Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:49: 4 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 605 605 149 32827 32827 4101 Max 606 606 154 32830 32830 4106 Sum 1211 1211 303 65657 65657 8207 bravais-lattice index = 0 lattice parameter (alat) = 10.3151 a.u. unit-cell volume = 3880.3908 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 46.00 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) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.414214 0.000000 ) a(3) = ( 0.000000 0.000000 2.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.707107 0.000000 ) b(3) = ( 0.000000 0.000000 0.400000 ) 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) 2 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 Rhs 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)= 0.0300 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 32829 G-vectors FFT dimensions: ( 36, 48, 90) Estimated max dynamical RAM per process > 22.27MB Estimated total allocated dynamical RAM > 44.54MB Initial potential from superposition of free atoms Check: negative starting charge= -0.012822 starting charge 45.94021, renormalised to 46.00000 negative rho (up, down): 1.284E-02 0.000E+00 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.772E-02 0.000E+00 total cpu time spent up to now is 2.2 secs total energy = -232.89488951 Ry Harris-Foulkes estimate = -234.53807969 Ry estimated scf accuracy < 3.74171320 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.13E-03, avg # of iterations = 2.0 negative rho (up, down): 1.888E-02 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -232.76111219 Ry Harris-Foulkes estimate = -234.20135883 Ry estimated scf accuracy < 7.30137919 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.13E-03, avg # of iterations = 1.0 negative rho (up, down): 2.134E-02 0.000E+00 total cpu time spent up to now is 3.0 secs total energy = -233.22003759 Ry Harris-Foulkes estimate = -233.90452998 Ry estimated scf accuracy < 5.91993537 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.13E-03, avg # of iterations = 1.0 negative rho (up, down): 2.340E-02 0.000E+00 total cpu time spent up to now is 3.3 secs total energy = -233.43145649 Ry Harris-Foulkes estimate = -233.55739929 Ry estimated scf accuracy < 1.61223309 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 1.0 negative rho (up, down): 2.380E-02 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -233.50028442 Ry Harris-Foulkes estimate = -233.53000938 Ry estimated scf accuracy < 1.03953891 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 1.0 negative rho (up, down): 2.504E-02 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -233.48410010 Ry Harris-Foulkes estimate = -233.53836582 Ry estimated scf accuracy < 2.44922198 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-03, avg # of iterations = 1.0 negative rho (up, down): 2.703E-02 0.000E+00 total cpu time spent up to now is 4.5 secs total energy = -233.48644460 Ry Harris-Foulkes estimate = -233.50980250 Ry estimated scf accuracy < 0.16198389 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 1.0 negative rho (up, down): 2.815E-02 0.000E+00 total cpu time spent up to now is 4.8 secs total energy = -233.49859652 Ry Harris-Foulkes estimate = -233.55562714 Ry estimated scf accuracy < 3.61591690 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 1.0 negative rho (up, down): 2.979E-02 0.000E+00 total cpu time spent up to now is 5.2 secs total energy = -233.44049946 Ry Harris-Foulkes estimate = -233.53963686 Ry estimated scf accuracy < 1.82154266 Ry iteration # 10 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 1.0 negative rho (up, down): 3.271E-02 0.000E+00 total cpu time spent up to now is 5.6 secs total energy = -233.50166306 Ry Harris-Foulkes estimate = -233.51244864 Ry estimated scf accuracy < 0.53286139 Ry iteration # 11 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-04, avg # of iterations = 1.0 negative rho (up, down): 3.420E-02 0.000E+00 total cpu time spent up to now is 6.0 secs total energy = -233.49868565 Ry Harris-Foulkes estimate = -233.50476700 Ry estimated scf accuracy < 0.12580325 Ry iteration # 12 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 1.0 negative rho (up, down): 3.411E-02 0.000E+00 total cpu time spent up to now is 6.5 secs total energy = -233.50220667 Ry Harris-Foulkes estimate = -233.50354407 Ry estimated scf accuracy < 0.03734685 Ry iteration # 13 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 1.0 negative rho (up, down): 3.412E-02 0.000E+00 total cpu time spent up to now is 6.9 secs total energy = -233.50308140 Ry Harris-Foulkes estimate = -233.50306043 Ry estimated scf accuracy < 0.00111412 Ry iteration # 14 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 6.0 negative rho (up, down): 3.386E-02 0.000E+00 total cpu time spent up to now is 7.3 secs total energy = -233.50316239 Ry Harris-Foulkes estimate = -233.50313972 Ry estimated scf accuracy < 0.00018245 Ry iteration # 15 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 3.0 negative rho (up, down): 3.377E-02 0.000E+00 total cpu time spent up to now is 7.7 secs total energy = -233.50319151 Ry Harris-Foulkes estimate = -233.50319374 Ry estimated scf accuracy < 0.00023152 Ry iteration # 16 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-07, avg # of iterations = 1.0 negative rho (up, down): 3.350E-02 0.000E+00 total cpu time spent up to now is 8.1 secs total energy = -233.50319940 Ry Harris-Foulkes estimate = -233.50320228 Ry estimated scf accuracy < 0.00009968 Ry iteration # 17 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.0 negative rho (up, down): 3.353E-02 0.000E+00 total cpu time spent up to now is 8.6 secs total energy = -233.50320044 Ry Harris-Foulkes estimate = -233.50320960 Ry estimated scf accuracy < 0.00034649 Ry iteration # 18 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.0 negative rho (up, down): 3.348E-02 0.000E+00 total cpu time spent up to now is 9.0 secs total energy = -233.50320584 Ry Harris-Foulkes estimate = -233.50320635 Ry estimated scf accuracy < 0.00003340 Ry iteration # 19 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-08, avg # of iterations = 1.0 negative rho (up, down): 3.347E-02 0.000E+00 total cpu time spent up to now is 9.3 secs total energy = -233.50320672 Ry Harris-Foulkes estimate = -233.50320689 Ry estimated scf accuracy < 0.00000312 Ry iteration # 20 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 3.0 negative rho (up, down): 3.346E-02 0.000E+00 total cpu time spent up to now is 9.7 secs total energy = -233.50320669 Ry Harris-Foulkes estimate = -233.50320737 Ry estimated scf accuracy < 0.00001808 Ry iteration # 21 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 1.0 negative rho (up, down): 3.344E-02 0.000E+00 total cpu time spent up to now is 10.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4104 PWs) bands (ev): -5.1686 -4.9252 -4.8124 -4.4933 -4.1511 -3.9901 -3.8309 -3.7513 -3.7054 -3.2060 -3.1749 -3.1434 -2.9095 -2.8404 -2.7001 -2.5611 -2.5309 -2.5135 -2.4683 -2.4521 -2.3792 -2.3318 -2.2850 -2.1842 -2.1554 -2.0933 -1.9436 -0.9014 the Fermi energy is -2.1880 ev ! total energy = -233.50320695 Ry Harris-Foulkes estimate = -233.50320712 Ry estimated scf accuracy < 0.00000099 Ry The total energy is the sum of the following terms: one-electron contribution = -401.89332023 Ry hartree contribution = 222.45215326 Ry xc contribution = -41.78420203 Ry ewald contribution = -12.26291846 Ry smearing contrib. (-TS) = -0.01491949 Ry convergence has been achieved in 21 iterations Writing output data file Rh011bulk.save init_run : 1.68s CPU 1.69s WALL ( 1 calls) electrons : 8.40s CPU 8.41s WALL ( 1 calls) Called by init_run: wfcinit : 0.07s CPU 0.07s WALL ( 1 calls) potinit : 0.38s CPU 0.38s WALL ( 1 calls) Called by electrons: c_bands : 3.17s CPU 3.18s WALL ( 21 calls) sum_band : 2.26s CPU 2.26s WALL ( 21 calls) v_of_rho : 1.19s CPU 1.20s WALL ( 22 calls) newd : 1.82s CPU 1.83s WALL ( 22 calls) mix_rho : 0.10s CPU 0.10s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 43 calls) regterg : 3.08s CPU 3.09s WALL ( 21 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 21 calls) addusdens : 1.66s CPU 1.65s WALL ( 21 calls) Called by *egterg: h_psi : 1.96s CPU 1.98s WALL ( 54 calls) s_psi : 0.23s CPU 0.25s WALL ( 54 calls) g_psi : 0.00s CPU 0.01s WALL ( 32 calls) rdiaghg : 0.04s CPU 0.05s WALL ( 53 calls) Called by h_psi: h_psi:pot : 1.95s CPU 1.97s WALL ( 54 calls) h_psi:calbec : 0.49s CPU 0.48s WALL ( 54 calls) vloc_psi : 1.24s CPU 1.25s WALL ( 54 calls) add_vuspsi : 0.23s CPU 0.25s WALL ( 54 calls) General routines calbec : 0.70s CPU 0.70s WALL ( 75 calls) fft : 0.44s CPU 0.43s WALL ( 284 calls) fftw : 1.38s CPU 1.38s WALL ( 1546 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.36s CPU 0.34s WALL ( 1830 calls) PWSCF : 10.16s CPU 10.19s WALL This run was terminated on: 9:49:15 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=