Program PWSCF v.5.0.2 (svn rev. 9392) starts on 11Apr2014 at 23:12:39 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Reading input from ./dfpt_6x/100_6_1/pw.in file H.pz-vbc.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 811 811 230 16400 16400 2477 Max 813 813 232 16401 16401 2478 Sum 26003 26003 7389 524829 524829 79285 Title: Germanium bravais-lattice index = 0 lattice parameter (alat) = 4.8377 a.u. unit-cell volume = 3884.9939 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 10 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-15 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)= 4.837700 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) = ( 7.235000 0.000000 0.000000 ) a(2) = ( 0.000000 4.824250 0.000000 ) a(3) = ( 0.000000 0.000000 0.983117 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.138217 0.000000 0.000000 ) b(2) = ( 0.000000 0.207286 0.000000 ) b(3) = ( 0.000000 0.000000 1.017173 ) PseudoPot. # 1 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 PseudoPot. # 2 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: atomic species valence mass pseudopotential CA 4.00 12.01070 C ( 1.00) HA 1.00 1.00794 H ( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 CA tau( 1) = ( 0.6710535 0.6600877 0.0000000 ) 2 HA tau( 2) = ( 1.0941780 0.5726819 0.0000000 ) 3 HA tau( 3) = ( 0.6433203 1.0912502 0.0000000 ) 4 CA tau( 4) = ( 0.4286607 0.4493490 0.4915585 ) 5 HA tau( 5) = ( 0.0055359 0.5367364 0.4915585 ) 6 HA tau( 6) = ( 0.4564142 0.0181846 0.4915585 ) number of k points= 4 gaussian smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.3333333 k( 2) = ( 0.0000000 0.0000000 0.1695288), wk = 0.6666667 k( 3) = ( 0.0000000 0.0000000 0.3390576), wk = 0.6666667 k( 4) = ( 0.0000000 0.0000000 -0.5085865), wk = 0.3333333 Dense grid: 524829 G-vectors FFT dimensions: ( 225, 150, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 2046, 10) NL pseudopotentials 0.06 Mb ( 2046, 2) Each V/rho on FFT grid 0.51 Mb ( 33750) Each G-vector array 0.13 Mb ( 16401) G-vector shells 0.06 Mb ( 8361) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.25 Mb ( 2046, 40) Each subspace H/S matrix 0.00 Mb ( 10, 10) Each matrix 0.00 Mb ( 2, 10) Arrays for rho mixing 4.12 Mb ( 33750, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.059403 starting charge 11.99984, renormalised to 12.00000 negative rho (up, down): 0.594E-01 0.000E+00 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 1.0 secs Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 negative rho (up, down): 0.295E-01 0.000E+00 total cpu time spent up to now is 2.5 secs total energy = -27.28518976 Ry Harris-Foulkes estimate = -27.75867803 Ry estimated scf accuracy < 0.82992785 Ry iteration # 2 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 6.92E-03, avg # of iterations = 3.5 negative rho (up, down): 0.157E-01 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -27.44186429 Ry Harris-Foulkes estimate = -27.46862407 Ry estimated scf accuracy < 0.06767251 Ry iteration # 3 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 5.64E-04, avg # of iterations = 5.8 negative rho (up, down): 0.203E-02 0.000E+00 total cpu time spent up to now is 5.0 secs total energy = -27.44453996 Ry Harris-Foulkes estimate = -27.44875095 Ry estimated scf accuracy < 0.01020928 Ry iteration # 4 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.51E-05, avg # of iterations = 5.5 negative rho (up, down): 0.126E-02 0.000E+00 total cpu time spent up to now is 6.2 secs total energy = -27.44573063 Ry Harris-Foulkes estimate = -27.44584231 Ry estimated scf accuracy < 0.00020857 Ry iteration # 5 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 9.2 negative rho (up, down): 0.253E-03 0.000E+00 total cpu time spent up to now is 8.0 secs total energy = -27.44578801 Ry Harris-Foulkes estimate = -27.44578515 Ry estimated scf accuracy < 0.00001065 Ry iteration # 6 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 8.87E-08, avg # of iterations = 5.0 negative rho (up, down): 0.568E-04 0.000E+00 total cpu time spent up to now is 9.3 secs total energy = -27.44578962 Ry Harris-Foulkes estimate = -27.44578970 Ry estimated scf accuracy < 0.00000135 Ry iteration # 7 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.5 negative rho (up, down): 0.507E-05 0.000E+00 total cpu time spent up to now is 10.5 secs total energy = -27.44579008 Ry Harris-Foulkes estimate = -27.44578990 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 4.0 negative rho (up, down): 0.347E-06 0.000E+00 total cpu time spent up to now is 11.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44579009 Ry estimated scf accuracy < 4.6E-09 Ry iteration # 9 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 2.2E-10 Ry iteration # 10 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.80E-12, avg # of iterations = 2.0 total cpu time spent up to now is 13.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.6E-11 Ry iteration # 11 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.31E-13, avg # of iterations = 2.0 total cpu time spent up to now is 14.6 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 1.9E-13 Ry iteration # 12 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 15.5 secs total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 2.2E-14 Ry iteration # 13 ecut= 100.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 16.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 65727 PWs) bands (ev): -19.9522 -13.7940 -11.8224 -7.3912 -7.0603 -6.4965 -0.3044 0.0206 0.1632 0.5734 k = 0.0000 0.0000 0.1695 ( 65633 PWs) bands (ev): -19.4789 -13.4807 -11.3517 -8.4051 -7.4634 -6.9673 0.1885 0.6523 0.7950 1.2250 k = 0.0000 0.0000 0.3391 ( 65535 PWs) bands (ev): -18.0799 -13.5118 -10.6246 -10.0461 -8.1247 -7.1438 1.3404 2.5168 2.6798 2.9415 k = 0.0000 0.0000-0.5086 ( 65460 PWs) bands (ev): -15.8594 -15.8594 -9.6272 -9.6272 -8.3355 -8.3355 3.3960 3.3960 4.3355 4.3355 the Fermi energy is -4.6363 ev ! total energy = -27.44578998 Ry Harris-Foulkes estimate = -27.44578998 Ry estimated scf accuracy < 9.9E-16 Ry The total energy is the sum of the following terms: one-electron contribution = -161.76307635 Ry hartree contribution = 82.29655870 Ry xc contribution = -9.72927940 Ry ewald contribution = 61.75000708 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00001036 -0.00001121 0.00000000 atom 2 type 2 force = -0.00000706 0.00000213 0.00000000 atom 3 type 2 force = 0.00000277 0.00000656 0.00000000 atom 4 type 1 force = -0.00000254 0.00000400 0.00000000 atom 5 type 2 force = 0.00000087 -0.00000129 0.00000000 atom 6 type 2 force = -0.00000441 -0.00000018 0.00000000 Total force = 0.000020 Total SCF correction = 0.000001 Writing output data file GEPH_dfpt.save init_run : 0.84s CPU 0.91s WALL ( 1 calls) electrons : 13.68s CPU 15.16s WALL ( 1 calls) forces : 0.11s CPU 0.12s WALL ( 1 calls) Called by init_run: wfcinit : 0.30s CPU 0.36s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 10.51s CPU 11.62s WALL ( 13 calls) sum_band : 1.63s CPU 1.81s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.17s WALL ( 14 calls) mix_rho : 0.19s CPU 0.21s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 112 calls) cegterg : 10.48s CPU 11.57s WALL ( 52 calls) Called by *egterg: h_psi : 7.95s CPU 8.97s WALL ( 256 calls) g_psi : 0.06s CPU 0.06s WALL ( 200 calls) cdiaghg : 0.98s CPU 0.99s WALL ( 252 calls) Called by h_psi: add_vuspsi : 0.03s CPU 0.04s WALL ( 256 calls) General routines calbec : 0.08s CPU 0.09s WALL ( 260 calls) fft : 0.27s CPU 0.30s WALL ( 57 calls) fftw : 8.57s CPU 9.72s WALL ( 3612 calls) davcio : 0.00s CPU 0.04s WALL ( 164 calls) Parallel routines fft_scatter : 3.62s CPU 4.37s WALL ( 3669 calls) PWSCF : 14.92s CPU 16.58s WALL This run was terminated on: 23:12:56 11Apr2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=