Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:55:15 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 Serial multi-threaded version, running on 4 processor cores Reading input from plugin-pw2casino_2.in 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 gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 163 163 37 1459 1459 169 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (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 = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-06 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)= 10.200000 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 Si read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 730 G-vectors FFT dimensions: ( 15, 15, 15) Estimated max dynamical RAM per process > 0.57MB Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.0 secs per-process dynamical memory: 0.7 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 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 0.0 secs total energy = -14.50047361 Ry Harris-Foulkes estimate = -14.62968981 Ry estimated scf accuracy < 0.33414221 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.0 secs total energy = -14.51762131 Ry Harris-Foulkes estimate = -14.51962673 Ry estimated scf accuracy < 0.01049993 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 0.0 secs total energy = -14.51874543 Ry Harris-Foulkes estimate = -14.51870856 Ry estimated scf accuracy < 0.00024378 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.0 secs total energy = -14.51875743 Ry Harris-Foulkes estimate = -14.51875748 Ry estimated scf accuracy < 0.00000160 Ry iteration # 5 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 4.0 total cpu time spent up to now is 0.0 secs total energy = -14.51876006 Ry Harris-Foulkes estimate = -14.51876030 Ry estimated scf accuracy < 0.00000258 Ry iteration # 6 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.0 secs total energy = -14.51875956 Ry Harris-Foulkes estimate = -14.51876008 Ry estimated scf accuracy < 0.00000184 Ry iteration # 7 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-08, avg # of iterations = 3.0 total cpu time spent up to now is 0.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 85 PWs) bands (ev): -4.9982 7.2913 7.2913 7.2914 highest occupied level (ev): 7.2914 ! total energy = -14.51875980 Ry Harris-Foulkes estimate = -14.51875982 Ry estimated scf accuracy < 0.00000009 Ry The total energy is the sum of the following terms: one-electron contribution = 5.79467920 Ry hartree contribution = 1.63735660 Ry xc contribution = -5.05103702 Ry ewald contribution = -16.89975858 Ry convergence has been achieved in 7 iterations Computing stress (Cartesian axis) and pressure total stress (Ry/bohr**3) (kbar) P= 415.09 0.00282169 -0.00000000 0.00000000 415.09 -0.00 0.00 -0.00000000 0.00282169 0.00000000 -0.00 415.09 0.00 0.00000000 0.00000000 0.00282169 0.00 0.00 415.09 Writing output data file pwscf.save init_run : 0.03s CPU 0.02s WALL ( 1 calls) electrons : 0.04s CPU 0.01s WALL ( 1 calls) stress : 0.01s CPU 0.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.02s CPU 0.00s WALL ( 7 calls) sum_band : 0.01s CPU 0.00s WALL ( 7 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 8 calls) mix_rho : 0.00s CPU 0.00s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 15 calls) regterg : 0.02s CPU 0.00s WALL ( 7 calls) Called by sum_band: Called by *egterg: h_psi : 0.01s CPU 0.00s WALL ( 22 calls) g_psi : 0.00s CPU 0.00s WALL ( 14 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 21 calls) Called by h_psi: h_psi:pot : 0.01s CPU 0.00s WALL ( 22 calls) h_psi:calbec : 0.00s CPU 0.00s WALL ( 22 calls) vloc_psi : 0.01s CPU 0.00s WALL ( 22 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 22 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 23 calls) fft : 0.01s CPU 0.00s WALL ( 34 calls) fftw : 0.01s CPU 0.00s WALL ( 100 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) PWSCF : 0.10s CPU 0.07s WALL This run was terminated on: 23:55:15 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=