 2.16s CPU 2.41s WALL ( 6 calls) mix_rho : 0.04s CPU 0.05s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.02s WALL ( 30 calls) regterg : 1.35s CPU 1.69s WALL ( 10 calls) Called by sum_band: Called by *egterg: h_psi : 1.35s CPU 1.69s WALL ( 29 calls) g_psi : 0.00s CPU 0.00s WALL ( 17 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls) Called by h_psi: h_psi:pot : 0.31s CPU 0.40s WALL ( 29 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 29 calls) vloc_psi : 0.30s CPU 0.38s WALL ( 29 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 29 calls) General routines calbec : 0.02s CPU 0.04s WALL ( 43 calls) fft : 0.67s CPU 0.87s WALL ( 137 calls) fftw : 0.31s CPU 0.41s WALL ( 130 calls) fftc : 0.73s CPU 0.92s WALL ( 153 calls) fftcw : 0.23s CPU 0.30s WALL ( 86 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) Parallel routines fft_scatter : 1.02s CPU 1.46s WALL ( 506 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.08s CPU 0.09s WALL ( 2 calls) vexx : 1.04s CPU 1.29s WALL ( 13 calls) exxenergy : 0.20s CPU 0.27s WALL ( 3 calls) PWSCF : 5.04s CPU 6.12s WALL This run was terminated on: 17:41: 6 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=