Program PWSCF v.5.2.0 (svn rev. 11605) starts on 15Jul2015 at 12:36:36 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 1 processors 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 file C_3.98148.UPF: wavefunction(s) 3d renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 367 367 121 4645 4645 941 bravais-lattice index = 2 lattice parameter (alat) = 6.6425 a.u. unit-cell volume = 73.2698 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 7.96 number of Kohn-Sham states= 4 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-10 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)= 6.642450 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: ../pp/C_3.98148.UPF MD5 check sum: 8b65adcd36341f53911399f4b6efa59f Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 461 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential C 3.98 12.01078 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= 110 Methfessel-Paxton smearing, width (Ry)= 0.0200 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 585, 4) NL pseudopotentials 0.07 Mb ( 585, 8) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.04 Mb ( 4645) G-vector shells 0.00 Mb ( 92) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 585, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 7.96289, renormalised to 7.96296 Starting wfc are 18 randomized atomic wfcs total cpu time spent up to now is 2.4 secs Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 3.8 secs total energy = -22.62638878 Ry Harris-Foulkes estimate = -22.69686674 Ry estimated scf accuracy < 0.13572267 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 2.0 total cpu time spent up to now is 4.8 secs total energy = -22.63799000 Ry Harris-Foulkes estimate = -22.63861065 Ry estimated scf accuracy < 0.00218161 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 2.1 total cpu time spent up to now is 6.0 secs total energy = -22.63837045 Ry Harris-Foulkes estimate = -22.63838649 Ry estimated scf accuracy < 0.00007433 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-07, avg # of iterations = 2.2 total cpu time spent up to now is 7.2 secs total energy = -22.63838587 Ry Harris-Foulkes estimate = -22.63838759 Ry estimated scf accuracy < 0.00000291 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-08, avg # of iterations = 2.4 total cpu time spent up to now is 8.5 secs total energy = -22.63838688 Ry Harris-Foulkes estimate = -22.63838691 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-10, avg # of iterations = 2.6 total cpu time spent up to now is 9.8 secs total energy = -22.63838690 Ry Harris-Foulkes estimate = -22.63838691 Ry estimated scf accuracy < 2.1E-10 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-12, avg # of iterations = 3.4 total cpu time spent up to now is 11.3 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 13.1961 ev ! total energy = -22.63838690 Ry Harris-Foulkes estimate = -22.63838690 Ry estimated scf accuracy < 1.2E-12 Ry The total energy is the sum of the following terms: one-electron contribution = 8.32933016 Ry hartree contribution = 1.83496546 Ry xc contribution = -7.09158544 Ry ewald contribution = -25.71114825 Ry smearing contrib. (-TS) = 0.00005116 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.15 -0.00000103 0.00000000 0.00000000 -0.15 0.00 0.00 0.00000000 -0.00000103 -0.00000000 0.00 -0.15 -0.00 0.00000000 -0.00000000 -0.00000103 0.00 -0.00 -0.15 Writing output data file diam.save init_run : 1.70s CPU 2.09s WALL ( 1 calls) electrons : 8.72s CPU 8.86s WALL ( 1 calls) forces : 0.03s CPU 0.04s WALL ( 1 calls) stress : 0.20s CPU 0.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.64s CPU 1.89s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.42s CPU 7.54s WALL ( 7 calls) sum_band : 1.27s CPU 1.29s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.21s WALL ( 1870 calls) cegterg : 7.20s CPU 7.33s WALL ( 770 calls) Called by sum_band: Called by *egterg: h_psi : 8.18s CPU 8.39s WALL ( 2706 calls) g_psi : 0.08s CPU 0.08s WALL ( 1826 calls) cdiaghg : 0.14s CPU 0.26s WALL ( 2596 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.08s WALL ( 2706 calls) General routines calbec : 0.11s CPU 0.14s WALL ( 3256 calls) fft : 0.01s CPU 0.06s WALL ( 36 calls) fftw : 8.55s CPU 8.77s WALL ( 24964 calls) davcio : 0.00s CPU 0.01s WALL ( 110 calls) Parallel routines fft_scatter : 0.30s CPU 0.35s WALL ( 25000 calls) PWSCF : 10.89s CPU 11.86s WALL This run was terminated on: 12:36:48 15Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=