Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:58:24 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 Parallel version (MPI), running on 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in CELL_PARAMETERS card 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 file Rh.pbe-rrkjus_lb.UPF: wavefunction(s) 4D renormalized file Rhs.pbe-rrkjus_lb.UPF: wavefunction(s) 4D 5S renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 150 150 36 9855 9855 1208 Max 153 153 39 9858 9858 1219 Sum 303 303 75 19713 19713 2427 bravais-lattice index = 0 lattice parameter (alat) = 10.3151 a.u. unit-cell volume = 1164.1169 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 45.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 10.315100 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) = ( 0.500000 0.000000 0.000000 ) a(2) = ( 0.000000 0.707107 0.000000 ) a(3) = ( 0.000000 0.000000 3.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 2.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.414214 0.000000 ) b(3) = ( 0.000000 0.000000 0.333333 ) PseudoPot. # 1 for Rh read from file: /home/pietro/espresso-svn/pseudo/Rh.pbe-rrkjus_lb.UPF MD5 check sum: 3bfcc64d8e7ab8bb9276227604551c72 Pseudo is Ultrasoft, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1491 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Rh read from file: /home/pietro/espresso-svn/pseudo/Rhs.pbe-rrkjus_lb.UPF MD5 check sum: 954e0d0f6abefe0e4771132aa4dc23b1 Pseudo is Ultrasoft, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1491 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rh 9.00 1.00000 Rh( 1.00) Rhs 10.00 1.00000 Rh( 1.00) 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Rh tau( 1) = ( 0.2500000 0.3500000 0.5000000 ) 2 Rh tau( 2) = ( 0.0000000 0.0000000 0.2500000 ) 3 Rh tau( 3) = ( 0.2500000 0.3500000 0.0000000 ) 4 Rh tau( 4) = ( 0.0000000 0.0000000 -0.2500000 ) 5 Rh tau( 5) = ( 0.2500000 0.3500000 -0.5000000 ) number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 9857 G-vectors FFT dimensions: ( 18, 24, 100) Estimated max dynamical RAM per process > 6.71MB Estimated total allocated dynamical RAM > 13.42MB Initial potential from superposition of free atoms Check: negative starting charge= -0.008981 starting charge 44.94023, renormalised to 45.00000 negative rho (up, down): 8.993E-03 0.000E+00 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 1.0 secs per-process dynamical memory: 17.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 1.019E-02 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -217.17802364 Ry Harris-Foulkes estimate = -222.22605062 Ry estimated scf accuracy < 10.42090633 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 1.121E-03 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -211.95783236 Ry Harris-Foulkes estimate = -233.51974148 Ry estimated scf accuracy < 222.34322052 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.175E-03 0.000E+00 total cpu time spent up to now is 1.4 secs total energy = -221.57030608 Ry Harris-Foulkes estimate = -222.36392160 Ry estimated scf accuracy < 9.78829666 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 1.309E-03 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -221.25766357 Ry Harris-Foulkes estimate = -221.67382240 Ry estimated scf accuracy < 4.08473040 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.08E-03, avg # of iterations = 1.0 negative rho (up, down): 1.371E-03 0.000E+00 total cpu time spent up to now is 1.7 secs total energy = -221.35925074 Ry Harris-Foulkes estimate = -221.36660481 Ry estimated scf accuracy < 0.67444135 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 6.0 negative rho (up, down): 1.425E-03 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -221.61196753 Ry Harris-Foulkes estimate = -221.69510991 Ry estimated scf accuracy < 2.06678132 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 negative rho (up, down): 1.600E-03 0.000E+00 total cpu time spent up to now is 1.9 secs total energy = -221.64265827 Ry Harris-Foulkes estimate = -221.75721590 Ry estimated scf accuracy < 9.34950610 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 2.0 negative rho (up, down): 1.551E-03 0.000E+00 total cpu time spent up to now is 2.0 secs total energy = -221.55544727 Ry Harris-Foulkes estimate = -221.84063252 Ry estimated scf accuracy < 9.06973841 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 negative rho (up, down): 1.591E-03 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -221.60007541 Ry Harris-Foulkes estimate = -221.62802010 Ry estimated scf accuracy < 1.96167500 Ry iteration # 10 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 negative rho (up, down): 1.610E-03 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -221.58444272 Ry Harris-Foulkes estimate = -221.60707730 Ry estimated scf accuracy < 0.96318353 Ry iteration # 11 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.0 negative rho (up, down): 2.454E-03 0.000E+00 total cpu time spent up to now is 2.4 secs total energy = -221.56873937 Ry Harris-Foulkes estimate = -221.59314257 Ry estimated scf accuracy < 0.31534377 Ry iteration # 12 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.01E-04, avg # of iterations = 1.0 negative rho (up, down): 3.370E-03 0.000E+00 total cpu time spent up to now is 2.5 secs total energy = -221.56592948 Ry Harris-Foulkes estimate = -221.57870771 Ry estimated scf accuracy < 0.16941229 Ry iteration # 13 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 1.0 negative rho (up, down): 1.150E-02 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -221.56927957 Ry Harris-Foulkes estimate = -221.57420204 Ry estimated scf accuracy < 0.04745756 Ry iteration # 14 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 negative rho (up, down): 1.302E-02 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -221.56802776 Ry Harris-Foulkes estimate = -221.57277181 Ry estimated scf accuracy < 0.06220705 Ry iteration # 15 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 negative rho (up, down): 1.422E-02 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -221.57084552 Ry Harris-Foulkes estimate = -221.57118863 Ry estimated scf accuracy < 0.00655274 Ry iteration # 16 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.0 negative rho (up, down): 1.458E-02 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -221.57116073 Ry Harris-Foulkes estimate = -221.57126146 Ry estimated scf accuracy < 0.00255151 Ry iteration # 17 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 1.0 negative rho (up, down): 1.477E-02 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -221.57120592 Ry Harris-Foulkes estimate = -221.57122713 Ry estimated scf accuracy < 0.00063122 Ry iteration # 18 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 1.0 negative rho (up, down): 1.505E-02 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -221.57120407 Ry Harris-Foulkes estimate = -221.57122982 Ry estimated scf accuracy < 0.00062291 Ry iteration # 19 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 1.0 negative rho (up, down): 1.451E-02 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -221.57121100 Ry Harris-Foulkes estimate = -221.57123201 Ry estimated scf accuracy < 0.00028785 Ry iteration # 20 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.40E-07, avg # of iterations = 1.0 negative rho (up, down): 1.435E-02 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -221.57121791 Ry Harris-Foulkes estimate = -221.57122862 Ry estimated scf accuracy < 0.00016072 Ry iteration # 21 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 1.0 negative rho (up, down): 1.436E-02 0.000E+00 total cpu time spent up to now is 3.4 secs total energy = -221.57122432 Ry Harris-Foulkes estimate = -221.57122493 Ry estimated scf accuracy < 0.00001329 Ry iteration # 22 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-08, avg # of iterations = 2.0 negative rho (up, down): 1.430E-02 0.000E+00 total cpu time spent up to now is 3.5 secs total energy = -221.57122493 Ry Harris-Foulkes estimate = -221.57122501 Ry estimated scf accuracy < 0.00000206 Ry iteration # 23 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 2.0 negative rho (up, down): 1.424E-02 0.000E+00 total cpu time spent up to now is 3.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1214 PWs) bands (ev): -3.5072 -2.1304 -1.7310 -1.5873 -1.0306 -0.3418 -0.3235 -0.2613 -0.0917 0.3698 0.4883 0.8826 0.9381 0.9911 1.4184 1.6911 1.7932 1.9838 2.1284 2.4319 2.5103 2.6835 2.7568 3.0686 3.5104 3.5321 3.6274 4.2069 the Fermi energy is 2.8152 ev ! total energy = -221.57122492 Ry Harris-Foulkes estimate = -221.57122507 Ry estimated scf accuracy < 0.00000058 Ry The total energy is the sum of the following terms: one-electron contribution = -1139.18625655 Ry hartree contribution = 596.92768566 Ry xc contribution = -40.82224290 Ry ewald contribution = 361.50730390 Ry smearing contrib. (-TS) = 0.00228497 Ry convergence has been achieved in 23 iterations Writing output data file Rh011.save init_run : 0.90s CPU 0.90s WALL ( 1 calls) electrons : 2.66s CPU 2.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 1.12s CPU 1.13s WALL ( 23 calls) sum_band : 0.67s CPU 0.67s WALL ( 23 calls) v_of_rho : 0.34s CPU 0.34s WALL ( 24 calls) newd : 0.53s CPU 0.53s WALL ( 24 calls) mix_rho : 0.04s CPU 0.03s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 47 calls) regterg : 1.10s CPU 1.10s WALL ( 23 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 23 calls) addusdens : 0.48s CPU 0.48s WALL ( 23 calls) Called by *egterg: h_psi : 0.64s CPU 0.64s WALL ( 69 calls) s_psi : 0.07s CPU 0.07s WALL ( 69 calls) g_psi : 0.00s CPU 0.00s WALL ( 45 calls) rdiaghg : 0.08s CPU 0.07s WALL ( 68 calls) Called by h_psi: h_psi:pot : 0.64s CPU 0.64s WALL ( 69 calls) h_psi:calbec : 0.17s CPU 0.16s WALL ( 69 calls) vloc_psi : 0.41s CPU 0.41s WALL ( 69 calls) add_vuspsi : 0.05s CPU 0.07s WALL ( 69 calls) General routines calbec : 0.24s CPU 0.23s WALL ( 92 calls) fft : 0.11s CPU 0.12s WALL ( 310 calls) fftw : 0.44s CPU 0.46s WALL ( 1838 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.06s CPU 0.09s WALL ( 2148 calls) PWSCF : 3.64s CPU 3.65s WALL This run was terminated on: 9:58:28 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=