Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42:22 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 = 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 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 = 2 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 = 5.0E-04 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/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 PseudoPot. # 2 for read from file: /home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3 MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f Pseudo is Norm-conserving + core correction, Zval = 6.0 RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code Using radial grid of 1095 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) O 6.00 16.00000 ( 1.00) 6 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0512746 0.0512746 0.0512746 ) 2 O tau( 2) = ( -0.0512746 -0.0512746 -0.0512746 ) 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 > 58.12Mb Estimated total allocated dynamical RAM > 232.47Mb Check: negative/imaginary core charge= -0.000167 0.000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000103 starting charge 9.99996, renormalised to 10.00000 negative rho (up, down): 1.025E-04 0.000E+00 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.7 secs per-process dynamical memory: 24.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 1.139E-05 0.000E+00 total cpu time spent up to now is 1.1 secs k = 0.0000 0.0000 0.0000 band energies (ev): -31.3469 -15.4360 -12.9151 -12.9149 -9.8189 -2.5459 -2.5456 -1.5461 highest occupied, lowest unoccupied level (ev): -9.8189 -2.5459 total energy = -46.43578192 Ry Harris-Foulkes estimate = -46.53072781 Ry estimated scf accuracy < 0.15564991 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 2.0 negative rho (up, down): 9.870E-07 0.000E+00 total cpu time spent up to now is 1.4 secs k = 0.0000 0.0000 0.0000 band energies (ev): -27.6268 -12.4005 -10.2161 -10.2160 -8.3917 -1.4947 -1.0660 -1.0657 highest occupied, lowest unoccupied level (ev): -8.3917 -1.4947 total energy = -46.43500438 Ry Harris-Foulkes estimate = -46.50789505 Ry estimated scf accuracy < 0.14159523 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1.7 secs k = 0.0000 0.0000 0.0000 band energies (ev): -29.0380 -13.8814 -11.4497 -11.4497 -8.1333 -1.5021 -1.3248 -1.3247 highest occupied, lowest unoccupied level (ev): -8.1333 -1.5021 total energy = -46.47220054 Ry Harris-Foulkes estimate = -46.48383691 Ry estimated scf accuracy < 0.03095479 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -28.8879 -13.5654 -11.2937 -11.2937 -8.4786 -1.5047 -1.4886 -1.4886 highest occupied, lowest unoccupied level (ev): -8.4786 -1.5047 ! total energy = -46.47675227 Ry Harris-Foulkes estimate = -46.47695355 Ry estimated scf accuracy < 0.00030799 Ry convergence has been achieved in 4 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.3 secs per-process dynamical memory: 31.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.0 total cpu time spent up to now is 4.9 secs k = 0.0000 0.0000 0.0000 band energies (ev): -32.1786 -15.9749 -13.2356 -13.2356 -10.3672 -1.4391 -1.0402 -1.0402 highest occupied, lowest unoccupied level (ev): -10.3672 -1.4391 total energy = -46.20149282 Ry Harris-Foulkes estimate = -46.20355464 Ry estimated scf accuracy < 0.00110944 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 6.4 secs k = 0.0000 0.0000 0.0000 band energies (ev): -31.8885 -15.6764 -12.9667 -12.9667 -10.1981 -1.4342 -0.8930 -0.8930 highest occupied, lowest unoccupied level (ev): -10.1981 -1.4342 total energy = -46.20151990 Ry Harris-Foulkes estimate = -46.20187089 Ry estimated scf accuracy < 0.00053224 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-06, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -31.9819 -15.7791 -13.0491 -13.0491 -10.1694 -1.4343 -0.8994 -0.8993 highest occupied, lowest unoccupied level (ev): -10.1694 -1.4343 ! total energy = -46.20138865 Ry Harris-Foulkes estimate = -46.20172290 Ry estimated scf accuracy < 0.00013102 Ry convergence has been achieved in 3 iterations !! total energy = -46.20175190 Ry Harris-Foulkes estimate = -46.20208615 Ry est. exchange err (dexx) = 0.00036325 Ry - averaged Fock potential = 3.24520254 Ry + Fock energy = -1.62855866 Ry EXX self-consistency reached Forces acting on atoms (Cartesian axes, Ry/au): atom 1 type 1 force = -0.00592574 -0.00592574 -0.00592574 atom 2 type 2 force = 0.00592574 0.00592574 0.00592574 Total force = 0.014515 Total SCF correction = 0.025228 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file co.save init_run : 0.50s CPU 0.65s WALL ( 1 calls) electrons : 5.33s CPU 6.62s WALL ( 2 calls) forces : 0.34s CPU 0.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.03s CPU 0.05s WALL ( 1 calls) potinit : 0.20s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 4.15s CPU 5.13s WALL ( 8 calls) sum_band : 0.19s CPU 0.24s WALL ( 8 calls) v_of_rho : 1.14s CPU 1.39s WALL ( 9 calls) mix_rho : 0.04s CPU 0.07s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 20 calls) regterg : 4.13s CPU 5.11s WALL ( 8 calls) Called by sum_band: Called by *egterg: h_psi : 4.08s CPU 5.02s WALL ( 29 calls) g_psi : 0.00s CPU 0.00s WALL ( 20 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls) Called by h_psi: h_psi:pot : 0.57s CPU 0.66s WALL ( 29 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 29 calls) vloc_psi : 0.50s CPU 0.59s WALL ( 29 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 29 calls) General routines calbec : 0.05s CPU 0.06s WALL ( 36 calls) fft : 0.52s CPU 0.80s WALL ( 107 calls) fftw : 0.50s CPU 0.61s WALL ( 218 calls) fftc : 2.59s CPU 3.36s WALL ( 549 calls) fftcw : 0.44s CPU 0.52s WALL ( 141 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 1.94s CPU 3.15s WALL ( 1015 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.05s CPU 0.08s WALL ( 2 calls) vexx : 3.49s CPU 4.35s WALL ( 13 calls) exxenergy : 0.38s CPU 0.46s WALL ( 3 calls) PWSCF : 6.89s CPU 8.59s WALL This run was terminated on: 17:42:31 6Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=