Program PWSCF v.4.3.2 starts on 16Sep2011 at 15:34:11 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.php Parallel version (MPI), running on 2 processors R & G space division: proc/pool = 2 EXPERIMENTAL VERSION WITH EXACT EXCHANGE 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 Waiting for input... Reading input from stdin Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.5000 -0.5000 0.0000) This is a supercell, fractional translations are disabled ATT1.1.6 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 248 248 72 4192 4192 682 Max 249 249 73 4193 4193 683 Sum 497 497 145 8385 8385 1365 bravais-lattice index = 8 lattice parameter (alat) = 10.2600 a.u. unit-cell volume = 1080.0456 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 15.0000 Ry charge density cutoff = 60.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.5000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) EXX-fraction = 0.00 celldm(1)= 10.260000 celldm(2)= 1.000000 celldm(3)= 1.000000 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 Si read from file: ./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 1.00000 Si( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 Si tau( 3) = ( 0.0000000 0.5000000 0.5000000 ) 4 Si tau( 4) = ( 0.5000000 0.0000000 0.5000000 ) 5 Si tau( 5) = ( 0.2500000 0.2500000 0.2500000 ) 6 Si tau( 6) = ( 0.7500000 0.7500000 0.2500000 ) 7 Si tau( 7) = ( 0.7500000 0.2500000 0.7500000 ) 8 Si tau( 8) = ( 0.2500000 0.7500000 0.7500000 ) number of k points= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.7500000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.7500000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000 Dense grid: 8385 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 534, 16) NL pseudopotentials 0.26 Mb ( 534, 32) Each V/rho on FFT grid 0.12 Mb ( 8125) Each G-vector array 0.03 Mb ( 4192) G-vector shells 0.00 Mb ( 134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 534, 64) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.01 Mb ( 32, 16) Arrays for rho mixing 0.99 Mb ( 8125, 8) Initial potential from superposition of free atoms starting charge 31.99603, renormalised to 32.00000 Starting wfc are random total cpu time spent up to now is 0.5 secs Self-consistent Calculation iteration # 1 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.41E-04, avg # of iterations = 1.8 Exx not active 0. total cpu time spent up to now is 1.5 secs total energy = -63.33724468 Ry Harris-Foulkes estimate = -63.40289217 Ry estimated scf accuracy < 0.23836628 Ry iteration # 2 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 1.0 Exx not active 0. total cpu time spent up to now is 1.8 secs total energy = -63.33375275 Ry Harris-Foulkes estimate = -63.34485875 Ry estimated scf accuracy < 0.03910822 Ry iteration # 3 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.0 Exx not active 0. total cpu time spent up to now is 2.1 secs total energy = -63.33767848 Ry Harris-Foulkes estimate = -63.33807270 Ry estimated scf accuracy < 0.00094620 Ry iteration # 4 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 3.0 Exx not active 0. total cpu time spent up to now is 2.4 secs total energy = -63.33797841 Ry Harris-Foulkes estimate = -63.33810520 Ry estimated scf accuracy < 0.00025887 Ry iteration # 5 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.09E-07, avg # of iterations = 2.0 Exx not active 0. total cpu time spent up to now is 2.8 secs total energy = -63.33801471 Ry Harris-Foulkes estimate = -63.33801448 Ry estimated scf accuracy < 0.00000136 Ry iteration # 6 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 4.2 Exx not active 0. total cpu time spent up to now is 3.2 secs total energy = -63.33801535 Ry Harris-Foulkes estimate = -63.33801602 Ry estimated scf accuracy < 0.00000199 Ry iteration # 7 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 1.0 Exx not active 0. total cpu time spent up to now is 3.5 secs total energy = -63.33801530 Ry Harris-Foulkes estimate = -63.33801542 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.15E-10, avg # of iterations = 2.2 Exx not active 0. total cpu time spent up to now is 3.8 secs total energy = -63.33801534 Ry Harris-Foulkes estimate = -63.33801534 Ry estimated scf accuracy < 4.4E-09 Ry iteration # 9 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.0 Exx not active 0. total cpu time spent up to now is 4.1 secs total energy = -63.33801534 Ry Harris-Foulkes estimate = -63.33801534 Ry estimated scf accuracy < 1.6E-09 Ry iteration # 10 ecut= 15.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.13E-12, avg # of iterations = 2.0 Exx not active 0. total cpu time spent up to now is 4.4 secs End of self-consistent calculation k = 0.1250 0.1250 0.1250 ( 1060 PWs) bands (ev): -5.6482 -2.5539 -2.5539 -2.5539 -0.7104 -0.7104 -0.7103 2.6086 2.6086 2.6086 3.3742 3.3742 3.3742 4.4787 5.7832 5.7832 k = 0.1250 0.1250 0.3750 ( 1065 PWs) bands (ev): -5.1102 -4.0553 -2.3711 -2.3711 -0.8194 -0.8194 1.1657 1.9768 1.9768 2.8614 3.0895 3.0895 3.3850 3.8526 4.7449 4.8250 k = 0.1250 0.3750 0.3750 ( 1058 PWs) bands (ev): -4.5976 -3.6263 -3.6263 -2.9152 -0.5444 0.2538 0.2538 1.4572 2.0519 2.7308 2.7308 3.7475 4.1305 4.1305 4.1756 5.2937 k = 0.3750 0.3750 0.3750 ( 1046 PWs) bands (ev): -4.1528 -3.4191 -3.4191 -3.4191 -0.6736 -0.6736 -0.6736 0.1234 3.7875 3.7875 3.7876 4.5018 4.5018 4.5018 4.9800 4.9800 ! total energy = -63.33801534 Ry Harris-Foulkes estimate = -63.33801534 Ry estimated scf accuracy < 1.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = 18.68312209 Ry hartree contribution = 4.35517119 Ry xc contribution = -19.17259032 Ry ewald contribution = -67.20371830 Ry - averaged Fock potential = -0.00000000 Ry + Fock energy = 0.00000000 Ry DEXX 0. 1.E-10 convergence has been achieved in 10 iterations Writing output data file si.save init_run : 0.17s CPU 0.42s WALL ( 1 calls) electrons : 3.38s CPU 3.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.09s CPU 0.29s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 2.84s CPU 3.20s WALL ( 11 calls) sum_band : 0.45s CPU 0.57s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) mix_rho : 0.03s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 92 calls) cegterg : 2.68s CPU 3.02s WALL ( 44 calls) Called by *egterg: h_psi : 2.10s CPU 2.41s WALL ( 165 calls) g_psi : 0.02s CPU 0.02s WALL ( 117 calls) cdiaghg : 0.22s CPU 0.40s WALL ( 157 calls) Called by h_psi: add_vuspsi : 0.09s CPU 0.10s WALL ( 165 calls) General routines calbec : 0.12s CPU 0.17s WALL ( 165 calls) fft : 0.03s CPU 0.05s WALL ( 45 calls) fftw : 1.94s CPU 2.29s WALL ( 4926 calls) davcio : 0.07s CPU 0.11s WALL ( 136 calls) Parallel routines fft_scatter : 0.29s CPU 0.57s WALL ( 4971 calls) EXX routines PWSCF : 3.61s CPU 4.48s WALL This run was terminated on: 15:34:16 16Sep2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=