Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:49:28 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) No symmetry found Cartesian axes site n. atom positions (alat units) 1 Rh tau( 1) = ( 0.2500000 0.3500000 0.5000000 ) 2 Rhs 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)= 0.0300 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= -0.013103 starting charge 45.94021, renormalised to 46.00000 negative rho (up, down): 1.312E-02 0.000E+00 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 2.0 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): 1.807E-02 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -232.63926460 Ry Harris-Foulkes estimate = -234.56900036 Ry estimated scf accuracy < 4.31669375 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-03, avg # of iterations = 2.0 negative rho (up, down): 1.894E-02 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -232.24427912 Ry Harris-Foulkes estimate = -234.82518683 Ry estimated scf accuracy < 17.64531561 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-03, avg # of iterations = 2.0 negative rho (up, down): 1.956E-02 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -232.88430390 Ry Harris-Foulkes estimate = -234.32971190 Ry estimated scf accuracy < 13.75704106 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-03, avg # of iterations = 1.0 negative rho (up, down): 2.004E-02 0.000E+00 total cpu time spent up to now is 4.0 secs total energy = -232.92684957 Ry Harris-Foulkes estimate = -234.39922606 Ry estimated scf accuracy < 25.02119882 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-03, avg # of iterations = 1.0 negative rho (up, down): 2.253E-02 0.000E+00 total cpu time spent up to now is 4.5 secs total energy = -232.79677897 Ry Harris-Foulkes estimate = -234.06165695 Ry estimated scf accuracy < 19.40018269 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-03, avg # of iterations = 1.0 negative rho (up, down): 2.260E-02 0.000E+00 total cpu time spent up to now is 4.9 secs total energy = -233.66443040 Ry Harris-Foulkes estimate = -233.73310941 Ry estimated scf accuracy < 5.80132746 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.38E-03, avg # of iterations = 1.0 negative rho (up, down): 2.385E-02 0.000E+00 total cpu time spent up to now is 5.3 secs total energy = -233.62633960 Ry Harris-Foulkes estimate = -233.68942907 Ry estimated scf accuracy < 3.24234732 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.05E-03, avg # of iterations = 1.0 negative rho (up, down): 2.623E-02 0.000E+00 total cpu time spent up to now is 5.8 secs total energy = -233.46620568 Ry Harris-Foulkes estimate = -233.64522543 Ry estimated scf accuracy < 2.40066527 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.22E-03, avg # of iterations = 1.0 negative rho (up, down): 2.830E-02 0.000E+00 total cpu time spent up to now is 6.3 secs total energy = -233.52117813 Ry Harris-Foulkes estimate = -233.55356476 Ry estimated scf accuracy < 1.08085935 Ry iteration # 10 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 1.0 negative rho (up, down): 2.928E-02 0.000E+00 total cpu time spent up to now is 6.8 secs total energy = -233.50711514 Ry Harris-Foulkes estimate = -233.55698857 Ry estimated scf accuracy < 1.15638444 Ry iteration # 11 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 1.0 negative rho (up, down): 3.163E-02 0.000E+00 total cpu time spent up to now is 7.3 secs total energy = -233.50801632 Ry Harris-Foulkes estimate = -233.54431221 Ry estimated scf accuracy < 1.49290946 Ry iteration # 12 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.35E-03, avg # of iterations = 1.0 negative rho (up, down): 3.286E-02 0.000E+00 total cpu time spent up to now is 7.7 secs total energy = -233.52700398 Ry Harris-Foulkes estimate = -233.52936378 Ry estimated scf accuracy < 0.10870015 Ry iteration # 13 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 1.0 negative rho (up, down): 3.438E-02 0.000E+00 total cpu time spent up to now is 8.1 secs total energy = -233.52667911 Ry Harris-Foulkes estimate = -233.52785148 Ry estimated scf accuracy < 0.03696925 Ry iteration # 14 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.04E-05, avg # of iterations = 1.0 negative rho (up, down): 3.482E-02 0.000E+00 total cpu time spent up to now is 8.6 secs total energy = -233.52747409 Ry Harris-Foulkes estimate = -233.52752839 Ry estimated scf accuracy < 0.00265399 Ry iteration # 15 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-06, avg # of iterations = 6.0 negative rho (up, down): 3.448E-02 0.000E+00 total cpu time spent up to now is 9.0 secs total energy = -233.52773779 Ry Harris-Foulkes estimate = -233.52790968 Ry estimated scf accuracy < 0.00558290 Ry iteration # 16 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.77E-06, avg # of iterations = 1.0 negative rho (up, down): 3.438E-02 0.000E+00 total cpu time spent up to now is 9.4 secs total energy = -233.52785219 Ry Harris-Foulkes estimate = -233.52783922 Ry estimated scf accuracy < 0.00096364 Ry iteration # 17 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 1.0 negative rho (up, down): 3.425E-02 0.000E+00 total cpu time spent up to now is 9.8 secs total energy = -233.52787973 Ry Harris-Foulkes estimate = -233.52787987 Ry estimated scf accuracy < 0.00009829 Ry iteration # 18 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 1.0 negative rho (up, down): 3.419E-02 0.000E+00 total cpu time spent up to now is 10.2 secs total energy = -233.52788541 Ry Harris-Foulkes estimate = -233.52788445 Ry estimated scf accuracy < 0.00004965 Ry iteration # 19 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 1.0 negative rho (up, down): 3.414E-02 0.000E+00 total cpu time spent up to now is 10.6 secs total energy = -233.52789007 Ry Harris-Foulkes estimate = -233.52789104 Ry estimated scf accuracy < 0.00001733 Ry iteration # 20 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 1.0 negative rho (up, down): 3.411E-02 0.000E+00 total cpu time spent up to now is 11.1 secs total energy = -233.52789178 Ry Harris-Foulkes estimate = -233.52789168 Ry estimated scf accuracy < 0.00001118 Ry iteration # 21 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 negative rho (up, down): 3.412E-02 0.000E+00 total cpu time spent up to now is 11.5 secs total energy = -233.52789237 Ry Harris-Foulkes estimate = -233.52789307 Ry estimated scf accuracy < 0.00002242 Ry iteration # 22 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 negative rho (up, down): 3.410E-02 0.000E+00 total cpu time spent up to now is 12.0 secs total energy = -233.52789335 Ry Harris-Foulkes estimate = -233.52789309 Ry estimated scf accuracy < 0.00000717 Ry iteration # 23 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.0 negative rho (up, down): 3.413E-02 0.000E+00 total cpu time spent up to now is 12.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4104 PWs) bands (ev): -5.1188 -4.8386 -4.7596 -4.5581 -4.0097 -3.9452 -3.8275 -3.8060 -3.7597 -3.1878 -3.1723 -3.1322 -2.8745 -2.8478 -2.7799 -2.7356 -2.5380 -2.5125 -2.4777 -2.4152 -2.3812 -2.3138 -2.2783 -2.1864 -2.1633 -2.0548 -1.9062 -0.8320 the Fermi energy is -2.1857 ev ! total energy = -233.52789398 Ry Harris-Foulkes estimate = -233.52789396 Ry estimated scf accuracy < 0.00000046 Ry The total energy is the sum of the following terms: one-electron contribution = -398.77595227 Ry hartree contribution = 220.90367222 Ry xc contribution = -41.80144093 Ry ewald contribution = -13.84654969 Ry smearing contrib. (-TS) = -0.00762330 Ry convergence has been achieved in 23 iterations Writing output data file Rh011lay1.save init_run : 1.90s CPU 1.92s WALL ( 1 calls) electrons : 10.37s CPU 10.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.07s CPU 0.07s WALL ( 1 calls) potinit : 0.47s CPU 0.48s WALL ( 1 calls) Called by electrons: c_bands : 3.93s CPU 3.93s WALL ( 23 calls) sum_band : 2.85s CPU 2.85s WALL ( 23 calls) v_of_rho : 1.45s CPU 1.45s WALL ( 24 calls) newd : 2.18s CPU 2.18s WALL ( 24 calls) mix_rho : 0.13s CPU 0.13s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.06s WALL ( 47 calls) regterg : 3.81s CPU 3.81s WALL ( 23 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 23 calls) addusdens : 2.07s CPU 2.07s WALL ( 23 calls) Called by *egterg: h_psi : 2.47s CPU 2.49s WALL ( 55 calls) s_psi : 0.34s CPU 0.32s WALL ( 55 calls) g_psi : 0.01s CPU 0.01s WALL ( 31 calls) rdiaghg : 0.06s CPU 0.05s WALL ( 54 calls) Called by h_psi: h_psi:pot : 2.46s CPU 2.47s WALL ( 55 calls) h_psi:calbec : 0.53s CPU 0.54s WALL ( 55 calls) vloc_psi : 1.62s CPU 1.61s WALL ( 55 calls) add_vuspsi : 0.31s CPU 0.32s WALL ( 55 calls) General routines calbec : 0.79s CPU 0.80s WALL ( 78 calls) fft : 0.55s CPU 0.59s WALL ( 310 calls) fftw : 1.80s CPU 1.78s WALL ( 1690 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.58s CPU 0.53s WALL ( 2000 calls) PWSCF : 12.38s CPU 12.43s WALL This run was terminated on: 9:49:40 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=