Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:53:17 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1249 1249 311 66236 66236 8282 Max 1250 1250 312 66237 66237 8283 Sum 4997 4997 1245 264947 264947 33131 bravais-lattice index = 1 lattice parameter (alat) = 14.0000 a.u. unit-cell volume = 2744.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0 0) celldm(1)= 14.000000 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 C read from file: /home/pietro/espresso-svn/pseudo/C.pbe-hgh.UPF MD5 check sum: 0e67d267521f6aebc6a2c9accb749a71 Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1073 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for O read from file: /home/pietro/espresso-svn/pseudo/O.pbe-hgh.UPF MD5 check sum: 631417d4da25374a53828d646ac41374 Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1095 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential C 4.00 12.01000 C( 1.00) O 6.00 15.99900 O( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.4049470 0.4049470 0.4784535 ) 2 O tau( 2) = ( 0.5177052 0.5177052 0.4783309 ) 3 O tau( 3) = ( 0.2921718 0.2921718 0.4783276 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 264947 G-vectors FFT dimensions: ( 80, 80, 80) Estimated max dynamical RAM per process > 41.80Mb Estimated total allocated dynamical RAM > 167.20Mb Initial potential from superposition of free atoms Check: negative starting charge= -0.014798 starting charge 15.99996, renormalised to 16.00000 negative rho (up, down): 1.480E-02 0.000E+00 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 0.9 secs per-process dynamical memory: 34.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 3.909E-03 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -74.76823640 Ry Harris-Foulkes estimate = -74.91474502 Ry estimated scf accuracy < 0.24394549 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.0 negative rho (up, down): 2.362E-03 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -74.80436829 Ry Harris-Foulkes estimate = -74.95026672 Ry estimated scf accuracy < 0.32442820 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-03, avg # of iterations = 3.0 negative rho (up, down): 2.766E-04 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -74.86657775 Ry Harris-Foulkes estimate = -74.86756471 Ry estimated scf accuracy < 0.00371760 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 2.0 negative rho (up, down): 2.023E-05 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -74.86714657 Ry Harris-Foulkes estimate = -74.86725036 Ry estimated scf accuracy < 0.00030460 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-06, avg # of iterations = 3.0 negative rho (up, down): 1.116E-06 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -74.86721608 Ry Harris-Foulkes estimate = -74.86721822 Ry estimated scf accuracy < 0.00000477 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 4.0 negative rho (up, down): 5.636E-08 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -74.86721660 Ry Harris-Foulkes estimate = -74.86722164 Ry estimated scf accuracy < 0.00001351 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4.9 secs total energy = -74.86721900 Ry Harris-Foulkes estimate = -74.86721905 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5.5 secs total energy = -74.86721904 Ry Harris-Foulkes estimate = -74.86721905 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-11, avg # of iterations = 4.0 total cpu time spent up to now is 6.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33131 PWs) bands (ev): -28.4041 -27.4295 -13.1821 -11.9401 -11.7966 -11.7929 -8.2373 -8.2344 highest occupied level (ev): -8.2344 ! total energy = -74.86721904 Ry Harris-Foulkes estimate = -74.86721905 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.19555697 Ry hartree contribution = 70.85191547 Ry xc contribution = -17.17574066 Ry ewald contribution = 8.65216311 Ry convergence has been achieved in 9 iterations Writing output data file CO2.save init_run : 0.74s CPU 0.81s WALL ( 1 calls) electrons : 4.62s CPU 5.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.14s CPU 0.15s WALL ( 1 calls) potinit : 0.27s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 2.40s CPU 2.65s WALL ( 9 calls) sum_band : 0.64s CPU 0.71s WALL ( 9 calls) v_of_rho : 1.41s CPU 1.64s WALL ( 10 calls) mix_rho : 0.28s CPU 0.31s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 19 calls) cegterg : 2.40s CPU 2.63s WALL ( 9 calls) Called by sum_band: Called by *egterg: h_psi : 2.05s CPU 2.27s WALL ( 36 calls) g_psi : 0.00s CPU 0.01s WALL ( 26 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 35 calls) Called by h_psi: h_psi:pot : 2.03s CPU 2.25s WALL ( 36 calls) h_psi:calbec : 0.04s CPU 0.03s WALL ( 36 calls) vloc_psi : 1.98s CPU 2.20s WALL ( 36 calls) add_vuspsi : 0.01s CPU 0.02s WALL ( 36 calls) General routines calbec : 0.04s CPU 0.03s WALL ( 36 calls) fft : 0.84s CPU 1.09s WALL ( 109 calls) fftw : 2.00s CPU 2.25s WALL ( 544 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.96s CPU 1.29s WALL ( 653 calls) PWSCF : 5.53s CPU 6.20s WALL This run was terminated on: 16:53:24 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=