Program PWSCF v.4.3.2 starts on 25May2016 at 15:35:51 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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors 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 Waiting for input... Reading input from stdin file Rh.pbe-rrkjus.UPF: wavefunction(s) 4D 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 805 313 97 90795 22957 3937 bravais-lattice index = 4 lattice parameter (alat) = 7.6015 a.u. unit-cell volume = 1901.9475 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 7.601500 celldm(2)= 0.000000 celldm(3)= 5.000000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.200000 ) PseudoPot. # 1 for Rh read from file: /home/vipin/espresso/espresso-4.3.2/pseudo/Rh.pbe-rrkjus.UPF MD5 check sum: 040b481039b5ea5e2926a4f739b335b6 Pseudo is Ultrasoft, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1191 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 9.00 102.90550 Rh( 1.00) 24 Sym.Ops. (with inversion) Cartesian axes site n. atom positions (alat units) 1 Rh tau( 1) = ( 0.5000018 0.2886754 2.4999942 ) 2 Rh tau( 2) = ( 0.9999982 0.5773500 2.5000012 ) number of k points= 16 Marzari-Vanderbilt smearing, width (Ry)= 0.2000 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0165289 k( 2) = ( 0.0000000 0.1049728 0.0000000), wk = 0.0991736 k( 3) = ( 0.0000000 0.2099456 0.0000000), wk = 0.0991736 k( 4) = ( 0.0000000 0.3149183 0.0000000), wk = 0.0991736 k( 5) = ( 0.0000000 0.4198911 0.0000000), wk = 0.0991736 k( 6) = ( 0.0000000 0.5248639 0.0000000), wk = 0.0991736 k( 7) = ( 0.0909091 0.1574592 0.0000000), wk = 0.0991736 k( 8) = ( 0.0909091 0.2624319 0.0000000), wk = 0.1983471 k( 9) = ( 0.0909091 0.3674047 0.0000000), wk = 0.1983471 k( 10) = ( 0.0909091 0.4723775 0.0000000), wk = 0.1983471 k( 11) = ( 0.0909091 0.5773503 0.0000000), wk = 0.0991736 k( 12) = ( 0.1818182 0.3149183 0.0000000), wk = 0.0991736 k( 13) = ( 0.1818182 0.4198911 0.0000000), wk = 0.1983471 k( 14) = ( 0.1818182 0.5248639 0.0000000), wk = 0.1983471 k( 15) = ( 0.2727273 0.4723775 0.0000000), wk = 0.0991736 k( 16) = ( 0.2727273 0.5773503 0.0000000), wk = 0.0991736 Dense grid: 90795 G-vectors FFT dimensions: ( 36, 36, 180) Smooth grid: 22957 G-vectors FFT dimensions: ( 24, 24, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 2935, 13) NL pseudopotentials 1.16 Mb ( 2935, 26) Each V/rho on FFT grid 3.56 Mb ( 233280) Each G-vector array 0.69 Mb ( 90795) G-vector shells 0.02 Mb ( 2508) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.33 Mb ( 2935, 52) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.01 Mb ( 26, 13) Arrays for rho mixing 28.48 Mb ( 233280, 8) Initial potential from superposition of free atoms starting charge 17.99860, renormalised to 18.00000 negative rho (up, down): 0.190E-04 0.000E+00 Starting wfc are 12 atomic + 1 random wfc total cpu time spent up to now is 9.8 secs per-process dynamical memory: 41.7 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.59E-04, avg # of iterations = 2.1 total cpu time spent up to now is 32.8 secs total energy = -88.07023447 Ry Harris-Foulkes estimate = -88.12080119 Ry estimated scf accuracy < 0.08867219 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 2.0 negative rho (up, down): 0.141E-02 0.000E+00 total cpu time spent up to now is 47.2 secs total energy = -88.07995724 Ry Harris-Foulkes estimate = -88.11552923 Ry estimated scf accuracy < 0.07450318 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 2.4 negative rho (up, down): 0.675E-04 0.000E+00 total cpu time spent up to now is 55.8 secs total energy = -88.09600916 Ry Harris-Foulkes estimate = -88.09717617 Ry estimated scf accuracy < 0.00292341 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 4.7 negative rho (up, down): 0.602E-06 0.000E+00 total cpu time spent up to now is 72.3 secs total energy = -88.09657876 Ry Harris-Foulkes estimate = -88.09658899 Ry estimated scf accuracy < 0.00003531 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 3.4 total cpu time spent up to now is 83.0 secs total energy = -88.09659248 Ry Harris-Foulkes estimate = -88.09659272 Ry estimated scf accuracy < 0.00000140 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-09, avg # of iterations = 2.4 total cpu time spent up to now is 92.9 secs total energy = -88.09659284 Ry Harris-Foulkes estimate = -88.09659288 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 1.8 total cpu time spent up to now is 100.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2935 PWs) bands (ev): -7.7925 -6.0834 -6.0832 -5.6317 -5.6315 -5.3444 -5.3442 -5.2947 -3.4273 -3.4272 -3.2828 -1.4975 1.7432 k = 0.0000 0.1050 0.0000 ( 2915 PWs) bands (ev): -7.6957 -6.1217 -6.0738 -6.0728 -6.0405 -5.2471 -4.9255 -4.8563 -3.5739 -3.3787 -3.3044 -1.2485 1.8433 k = 0.0000 0.2099 0.0000 ( 2895 PWs) bands (ev): -7.4457 -6.5958 -6.4743 -6.2194 -6.0554 -5.0586 -4.4918 -4.1927 -3.8635 -3.3486 -3.2603 -0.6567 2.1434 k = 0.0000 0.3149 0.0000 ( 2889 PWs) bands (ev): -7.3160 -6.8222 -6.8139 -6.3380 -6.0482 -4.7446 -4.1988 -4.1093 -3.5089 -3.3366 -3.1124 0.1100 2.6393 k = 0.0000 0.4199 0.0000 ( 2858 PWs) bands (ev): -7.5654 -7.0460 -6.5559 -6.4371 -6.0570 -4.3651 -4.2571 -4.0927 -3.1033 -2.9829 -2.8874 0.9694 0.9827 k = 0.0000 0.5249 0.0000 ( 2844 PWs) bands (ev): -7.7400 -7.1627 -6.4928 -6.3474 -6.0703 -4.3191 -4.1609 -4.0466 -2.9095 -2.6338 -2.4905 -0.2690 1.8524 k = 0.0909 0.1575 0.0000 ( 2897 PWs) bands (ev): -7.5211 -6.5325 -6.2875 -6.2016 -6.0477 -5.1242 -4.6272 -4.3567 -3.7929 -3.3337 -3.2881 -0.8371 2.0434 k = 0.0909 0.2624 0.0000 ( 2889 PWs) bands (ev): -7.3218 -6.9216 -6.5632 -6.3336 -6.0011 -4.8678 -4.2939 -4.0594 -3.8207 -3.2867 -3.1444 -0.1757 2.4434 k = 0.0909 0.3674 0.0000 ( 2875 PWs) bands (ev): -7.5624 -6.8549 -6.6669 -6.4665 -5.9595 -4.5125 -4.2684 -4.0603 -3.5024 -3.0008 -2.8808 0.6320 1.7551 k = 0.0909 0.4724 0.0000 ( 2858 PWs) bands (ev): -7.8158 -6.9723 -6.5618 -6.4295 -5.9353 -4.3864 -4.2176 -4.0302 -2.9753 -2.8940 -2.4195 0.2433 1.5263 k = 0.0909 0.5774 0.0000 ( 2844 PWs) bands (ev): -7.9062 -7.0205 -6.5950 -6.3274 -5.9283 -4.4220 -4.1243 -4.0386 -2.8570 -2.4087 -2.3389 -0.5224 2.1587 k = 0.1818 0.3149 0.0000 ( 2877 PWs) bands (ev): -7.5946 -6.8044 -6.6333 -6.4974 -5.8841 -4.5661 -4.3014 -3.9785 -3.7667 -2.9907 -2.8301 0.5103 2.3782 k = 0.1818 0.4199 0.0000 ( 2869 PWs) bands (ev): -7.9193 -6.7180 -6.6409 -6.5357 -5.7567 -4.5150 -4.2963 -3.8966 -3.3375 -2.8553 -2.2601 0.9072 1.3398 k = 0.1818 0.5249 0.0000 ( 2859 PWs) bands (ev): -8.0988 -6.7624 -6.7197 -6.3812 -5.6666 -4.6421 -4.1285 -4.0132 -2.7763 -2.4455 -1.9273 -0.3900 1.3857 k = 0.2727 0.4724 0.0000 ( 2873 PWs) bands (ev): -8.1730 -6.7675 -6.6044 -6.4554 -5.5135 -4.7851 -4.1619 -3.9670 -2.7436 -2.5247 -1.6753 0.0509 0.5026 k = 0.2727 0.5774 0.0000 ( 2858 PWs) bands (ev): -8.2617 -6.8127 -6.5670 -6.4229 -5.3515 -4.9541 -4.0790 -4.0478 -2.7002 -1.5557 -1.4743 -0.8589 -0.0508 the Fermi energy is -2.8965 ev ! total energy = -88.09659288 Ry Harris-Foulkes estimate = -88.09659286 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -427.59260520 Ry hartree contribution = 220.67649785 Ry xc contribution = -16.24138265 Ry ewald contribution = 135.03772296 Ry smearing contrib. (-TS) = 0.02317416 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 Total force = 0.000000 Total SCF correction = 0.000000 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -3.33 0.00001618 0.00000000 0.00000000 2.38 0.00 0.00 0.00000000 0.00001618 0.00000000 0.00 2.38 0.00 0.00000000 0.00000000 -0.00010018 0.00 0.00 -14.74 Writing output data file rhodium.save init_run : 7.10s CPU 9.81s WALL ( 1 calls) electrons : 74.75s CPU 90.98s WALL ( 1 calls) forces : 1.52s CPU 1.58s WALL ( 1 calls) stress : 6.23s CPU 6.52s WALL ( 1 calls) Called by init_run: wfcinit : 4.36s CPU 6.69s WALL ( 1 calls) potinit : 0.90s CPU 1.01s WALL ( 1 calls) Called by electrons: c_bands : 51.11s CPU 64.82s WALL ( 8 calls) sum_band : 16.03s CPU 16.84s WALL ( 8 calls) v_of_rho : 3.32s CPU 3.74s WALL ( 8 calls) newd : 5.07s CPU 6.31s WALL ( 8 calls) mix_rho : 0.25s CPU 0.28s WALL ( 8 calls) Called by c_bands: init_us_2 : 1.66s CPU 2.27s WALL ( 304 calls) cegterg : 49.44s CPU 51.76s WALL ( 128 calls) Called by *egterg: h_psi : 44.94s CPU 46.44s WALL ( 536 calls) s_psi : 1.61s CPU 1.64s WALL ( 536 calls) g_psi : 0.19s CPU 0.19s WALL ( 392 calls) cdiaghg : 0.55s CPU 0.56s WALL ( 504 calls) Called by h_psi: add_vuspsi : 1.63s CPU 1.65s WALL ( 536 calls) General routines calbec : 2.52s CPU 2.52s WALL ( 696 calls) fft : 2.30s CPU 2.60s WALL ( 136 calls) ffts : 0.07s CPU 0.08s WALL ( 16 calls) fftw : 41.88s CPU 43.76s WALL ( 10672 calls) interpolate : 0.37s CPU 0.48s WALL ( 16 calls) davcio : 0.03s CPU 12.89s WALL ( 432 calls) Parallel routines PWSCF : 1m29.83s CPU 1m49.16s WALL This run was terminated on: 15:37:40 25May2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=