Program PWSCF v.4.3.2 starts on 16Sep2011 at 15:23:11 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 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used ATT1.1.1 ATT1.1.2 ATT1.1.3 ATT1.1.4 ATT1.1.5 ATT1.1.6 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1434 1434 357 57654 57654 7179 Max 1435 1435 360 57659 57659 7184 Sum 2869 2869 717 115313 115313 14363 Tot 1435 1435 359 bravais-lattice index = 1 lattice parameter (alat) = 15.0000 a.u. unit-cell volume = 3375.0000 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-08 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)= 15.000000 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 H read from file: ./H.pz-vbc.UPF MD5 check sum: 90becb985b714f09656c73597998d266 Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 131 points, 0 beta functions with: PseudoPot. # 2 for C read from file: ./C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 atomic species valence mass pseudopotential H 1.00 1.00000 H ( 1.00) C 4.00 12.00000 C ( 1.00) 24 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0798803 0.0798803 0.0798803 ) 2 H tau( 2) = ( -0.0798803 -0.0798803 0.0798803 ) 3 H tau( 3) = ( 0.0798803 -0.0798803 -0.0798803 ) 4 H tau( 4) = ( -0.0798803 0.0798803 -0.0798803 ) 5 C tau( 5) = ( 0.0000000 0.0000000 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: 57657 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 3590, 5) NL pseudopotentials 0.05 Mb ( 3590, 1) Each V/rho on FFT grid 2.00 Mb ( 131072) Each G-vector array 0.22 Mb ( 28830) G-vector shells 0.01 Mb ( 761) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 5, 5) Each matrix 0.00 Mb ( 1, 5) Arrays for rho mixing 16.00 Mb ( 131072, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.002917 starting charge 7.99987, renormalised to 8.00000 negative rho (up, down): 0.292E-02 0.000E+00 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 1.6 secs Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 0.144E-02 0.000E+00 Exx not active 0. total cpu time spent up to now is 2.6 secs total energy = -15.84940715 Ry Harris-Foulkes estimate = -16.24267877 Ry estimated scf accuracy < 0.68541180 Ry iteration # 2 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 8.57E-03, avg # of iterations = 3.8 negative rho (up, down): 0.683E-03 0.000E+00 Exx not active 0. total cpu time spent up to now is 3.3 secs total energy = -15.96822268 Ry Harris-Foulkes estimate = -15.98278294 Ry estimated scf accuracy < 0.03868161 Ry iteration # 3 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 4.84E-04, avg # of iterations = 3.4 negative rho (up, down): 0.457E-06 0.000E+00 Exx not active 0. total cpu time spent up to now is 4.0 secs total energy = -15.96619760 Ry Harris-Foulkes estimate = -15.97039274 Ry estimated scf accuracy < 0.00879322 Ry iteration # 4 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.10E-04, avg # of iterations = 3.8 negative rho (up, down): 0.464E-04 0.000E+00 Exx not active 0. total cpu time spent up to now is 4.9 secs total energy = -15.96709290 Ry Harris-Foulkes estimate = -15.96884460 Ry estimated scf accuracy < 0.00317099 Ry iteration # 5 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 3.96E-05, avg # of iterations = 3.8 negative rho (up, down): 0.307E-05 0.000E+00 Exx not active 0. total cpu time spent up to now is 5.7 secs total energy = -15.96776612 Ry Harris-Foulkes estimate = -15.96780177 Ry estimated scf accuracy < 0.00009060 Ry iteration # 6 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 1.13E-06, avg # of iterations = 3.8 negative rho (up, down): 0.474E-07 0.000E+00 Exx not active 0. total cpu time spent up to now is 6.5 secs total energy = -15.96778245 Ry Harris-Foulkes estimate = -15.96778334 Ry estimated scf accuracy < 0.00000447 Ry iteration # 7 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 5.59E-08, avg # of iterations = 3.8 Exx not active 0. total cpu time spent up to now is 7.2 secs total energy = -15.96778321 Ry Harris-Foulkes estimate = -15.96778334 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 4.62E-09, avg # of iterations = 3.6 Exx not active 0. total cpu time spent up to now is 8.0 secs total energy = -15.96778326 Ry Harris-Foulkes estimate = -15.96778326 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 40.00 Ry beta=0.50 CG style diagonalization ethr = 2.70E-10, avg # of iterations = 3.6 Exx not active 0. total cpu time spent up to now is 8.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7182 PWs) bands (ev): -16.6118 -9.1110 -9.1110 -9.1110 -0.5651 highest occupied, lowest unoccupied level (ev): -9.1110 -0.5651 ! total energy = -15.96778326 Ry Harris-Foulkes estimate = -15.96778326 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.26101750 Ry hartree contribution = 18.41287416 Ry xc contribution = -6.14149282 Ry ewald contribution = 7.02185290 Ry - averaged Fock potential = -0.00000000 Ry + Fock energy = 0.00000000 Ry DEXX 0. 1.E-8 convergence has been achieved in 9 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00003368 0.00003368 0.00003368 atom 2 type 1 force = -0.00003368 -0.00003368 0.00003368 atom 3 type 1 force = 0.00003368 -0.00003368 -0.00003368 atom 4 type 1 force = -0.00003368 0.00003368 -0.00003368 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000117 Total SCF correction = 0.000038 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file ch4.save init_run : 0.41s CPU 1.10s WALL ( 1 calls) electrons : 6.04s CPU 6.99s WALL ( 1 calls) forces : 0.17s CPU 0.18s WALL ( 1 calls) Called by init_run: wfcinit : 0.11s CPU 0.76s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 4.06s CPU 4.46s WALL ( 9 calls) sum_band : 0.89s CPU 1.02s WALL ( 9 calls) v_of_rho : 0.56s CPU 0.60s WALL ( 10 calls) mix_rho : 0.36s CPU 0.39s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 19 calls) rcgdiagg : 3.41s CPU 3.68s WALL ( 9 calls) wfcrot : 0.74s CPU 1.51s WALL ( 9 calls) Called by *cgdiagg: h_psi : 4.03s CPU 4.60s WALL ( 134 calls) rdiaghg : 0.00s CPU 0.46s WALL ( 9 calls) Called by h_psi: add_vuspsi : 0.01s CPU 0.01s WALL ( 134 calls) General routines calbec : 0.03s CPU 0.20s WALL ( 263 calls) fft : 0.87s CPU 0.92s WALL ( 41 calls) fftw : 3.72s CPU 4.21s WALL ( 333 calls) davcio : 0.01s CPU 0.02s WALL ( 9 calls) Parallel routines fft_scatter : 1.03s CPU 1.21s WALL ( 374 calls) EXX routines PWSCF : 6.70s CPU 9.02s WALL This run was terminated on: 15:23:20 16Sep2011 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=