Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:43:27 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Info: using nr1, nr2, nr3 values from input Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 40 15 1641 351 82 Max 117 41 16 1642 354 83 Sum 463 163 61 6567 1411 331 bravais-lattice index = 2 lattice parameter (alat) = 6.6800 a.u. unit-cell volume = 74.5194 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 27.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-09 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 6.680000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for C read from file: /home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF MD5 check sum: 414e6e825ae75add557e798061b49a04 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) 48 Sym. Ops., with inversion, found (24 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 10 cart. coord. in units 2pi/alat k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 Dense grid: 6567 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 1411 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 1.28Mb Estimated total allocated dynamical RAM > 5.12Mb Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 7.99993, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 0.6 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 0.7 secs total energy = -35.58335462 Ry Harris-Foulkes estimate = -35.65464436 Ry estimated scf accuracy < 0.12947400 Ry iteration # 2 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -35.59542172 Ry Harris-Foulkes estimate = -35.59631405 Ry estimated scf accuracy < 0.00216678 Ry iteration # 3 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 3.0 total cpu time spent up to now is 0.8 secs total energy = -35.59652378 Ry Harris-Foulkes estimate = -35.59654753 Ry estimated scf accuracy < 0.00006008 Ry iteration # 4 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-07, avg # of iterations = 2.8 total cpu time spent up to now is 0.8 secs total energy = -35.59654448 Ry Harris-Foulkes estimate = -35.59654665 Ry estimated scf accuracy < 0.00000453 Ry iteration # 5 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-08, avg # of iterations = 2.4 total cpu time spent up to now is 0.9 secs total energy = -35.59654571 Ry Harris-Foulkes estimate = -35.59654579 Ry estimated scf accuracy < 0.00000015 Ry iteration # 6 ecut= 27.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.3 total cpu time spent up to now is 0.9 secs End of self-consistent calculation k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): -7.6539 11.2129 13.0025 13.0025 k =-0.3750 0.3750-0.1250 ( 173 PWs) bands (ev): -5.3444 5.7927 9.2181 11.8187 k = 0.3750-0.3750 0.6250 ( 172 PWs) bands (ev): -2.1993 0.8511 9.4649 10.0573 k = 0.1250-0.1250 0.3750 ( 172 PWs) bands (ev): -6.4898 8.5249 10.7066 11.6519 k =-0.1250 0.6250 0.1250 ( 180 PWs) bands (ev): -4.2072 6.0837 8.3416 8.6813 k = 0.6250-0.1250 0.8750 ( 180 PWs) bands (ev): -0.1270 2.3913 5.0209 7.1186 k = 0.3750 0.1250 0.6250 ( 175 PWs) bands (ev): -3.1175 3.6700 7.2809 9.4824 k =-0.1250-0.8750 0.1250 ( 178 PWs) bands (ev): -0.9282 2.9485 6.1001 7.5710 k =-0.3750 0.3750 0.3750 ( 177 PWs) bands (ev): -4.2309 2.7970 11.0867 11.0867 k = 0.3750-0.3750 1.1250 ( 178 PWs) bands (ev): -1.1768 1.8656 5.7620 9.3467 highest occupied level (ev): 13.0025 ! total energy = -35.59654579 Ry Harris-Foulkes estimate = -35.59654579 Ry estimated scf accuracy < 5.3E-10 Ry total all-electron energy = -151.155542 Ry The total energy is the sum of the following terms: one-electron contribution = 8.80213847 Ry hartree contribution = 1.88302752 Ry xc contribution = -8.41612586 Ry ewald contribution = -25.80502057 Ry one-center paw contrib. = -12.06056535 Ry convergence has been achieved in 6 iterations Writing output data file carbon.save init_run : 0.14s CPU 0.28s WALL ( 1 calls) electrons : 0.20s CPU 0.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.08s CPU 0.10s WALL ( 6 calls) sum_band : 0.04s CPU 0.06s WALL ( 6 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 7 calls) newd : 0.02s CPU 0.03s WALL ( 7 calls) PAW_pot : 0.06s CPU 0.10s WALL ( 7 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 130 calls) cegterg : 0.07s CPU 0.09s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 60 calls) addusdens : 0.00s CPU 0.03s WALL ( 6 calls) Called by *egterg: h_psi : 0.03s CPU 0.07s WALL ( 226 calls) s_psi : 0.01s CPU 0.00s WALL ( 226 calls) g_psi : 0.00s CPU 0.00s WALL ( 156 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 216 calls) Called by h_psi: h_psi:pot : 0.03s CPU 0.07s WALL ( 226 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 226 calls) vloc_psi : 0.03s CPU 0.06s WALL ( 226 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 226 calls) General routines calbec : 0.00s CPU 0.01s WALL ( 286 calls) fft : 0.01s CPU 0.04s WALL ( 59 calls) ffts : 0.00s CPU 0.00s WALL ( 13 calls) fftw : 0.02s CPU 0.07s WALL ( 1902 calls) interpolate : 0.00s CPU 0.00s WALL ( 13 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) Parallel routines fft_scatter : 0.02s CPU 0.09s WALL ( 1974 calls) PWSCF : 0.63s CPU 1.02s WALL This run was terminated on: 13:43:28 7Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=