Program PWSCF v.5.0.2 (svn rev. 9400) starts on 5Nov2012 at 20:58:43 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 Serial version 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 standard input gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 21465 8585 2145 2368925 599161 74773 Tot 10733 4293 1073 bravais-lattice index = 1 lattice parameter (alat) = 30.0000 a.u. unit-cell volume = 27000.0000 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 300.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = SLA LYP B88 BLYP ( 1 3 1 3 0) EXX-fraction = 0.00 celldm(1)= 30.000000 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) = ( 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 C read from file: /home/giannozz/Work/Pseudo/Web/UPF/C.blyp-van_ak.UPF MD5 check sum: 5806918ff79756457e631533c25b08f6 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 721 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 2 for H read from file: /home/giannozz/Work/Pseudo/Web/UPF/H.blyp-van_ak.UPF MD5 check sum: 43b56d53567289e609a4f62df139f449 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) H 1.00 1.00800 H ( 1.00) 4 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( -0.0208724 0.1194893 0.0000000 ) 2 C tau( 2) = ( 0.0198674 0.1946926 0.0000000 ) 3 H tau( 3) = ( -0.0896656 0.1187400 0.0000000 ) 4 H tau( 4) = ( -0.0142265 0.2540526 0.0000000 ) 5 H tau( 5) = ( 0.0883633 0.1984188 0.0000000 ) 6 C tau( 6) = ( 0.0208724 0.0375907 0.0000000 ) 7 C tau( 7) = ( -0.0208724 -0.0375907 0.0000000 ) 8 H tau( 8) = ( 0.0896766 0.0377461 0.0000000 ) 9 C tau( 9) = ( 0.0208724 -0.1194893 0.0000000 ) 10 H tau( 10) = ( -0.0896766 -0.0377461 0.0000000 ) 11 C tau( 11) = ( -0.0198674 -0.1946926 0.0000000 ) 12 H tau( 12) = ( 0.0896656 -0.1187400 0.0000000 ) 13 H tau( 13) = ( 0.0142265 -0.2540526 0.0000000 ) 14 H tau( 14) = ( -0.0883633 -0.1984188 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 1184463 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 299581 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.13 Mb ( 37387, 16) NL pseudopotentials 31.95 Mb ( 37387, 56) Each V/rho on FFT grid 88.99 Mb (5832000) Each G-vector array 9.04 Mb (1184463) G-vector shells 0.04 Mb ( 5703) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 18.26 Mb ( 37387, 64) Each subspace H/S matrix 0.03 Mb ( 64, 64) Each matrix 0.01 Mb ( 56, 16) Arrays for rho mixing 711.91 Mb (5832000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.009751 starting charge 31.99964, renormalised to 32.00000 negative rho (up, down): 0.975E-02 0.000E+00 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 17.4 secs per-process dynamical memory: 659.1 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 0.712E-02 0.000E+00 total cpu time spent up to now is 38.9 secs total energy = -77.76634348 Ry Harris-Foulkes estimate = -77.99015345 Ry estimated scf accuracy < 1.70745040 Ry iteration # 2 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.34E-03, avg # of iterations = 1.0 negative rho (up, down): 0.130E-01 0.000E+00 total cpu time spent up to now is 59.5 secs total energy = -77.07421723 Ry Harris-Foulkes estimate = -77.78056114 Ry estimated scf accuracy < 1.19272408 Ry iteration # 3 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 2.0 negative rho (up, down): 0.132E-01 0.000E+00 total cpu time spent up to now is 81.0 secs total energy = -77.49107530 Ry Harris-Foulkes estimate = -77.38074466 Ry estimated scf accuracy < 0.13795839 Ry iteration # 4 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 3.0 negative rho (up, down): 0.151E-01 0.000E+00 total cpu time spent up to now is 102.6 secs total energy = -77.29686594 Ry Harris-Foulkes estimate = -77.53654992 Ry estimated scf accuracy < 0.60896995 Ry iteration # 5 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 2.0 negative rho (up, down): 0.158E-01 0.000E+00 total cpu time spent up to now is 124.2 secs total energy = -77.33498919 Ry Harris-Foulkes estimate = -77.35706099 Ry estimated scf accuracy < 0.05140315 Ry iteration # 6 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 2.0 negative rho (up, down): 0.132E-01 0.000E+00 total cpu time spent up to now is 145.6 secs total energy = -77.34913652 Ry Harris-Foulkes estimate = -77.34463312 Ry estimated scf accuracy < 0.00139141 Ry iteration # 7 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.35E-06, avg # of iterations = 4.0 negative rho (up, down): 0.130E-01 0.000E+00 total cpu time spent up to now is 167.4 secs total energy = -77.35148018 Ry Harris-Foulkes estimate = -77.34978710 Ry estimated scf accuracy < 0.00177420 Ry iteration # 8 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.35E-06, avg # of iterations = 2.0 negative rho (up, down): 0.120E-01 0.000E+00 total cpu time spent up to now is 188.4 secs total energy = -77.35387106 Ry Harris-Foulkes estimate = -77.35162573 Ry estimated scf accuracy < 0.00047966 Ry iteration # 9 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 2.0 negative rho (up, down): 0.118E-01 0.000E+00 total cpu time spent up to now is 209.6 secs total energy = -77.35527126 Ry Harris-Foulkes estimate = -77.35392076 Ry estimated scf accuracy < 0.00017014 Ry iteration # 10 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 2.0 negative rho (up, down): 0.114E-01 0.000E+00 total cpu time spent up to now is 230.4 secs total energy = -77.35643384 Ry Harris-Foulkes estimate = -77.35528327 Ry estimated scf accuracy < 0.00010439 Ry iteration # 11 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 2.0 negative rho (up, down): 0.113E-01 0.000E+00 total cpu time spent up to now is 251.5 secs total energy = -77.35723635 Ry Harris-Foulkes estimate = -77.35644513 Ry estimated scf accuracy < 0.00002430 Ry iteration # 12 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 7.59E-08, avg # of iterations = 2.0 negative rho (up, down): 0.113E-01 0.000E+00 total cpu time spent up to now is 272.5 secs total energy = -77.35773420 Ry Harris-Foulkes estimate = -77.35723859 Ry estimated scf accuracy < 0.00000892 Ry iteration # 13 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 2.0 negative rho (up, down): 0.114E-01 0.000E+00 total cpu time spent up to now is 293.4 secs total energy = -77.35804124 Ry Harris-Foulkes estimate = -77.35773475 Ry estimated scf accuracy < 0.00000355 Ry iteration # 14 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 4.0 negative rho (up, down): 0.116E-01 0.000E+00 total cpu time spent up to now is 315.3 secs total energy = -77.35821139 Ry Harris-Foulkes estimate = -77.35804278 Ry estimated scf accuracy < 0.00000153 Ry iteration # 15 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 4.0 negative rho (up, down): 0.119E-01 0.000E+00 total cpu time spent up to now is 337.3 secs total energy = -77.35828636 Ry Harris-Foulkes estimate = -77.35821244 Ry estimated scf accuracy < 0.00000203 Ry iteration # 16 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.0 negative rho (up, down): 0.121E-01 0.000E+00 total cpu time spent up to now is 358.6 secs total energy = -77.35828107 Ry Harris-Foulkes estimate = -77.35828656 Ry estimated scf accuracy < 0.00000157 Ry iteration # 17 ecut= 30.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.0 negative rho (up, down): 0.163E-01 0.000E+00 total cpu time spent up to now is 378.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37387 PWs) bands (ev): -19.8954 -18.8629 -17.4065 -14.9950 -13.4432 -13.3309 -11.6039 -10.9941 -10.2339 -9.6161 -9.0387 -8.5337 -8.1446 -8.0298 -6.7871 -4.9805 ! total energy = -77.35576469 Ry Harris-Foulkes estimate = -77.35828121 Ry estimated scf accuracy < 0.00000092 Ry The total energy is the sum of the following terms: one-electron contribution = -330.39148108 Ry hartree contribution = 168.39679205 Ry xc contribution = -26.02265447 Ry ewald contribution = 110.66157880 Ry convergence has been achieved in 17 iterations Writing output data file pwscf.save init_run : 16.17s CPU 17.04s WALL ( 1 calls) electrons : 350.11s CPU 361.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 2.03s WALL ( 1 calls) potinit : 6.15s CPU 6.55s WALL ( 1 calls) Called by electrons: c_bands : 44.56s CPU 45.73s WALL ( 17 calls) sum_band : 100.50s CPU 102.49s WALL ( 17 calls) v_of_rho : 84.64s CPU 89.33s WALL ( 18 calls) newd : 102.92s CPU 104.56s WALL ( 18 calls) mix_rho : 13.57s CPU 13.67s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.20s CPU 1.23s WALL ( 35 calls) regterg : 42.68s CPU 43.84s WALL ( 17 calls) Called by *egterg: h_psi : 39.27s CPU 39.45s WALL ( 58 calls) s_psi : 1.06s CPU 1.06s WALL ( 58 calls) g_psi : 0.68s CPU 0.69s WALL ( 40 calls) rdiaghg : 0.05s CPU 0.12s WALL ( 57 calls) Called by h_psi: add_vuspsi : 1.04s CPU 1.05s WALL ( 58 calls) General routines calbec : 1.48s CPU 1.48s WALL ( 75 calls) fft : 71.96s CPU 72.05s WALL ( 283 calls) ffts : 1.85s CPU 1.85s WALL ( 35 calls) fftw : 30.21s CPU 30.30s WALL ( 888 calls) interpolate : 13.29s CPU 14.62s WALL ( 35 calls) davcio : 0.00s CPU 0.16s WALL ( 17 calls) PWSCF : 6m 6.77s CPU 6m18.98s WALL This run was terminated on: 21: 5: 2 5Nov2012 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=