Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:49:15 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 Rhs 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)= 0.0300 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= -0.013655 starting charge 45.94021, renormalised to 46.00000 negative rho (up, down): 1.367E-02 0.000E+00 Starting wfc are 30 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 45.0 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): 1.896E-02 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -232.28045507 Ry Harris-Foulkes estimate = -234.59204211 Ry estimated scf accuracy < 5.09009048 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 negative rho (up, down): 1.913E-02 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -231.67573480 Ry Harris-Foulkes estimate = -235.86990326 Ry estimated scf accuracy < 30.56671955 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): 1.985E-02 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -232.97890934 Ry Harris-Foulkes estimate = -234.26634403 Ry estimated scf accuracy < 12.23222785 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): 2.060E-02 0.000E+00 total cpu time spent up to now is 3.7 secs total energy = -233.27877180 Ry Harris-Foulkes estimate = -233.92964050 Ry estimated scf accuracy < 5.83884613 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 2.267E-02 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -232.95409801 Ry Harris-Foulkes estimate = -233.77396294 Ry estimated scf accuracy < 10.29444325 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 2.330E-02 0.000E+00 total cpu time spent up to now is 4.8 secs total energy = -233.58674864 Ry Harris-Foulkes estimate = -233.84616167 Ry estimated scf accuracy < 8.87697838 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 2.466E-02 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -233.69805208 Ry Harris-Foulkes estimate = -233.78405296 Ry estimated scf accuracy < 4.47915760 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.74E-03, avg # of iterations = 1.0 negative rho (up, down): 2.613E-02 0.000E+00 total cpu time spent up to now is 5.9 secs total energy = -233.61016909 Ry Harris-Foulkes estimate = -233.72512436 Ry estimated scf accuracy < 2.38798258 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.19E-03, avg # of iterations = 1.0 negative rho (up, down): 2.897E-02 0.000E+00 total cpu time spent up to now is 6.5 secs total energy = -233.51903992 Ry Harris-Foulkes estimate = -233.62876131 Ry estimated scf accuracy < 1.98690537 Ry iteration # 10 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 1.0 negative rho (up, down): 3.085E-02 0.000E+00 total cpu time spent up to now is 7.0 secs total energy = -233.55606570 Ry Harris-Foulkes estimate = -233.56036871 Ry estimated scf accuracy < 0.04633678 Ry iteration # 11 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 3.0 negative rho (up, down): 3.389E-02 0.000E+00 total cpu time spent up to now is 7.6 secs total energy = -233.55135898 Ry Harris-Foulkes estimate = -233.55885964 Ry estimated scf accuracy < 0.07087232 Ry iteration # 12 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.0 negative rho (up, down): 3.514E-02 0.000E+00 total cpu time spent up to now is 8.1 secs total energy = -233.54693678 Ry Harris-Foulkes estimate = -233.56471325 Ry estimated scf accuracy < 0.65686441 Ry iteration # 13 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.0 negative rho (up, down): 3.572E-02 0.000E+00 total cpu time spent up to now is 8.7 secs total energy = -233.55626868 Ry Harris-Foulkes estimate = -233.55776198 Ry estimated scf accuracy < 0.02502638 Ry iteration # 14 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-05, avg # of iterations = 1.0 negative rho (up, down): 3.690E-02 0.000E+00 total cpu time spent up to now is 9.2 secs total energy = -233.55671497 Ry Harris-Foulkes estimate = -233.55781254 Ry estimated scf accuracy < 0.02084791 Ry iteration # 15 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 1.0 negative rho (up, down): 3.703E-02 0.000E+00 total cpu time spent up to now is 9.6 secs total energy = -233.55771356 Ry Harris-Foulkes estimate = -233.55765948 Ry estimated scf accuracy < 0.00914304 Ry iteration # 16 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 1.0 negative rho (up, down): 3.703E-02 0.000E+00 total cpu time spent up to now is 10.0 secs total energy = -233.55736630 Ry Harris-Foulkes estimate = -233.55774642 Ry estimated scf accuracy < 0.01033940 Ry iteration # 17 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 1.0 negative rho (up, down): 3.710E-02 0.000E+00 total cpu time spent up to now is 10.4 secs total energy = -233.55760489 Ry Harris-Foulkes estimate = -233.55762171 Ry estimated scf accuracy < 0.00101294 Ry iteration # 18 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-06, avg # of iterations = 6.0 negative rho (up, down): 3.684E-02 0.000E+00 total cpu time spent up to now is 10.8 secs total energy = -233.55762091 Ry Harris-Foulkes estimate = -233.55762479 Ry estimated scf accuracy < 0.00014157 Ry iteration # 19 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 1.0 negative rho (up, down): 3.685E-02 0.000E+00 total cpu time spent up to now is 11.3 secs total energy = -233.55762505 Ry Harris-Foulkes estimate = -233.55762724 Ry estimated scf accuracy < 0.00002265 Ry iteration # 20 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 3.0 negative rho (up, down): 3.675E-02 0.000E+00 total cpu time spent up to now is 11.8 secs total energy = -233.55762575 Ry Harris-Foulkes estimate = -233.55762980 Ry estimated scf accuracy < 0.00009960 Ry iteration # 21 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 1.0 negative rho (up, down): 3.669E-02 0.000E+00 total cpu time spent up to now is 12.4 secs total energy = -233.55762869 Ry Harris-Foulkes estimate = -233.55762859 Ry estimated scf accuracy < 0.00000713 Ry iteration # 22 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 1.0 negative rho (up, down): 3.668E-02 0.000E+00 total cpu time spent up to now is 12.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4104 PWs) bands (ev): -5.0704 -4.7749 -4.7503 -4.4396 -3.9892 -3.8762 -3.8447 -3.7018 -3.6906 -3.2596 -3.2274 -3.1401 -3.0474 -2.9813 -2.7592 -2.6163 -2.5885 -2.5331 -2.4514 -2.4078 -2.3379 -2.2738 -2.2263 -2.1865 -2.1452 -2.0352 -1.8929 -0.8000 the Fermi energy is -2.1591 ev ! total energy = -233.55762890 Ry Harris-Foulkes estimate = -233.55762899 Ry estimated scf accuracy < 0.00000081 Ry The total energy is the sum of the following terms: one-electron contribution = -393.50811930 Ry hartree contribution = 218.29267581 Ry xc contribution = -41.80478830 Ry ewald contribution = -16.52166303 Ry smearing contrib. (-TS) = -0.01573409 Ry convergence has been achieved in 22 iterations Writing output data file Rh011surf.save init_run : 1.76s CPU 1.76s WALL ( 1 calls) electrons : 11.02s CPU 11.08s WALL ( 1 calls) Called by init_run: wfcinit : 0.07s CPU 0.07s WALL ( 1 calls) potinit : 0.39s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 4.18s CPU 4.20s WALL ( 22 calls) sum_band : 3.01s CPU 3.03s WALL ( 22 calls) v_of_rho : 1.52s CPU 1.53s WALL ( 23 calls) newd : 2.29s CPU 2.31s WALL ( 23 calls) mix_rho : 0.14s CPU 0.14s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 45 calls) regterg : 4.05s CPU 4.07s WALL ( 22 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 22 calls) addusdens : 2.23s CPU 2.22s WALL ( 22 calls) Called by *egterg: h_psi : 2.67s CPU 2.67s WALL ( 61 calls) s_psi : 0.34s CPU 0.33s WALL ( 61 calls) g_psi : 0.01s CPU 0.01s WALL ( 38 calls) rdiaghg : 0.06s CPU 0.06s WALL ( 60 calls) Called by h_psi: h_psi:pot : 2.65s CPU 2.66s WALL ( 61 calls) h_psi:calbec : 0.56s CPU 0.55s WALL ( 61 calls) vloc_psi : 1.76s CPU 1.77s WALL ( 61 calls) add_vuspsi : 0.33s CPU 0.33s WALL ( 61 calls) General routines calbec : 0.79s CPU 0.80s WALL ( 83 calls) fft : 0.78s CPU 0.80s WALL ( 297 calls) fftw : 1.98s CPU 1.97s WALL ( 1640 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) Parallel routines fft_scatter : 0.86s CPU 0.88s WALL ( 1937 calls) PWSCF : 12.87s CPU 12.94s WALL This run was terminated on: 9:49:28 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=