Program PWSCF v.5.3.0 (svn rev. 12139) starts on 1Mar2016 at 11:36:33 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 893 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= 16 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741 k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222 k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222 k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222 k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111 k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222 k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222 k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111 Dense grid: 4645 G-vectors FFT dimensions: ( 24, 24, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 589, 4) NL pseudopotentials 0.07 Mb ( 589, 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 ( 589, 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 0.3 secs per-process dynamical memory: 6.0 Mb 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 0.4 secs total energy = -22.62600744 Ry Harris-Foulkes estimate = -22.69660731 Ry estimated scf accuracy < 0.13594375 Ry iteration # 2 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.0 total cpu time spent up to now is 0.5 secs total energy = -22.63764049 Ry Harris-Foulkes estimate = -22.63826507 Ry estimated scf accuracy < 0.00219796 Ry iteration # 3 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 2.1 total cpu time spent up to now is 0.5 secs total energy = -22.63796365 Ry Harris-Foulkes estimate = -22.63797723 Ry estimated scf accuracy < 0.00007037 Ry iteration # 4 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.6 secs total energy = -22.63797941 Ry Harris-Foulkes estimate = -22.63798031 Ry estimated scf accuracy < 0.00000153 Ry iteration # 5 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 2.6 total cpu time spent up to now is 0.7 secs total energy = -22.63798011 Ry Harris-Foulkes estimate = -22.63798014 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-10, avg # of iterations = 2.1 total cpu time spent up to now is 0.8 secs total energy = -22.63798013 Ry Harris-Foulkes estimate = -22.63798013 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 7 ecut= 60.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-12, avg # of iterations = 3.1 total cpu time spent up to now is 0.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 561 PWs) bands (ev): -8.0055 13.7986 13.7986 13.7986 k =-0.1667 0.1667-0.1667 ( 570 PWs) bands (ev): -7.2109 10.0013 12.7371 12.7371 k =-0.3333 0.3333-0.3333 ( 589 PWs) bands (ev): -4.8750 4.2948 11.4013 11.4013 k = 0.5000-0.5000 0.5000 ( 580 PWs) bands (ev): -1.8681 0.0421 10.9078 10.9078 k = 0.0000 0.3333 0.0000 ( 572 PWs) bands (ev): -6.9471 11.1243 11.1243 11.6634 k =-0.1667 0.5000-0.1667 ( 579 PWs) bands (ev): -5.1260 6.5064 9.8216 10.3647 k = 0.6667-0.3333 0.6667 ( 574 PWs) bands (ev): -1.9861 1.5493 8.7466 9.6920 k = 0.5000-0.1667 0.5000 ( 575 PWs) bands (ev): -3.1307 3.1041 8.0231 10.7369 k = 0.3333 0.0000 0.3333 ( 572 PWs) bands (ev): -5.9022 8.0966 8.8413 12.3799 k = 0.0000 0.6667 0.0000 ( 576 PWs) bands (ev): -3.8432 6.7389 8.2932 8.2932 k = 0.8333-0.1667 0.8333 ( 576 PWs) bands (ev): -1.1568 3.6382 5.8664 7.9575 k = 0.6667-0.0000 0.6667 ( 572 PWs) bands (ev): -0.2385 2.8459 4.0666 8.9456 k = 0.0000-1.0000 0.0000 ( 588 PWs) bands (ev): 1.0060 1.0060 7.2737 7.2737 k = 0.6667-0.3333 1.0000 ( 574 PWs) bands (ev): -2.8636 5.1451 6.2581 8.8345 k = 0.5000-0.1667 0.8333 ( 574 PWs) bands (ev): -0.0613 1.8684 5.8454 7.6333 k =-0.3333-1.0000 0.0000 ( 584 PWs) bands (ev): 1.6249 1.6249 5.6778 5.6778 the Fermi energy is 12.9067 ev ! total energy = -22.63798013 Ry Harris-Foulkes estimate = -22.63798013 Ry estimated scf accuracy < 2.4E-12 Ry The total energy is the sum of the following terms: one-electron contribution = 8.32881611 Ry hartree contribution = 1.83649038 Ry xc contribution = -7.09212311 Ry ewald contribution = -25.71114825 Ry smearing contrib. (-TS) = -0.00001526 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= 0.56 0.00000382 0.00000000 0.00000000 0.56 0.00 0.00 0.00000000 0.00000382 -0.00000000 0.00 0.56 -0.00 0.00000000 -0.00000000 0.00000382 0.00 -0.00 0.56 Writing output data file diam.save init_run : 0.37s CPU 0.20s WALL ( 1 calls) electrons : 1.16s CPU 0.58s WALL ( 1 calls) forces : 0.02s CPU 0.01s WALL ( 1 calls) stress : 0.07s CPU 0.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.25s CPU 0.13s WALL ( 1 calls) potinit : 0.01s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.92s CPU 0.46s WALL ( 7 calls) sum_band : 0.21s CPU 0.10s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.01s WALL ( 8 calls) mix_rho : 0.01s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.02s WALL ( 272 calls) cegterg : 0.89s CPU 0.45s WALL ( 112 calls) Called by sum_band: Called by *egterg: h_psi : 1.00s CPU 0.50s WALL ( 382 calls) g_psi : 0.01s CPU 0.00s WALL ( 254 calls) cdiaghg : 0.02s CPU 0.01s WALL ( 366 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.01s WALL ( 382 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 462 calls) fft : 0.02s CPU 0.01s WALL ( 36 calls) fftw : 1.09s CPU 0.50s WALL ( 3544 calls) davcio : 0.00s CPU 0.00s WALL ( 16 calls) Parallel routines fft_scatter : 0.02s CPU 0.03s WALL ( 3580 calls) PWSCF : 1.81s CPU 0.97s WALL This run was terminated on: 11:36:34 1Mar2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=