Program PWSCF v.4.2CVS starts on 12Feb2010 at 15:57:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors 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... gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 64 npp = 64 ncplane = 4096 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 64 2587 86907 64 2587 86907 649 10849 bravais-lattice index = 2 lattice parameter (a_0) = 25.0000 a.u. unit-cell volume = 3906.2500 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 1.00 number of Kohn-Sham states= 5 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) celldm(1)= 25.000000 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 a_0) 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/a_0) 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 H read from file H.pbe-paw_kj.UPF Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00000 H( 1.00) Starting magnetic structure atomic species magnetization H 1.000 No symmetry found Cartesian axes site n. atom positions (a_0 units) 1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 2 gaussian broad. (Ry)= 0.0300 ngauss = 0 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 G cutoff = 1899.7722 ( 43454 G-vectors) FFT grid: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 5425, 5) NL pseudopotentials 0.17 Mb ( 5425, 2) Each V/rho on FFT grid 8.00 Mb ( 262144, 2) Each G-vector array 0.33 Mb ( 43454) G-vector shells 0.00 Mb ( 636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 5425, 20) Each subspace H/S matrix 0.00 Mb ( 20, 20) Each matrix 0.00 Mb ( 2, 5) Arrays for rho mixing 32.00 Mb ( 262144, 8) Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.003251 starting charge 0.99999, renormalised to 1.00000 negative rho (up, down): 0.325E-02 0.000E+00 Starting wfc are 1 atomic + 4 random wfc Checking if some PAW data can be deallocated... total cpu time spent up to now is 1.81 secs per-process dynamical memory: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 7.5 negative rho (up, down): 0.399E-02 0.000E+00 total cpu time spent up to now is 4.79 secs total energy = -0.99827313 Ry Harris-Foulkes estimate = -0.99861990 Ry estimated scf accuracy < 0.00134633 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-04, avg # of iterations = 1.0 negative rho (up, down): 0.423E-02 0.000E+00 total cpu time spent up to now is 6.26 secs total energy = -0.99828510 Ry Harris-Foulkes estimate = -0.99830258 Ry estimated scf accuracy < 0.00006057 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-06, avg # of iterations = 9.5 negative rho (up, down): 0.422E-02 0.000E+00 total cpu time spent up to now is 8.36 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): -7.5330 -0.6410 1.1211 1.1215 1.1215 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): -0.0780 2.3394 2.3867 2.3916 2.5181 the Fermi energy is -2.5074 ev ! total energy = -0.99828937 Ry Harris-Foulkes estimate = -0.99828938 Ry estimated scf accuracy < 0.00000021 Ry total all-electron energy = -0.998289 Ry The total energy is the sum of the following terms: one-electron contribution = -0.63405573 Ry hartree contribution = 0.43236970 Ry xc contribution = -0.61301858 Ry ewald contribution = -0.18339455 Ry one-center paw contrib. = -0.00019021 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 1.01 Bohr mag/cell convergence has been achieved in 3 iterations Writing output data file pwscf.save init_run : 1.70s CPU electrons : 6.55s CPU Called by init_run: wfcinit : 0.12s CPU potinit : 1.03s CPU Called by electrons: c_bands : 2.83s CPU ( 4 calls, 0.707 s avg) sum_band : 0.63s CPU ( 4 calls, 0.158 s avg) v_of_rho : 3.55s CPU ( 4 calls, 0.888 s avg) newd : 0.16s CPU ( 4 calls, 0.041 s avg) mix_rho : 0.11s CPU ( 4 calls, 0.027 s avg) Called by c_bands: init_us_2 : 0.03s CPU ( 18 calls, 0.002 s avg) regterg : 2.77s CPU ( 8 calls, 0.346 s avg) Called by *egterg: h_psi : 2.64s CPU ( 62 calls, 0.043 s avg) s_psi : 0.01s CPU ( 62 calls, 0.000 s avg) g_psi : 0.03s CPU ( 52 calls, 0.001 s avg) rdiaghg : 0.01s CPU ( 58 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.01s CPU ( 62 calls, 0.000 s avg) General routines calbec : 0.01s CPU ( 70 calls, 0.000 s avg) cft3s : 3.69s CPU ( 383 calls, 0.010 s avg) davcio : 0.06s CPU ( 26 calls, 0.002 s avg) Parallel routines PAW routines PAW_pot : 0.03s CPU ( 4 calls, 0.008 s avg) PAW_ddot : 0.00s CPU ( 6 calls, 0.000 s avg) PWSCF : 8.41s CPU time, 9.01s wall time This run was terminated on: 15:57:31 12Feb2010 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=