Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25:10 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 181 150 39 14533 10920 1477 Max 182 151 40 14540 10941 1482 Sum 6541 5413 1427 523291 393589 53243 bravais-lattice index = 14 lattice parameter (alat) = 12.7764 a.u. unit-cell volume = 5312.0864 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.776437 celldm(2)= 1.554060 celldm(3)= 1.638959 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 1.554060 0.000000 ) a(3) = ( 0.000000 0.000000 1.638959 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.643476 -0.000000 ) b(3) = ( 0.000000 0.000000 0.610143 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Na 9.00 22.98980 Na( 1.00) In 13.00 114.81800 In( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7770300 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8194794 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2033812), wk = 0.0740741 k( 3) = ( 0.0000000 0.2144919 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2144919 0.2033812), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2033812), wk = 0.0740741 k( 7) = ( 0.3333333 0.2144919 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2144919 0.2033812), wk = 0.1481481 k( 9) = ( -0.3333333 0.0000000 0.2033812), wk = 0.0740741 k( 10) = ( -0.3333333 -0.2144919 0.2033812), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 523291 G-vectors FFT dimensions: ( 75, 120, 120) Smooth grid: 393589 G-vectors FFT dimensions: ( 72, 108, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.06 Mb ( 2748, 240) NL pseudopotentials 8.72 Mb ( 1374, 416) Each V/rho on FFT grid 0.55 Mb ( 36000) Each G-vector array 0.11 Mb ( 14533) G-vector shells 0.05 Mb ( 7205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 40.25 Mb ( 2748, 960) Each subspace H/S matrix 0.88 Mb ( 240, 240) Each matrix 3.05 Mb ( 416, 2, 240) Arrays for rho mixing 4.39 Mb ( 36000, 8) Initial potential from superposition of free atoms starting charge 199.96272, renormalised to 200.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 4.3 total cpu time spent up to now is 95.0 secs total energy = -1428.87569685 Ry Harris-Foulkes estimate = -1429.30137125 Ry estimated scf accuracy < 0.64688925 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 3.4 total cpu time spent up to now is 143.9 secs total energy = -1428.99867774 Ry Harris-Foulkes estimate = -1429.21757641 Ry estimated scf accuracy < 0.38975833 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.5 total cpu time spent up to now is 188.2 secs total energy = -1429.09861126 Ry Harris-Foulkes estimate = -1429.11007826 Ry estimated scf accuracy < 0.02467361 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.7 total cpu time spent up to now is 235.3 secs total energy = -1429.10426505 Ry Harris-Foulkes estimate = -1429.10504213 Ry estimated scf accuracy < 0.00214287 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 4.1 total cpu time spent up to now is 280.5 secs total energy = -1429.10477406 Ry Harris-Foulkes estimate = -1429.10489661 Ry estimated scf accuracy < 0.00028144 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.0 total cpu time spent up to now is 318.6 secs total energy = -1429.10484392 Ry Harris-Foulkes estimate = -1429.10484221 Ry estimated scf accuracy < 0.00000635 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 366.3 secs total energy = -1429.10484690 Ry Harris-Foulkes estimate = -1429.10484670 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 2.0 total cpu time spent up to now is 409.0 secs total energy = -1429.10484709 Ry Harris-Foulkes estimate = -1429.10484706 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 448.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 49197 PWs) bands (ev): -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -20.7705 -20.7705 -20.7705 -20.7705 -20.7704 -20.7704 -20.7703 -20.7703 -20.5952 -20.5952 -20.5951 -20.5951 -20.5950 -20.5950 -20.5949 -20.5949 -20.5881 -20.5881 -20.5880 -20.5880 -20.5880 -20.5880 -20.5879 -20.5879 -12.6386 -12.6386 -12.6309 -12.6309 -12.6227 -12.6227 -12.6205 -12.6205 -12.5979 -12.5979 -12.5921 -12.5921 -12.5855 -12.5855 -12.5822 -12.5822 -12.2496 -12.2496 -12.2305 -12.2305 -12.2269 -12.2269 -12.2228 -12.2228 -12.0721 -12.0721 -11.9021 -11.9021 -11.8787 -11.8787 -11.8054 -11.8054 -11.6767 -11.6767 -11.6696 -11.6696 -11.6632 -11.6632 -11.6519 -11.6519 -11.6294 -11.6294 -11.6193 -11.6193 -11.6097 -11.6097 -11.6037 -11.6037 -10.9355 -10.9355 -10.9065 -10.9065 -10.8969 -10.8969 -10.8778 -10.8778 -10.8622 -10.8622 -10.8403 -10.8403 -10.8123 -10.8123 -10.7984 -10.7984 -10.7071 -10.7071 -10.6938 -10.6938 -10.6781 -10.6781 -10.6735 -10.6735 -3.1532 -3.1532 -3.0403 -3.0403 -3.0004 -3.0004 -2.8843 -2.8843 -1.2048 -1.2048 -1.1534 -1.1534 -1.0595 -1.0595 -1.0420 -1.0420 -0.9573 -0.9573 -0.7756 -0.7756 -0.7565 -0.7565 -0.6709 -0.6709 -0.5894 -0.5894 -0.5027 -0.5027 -0.4810 -0.4810 -0.3096 -0.3096 -0.1492 -0.1492 -0.1031 -0.1031 -0.0127 -0.0127 0.1474 0.1474 0.1994 0.1994 0.2503 0.2503 0.2769 0.2769 0.4009 0.4009 0.4600 0.4600 0.5224 0.5224 0.5589 0.5589 0.6019 0.6019 0.6583 0.6583 0.7103 0.7103 0.7508 0.7508 0.7737 0.7737 0.8187 0.8187 0.8750 0.8750 0.9321 0.9321 0.9383 0.9383 1.0211 1.0211 1.0492 1.0492 1.1120 1.1120 1.1498 1.1498 1.1749 1.1749 1.2436 1.2436 1.3214 1.3214 1.3656 1.3656 1.3964 1.3964 1.4380 1.4380 1.6110 1.6110 1.6412 1.6412 4.4956 4.4956 5.2068 5.2068 5.4185 5.4185 5.4978 5.4978 7.0609 7.0609 7.3267 7.3267 7.4863 7.4863 7.6302 7.6302 7.7267 7.7267 7.8768 7.8768 8.0434 8.0434 8.2444 8.2444 8.2592 8.2592 8.3485 8.3485 8.4376 8.4377 8.5346 8.5346 8.6562 8.6562 8.7964 8.7964 8.8420 8.8420 8.8763 8.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2034 ( 49220 PWs) bands (ev): -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -20.7705 -20.7705 -20.7705 -20.7705 -20.7704 -20.7704 -20.7704 -20.7703 -20.5952 -20.5952 -20.5951 -20.5951 -20.5951 -20.5951 -20.5950 -20.5950 -20.5881 -20.5881 -20.5881 -20.5880 -20.5880 -20.5879 -20.5879 -20.5879 -12.6362 -12.6355 -12.6303 -12.6301 -12.6253 -12.6249 -12.6237 -12.6214 -12.5989 -12.5964 -12.5924 -12.5908 -12.5873 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0.7817 0.8089 0.8123 0.8523 0.8746 0.8967 0.9236 0.9315 0.9592 0.9629 1.0096 1.0210 1.0375 1.0650 1.0834 1.1034 1.1055 1.1329 1.1569 1.1750 1.2383 1.2607 1.2986 1.3095 1.3227 1.3577 1.3689 1.4435 1.4472 1.4573 1.5112 1.5326 1.5643 1.5861 4.7605 4.7621 5.2421 5.2430 5.2612 5.2656 5.3709 5.3778 7.1249 7.1316 7.2786 7.2788 7.5543 7.5767 7.6694 7.6782 7.7852 7.7981 7.9019 7.9264 7.9740 8.0021 8.1453 8.1885 8.2364 8.2607 8.2970 8.3009 8.3321 8.3609 8.4031 8.4130 8.5835 8.6009 8.6227 8.6335 8.8883 8.9261 8.9670 8.9682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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7.5130 7.5158 7.6840 7.6950 7.7586 7.7762 7.8178 7.8751 7.9184 7.9281 8.0182 8.0364 8.1703 8.1772 8.2206 8.2347 8.3108 8.3620 8.4844 8.5160 8.7395 8.7440 8.8725 8.9116 8.9408 8.9592 8.9617 8.9866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.5989 0.6057 0.6335 0.6454 0.6589 0.6976 0.7136 0.7455 0.8269 0.8518 0.8561 0.8641 0.8962 0.9124 0.9464 0.9874 1.0364 1.0420 1.0569 1.0676 1.1001 1.1180 1.1616 1.1816 1.2073 1.2222 1.2806 1.2851 1.2921 1.2962 1.3156 1.3378 1.3637 1.4031 1.4106 1.4246 1.4583 1.4747 1.5343 1.5592 5.0389 5.0406 5.0999 5.1006 5.4869 5.4880 5.5548 5.5549 7.2136 7.2286 7.2318 7.2358 7.3534 7.3684 7.4031 7.4556 7.5740 7.6158 7.6928 7.6938 7.8358 7.8398 7.9551 7.9564 8.0347 8.0499 8.1616 8.1706 8.1788 8.1918 8.1934 8.2227 8.4019 8.4097 8.4827 8.4920 8.7831 8.7932 8.8222 8.8320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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5.4008 5.4484 5.4546 7.2121 7.2167 7.2762 7.2872 7.3352 7.3451 7.4856 7.5332 7.5520 7.5744 7.6919 7.7503 7.8014 7.8107 7.9450 7.9572 7.9736 7.9861 8.0246 8.0427 8.1348 8.1643 8.2597 8.3007 8.3164 8.3369 8.4651 8.4766 8.6423 8.6629 8.7799 8.8092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.2034 ( 49199 PWs) bands (ev): -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -48.7366 -20.7705 -20.7705 -20.7705 -20.7705 -20.7704 -20.7704 -20.7704 -20.7703 -20.5952 -20.5952 -20.5952 -20.5951 -20.5951 -20.5950 -20.5950 -20.5950 -20.5881 -20.5881 -20.5880 -20.5880 -20.5880 -20.5880 -20.5880 -20.5879 -12.6350 -12.6321 -12.6291 -12.6280 -12.6268 -12.6253 -12.6228 -12.6213 -12.5991 -12.5975 -12.5933 -12.5915 -12.5888 -12.5873 -12.5860 -12.5844 -12.2491 -12.2473 -12.2428 -12.2400 -12.2321 -12.2307 -12.2296 -12.2251 -11.9302 -11.9208 -11.8929 -11.8841 -11.8534 -11.8443 -11.8287 -11.8191 -11.6759 -11.6757 -11.6675 -11.6653 -11.6627 -11.6605 -11.6548 -11.6524 -11.6343 -11.6324 -11.6260 -11.6230 -11.6187 -11.6164 -11.6096 -11.6087 -10.9497 -10.9479 -10.9419 -10.9406 -10.9292 -10.9268 -10.9245 -10.9224 -10.8533 -10.8446 -10.8404 -10.8351 -10.8219 -10.8130 -10.8087 -10.8068 -10.7229 -10.7177 -10.7127 -10.7109 -10.7009 -10.6943 -10.6910 -10.6875 -3.1443 -3.1431 -3.1357 -3.1344 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6449 ev ! total energy = -1429.10484711 Ry Harris-Foulkes estimate = -1429.10484711 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -755.41207748 Ry hartree contribution = 460.13125081 Ry xc contribution = -383.53498696 Ry ewald contribution = -750.28903348 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaInBr4.save init_run : 18.88s CPU 13.10s WALL ( 1 calls) electrons : 599.14s CPU 433.29s WALL ( 1 calls) Called by init_run: wfcinit : 15.88s CPU 10.95s WALL ( 1 calls) potinit : 0.48s CPU 0.42s WALL ( 1 calls) Called by electrons: c_bands : 462.36s CPU 361.18s WALL ( 10 calls) sum_band : 128.37s CPU 66.87s WALL ( 10 calls) v_of_rho : 0.59s CPU 0.31s WALL ( 10 calls) v_h : 0.04s CPU 0.02s WALL ( 10 calls) v_xc : 0.54s CPU 0.28s WALL ( 10 calls) newd : 7.56s CPU 4.81s WALL ( 10 calls) mix_rho : 0.58s CPU 0.30s WALL ( 10 calls) Called by c_bands: init_us_2 : 2.61s CPU 1.38s WALL ( 210 calls) cegterg : 439.77s CPU 349.05s WALL ( 100 calls) Called by sum_band: sum_band:bec : 2.98s CPU 1.52s WALL ( 100 calls) addusdens : 7.17s CPU 4.75s WALL ( 10 calls) Called by *egterg: h_psi : 286.42s CPU 196.45s WALL ( 427 calls) s_psi : 24.34s CPU 24.32s WALL ( 427 calls) g_psi : 1.11s CPU 1.13s WALL ( 317 calls) cdiaghg : 43.07s CPU 43.65s WALL ( 407 calls) cegterg:over : 32.02s CPU 32.02s WALL ( 317 calls) cegterg:upda : 26.11s CPU 27.41s WALL ( 317 calls) cegterg:last : 12.61s CPU 12.62s WALL ( 100 calls) cdiaghg:chol : 2.91s CPU 2.99s WALL ( 407 calls) cdiaghg:inve : 2.12s CPU 2.19s WALL ( 407 calls) cdiaghg:para : 4.28s CPU 4.26s WALL ( 814 calls) Called by h_psi: h_psi:vloc : 235.70s CPU 146.62s WALL ( 427 calls) h_psi:vnl : 47.30s CPU 47.29s WALL ( 427 calls) add_vuspsi : 23.12s CPU 23.12s WALL ( 427 calls) General routines calbec : 50.74s CPU 37.66s WALL ( 527 calls) fft : 1.95s CPU 1.03s WALL ( 304 calls) ffts : 0.50s CPU 0.25s WALL ( 80 calls) fftw : 292.65s CPU 169.99s WALL ( 305212 calls) interpolate : 0.93s CPU 0.48s WALL ( 80 calls) Parallel routines fft_scatter : 76.60s CPU 57.00s WALL ( 305596 calls) PWSCF : 10m34.65s CPU 7m49.90s WALL This run was terminated on: 0:33: 0 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=