Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:22:53 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 80 21 6298 6298 847 Max 82 82 22 6304 6304 851 Sum 5769 5769 1517 453661 453661 61105 bravais-lattice index = 14 lattice parameter (alat) = 12.5364 a.u. unit-cell volume = 4693.3079 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.536442 celldm(2)= 1.442116 celldm(3)= 1.651794 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 1.442116 0.000000 ) a(3) = ( 0.000000 0.000000 1.651794 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.693425 -0.000000 ) b(3) = ( 0.000000 0.000000 0.605402 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7210582 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8258969 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7210582 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8258969 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7210582 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8258969 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7210582 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8258969 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 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 0.2018008), wk = 0.0740741 k( 3) = ( 0.0000000 0.2311418 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2311418 0.2018008), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2018008), wk = 0.1481481 k( 7) = ( 0.3333333 0.2311418 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2311418 0.2018008), wk = 0.2962963 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 = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 453661 G-vectors FFT dimensions: ( 72, 108, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.47 Mb ( 1580, 144) NL pseudopotentials 6.94 Mb ( 790, 576) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.05 Mb ( 6299) G-vector shells 0.02 Mb ( 3044) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.89 Mb ( 1580, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.53 Mb ( 576, 2, 144) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 119.84651, renormalised to 120.00000 Starting wfc are 136 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 7.9 secs per-process dynamical memory: 140.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 5.6 total cpu time spent up to now is 42.1 secs total energy = -545.03208994 Ry Harris-Foulkes estimate = -545.41833258 Ry estimated scf accuracy < 0.55807660 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-04, avg # of iterations = 6.1 total cpu time spent up to now is 62.3 secs total energy = -545.08622332 Ry Harris-Foulkes estimate = -545.32857286 Ry estimated scf accuracy < 0.44780325 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 3.2 total cpu time spent up to now is 78.3 secs total energy = -545.21401024 Ry Harris-Foulkes estimate = -545.23545139 Ry estimated scf accuracy < 0.04878960 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 7.4 total cpu time spent up to now is 96.6 secs total energy = -545.22240501 Ry Harris-Foulkes estimate = -545.22321162 Ry estimated scf accuracy < 0.00200306 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 7.9 total cpu time spent up to now is 117.6 secs total energy = -545.22293685 Ry Harris-Foulkes estimate = -545.22306162 Ry estimated scf accuracy < 0.00034813 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 132.8 secs total energy = -545.22303088 Ry Harris-Foulkes estimate = -545.22304910 Ry estimated scf accuracy < 0.00004880 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 2.2 total cpu time spent up to now is 148.2 secs total energy = -545.22304283 Ry Harris-Foulkes estimate = -545.22304414 Ry estimated scf accuracy < 0.00000387 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 168.7 secs total energy = -545.22304488 Ry Harris-Foulkes estimate = -545.22304488 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 186.3 secs total energy = -545.22304496 Ry Harris-Foulkes estimate = -545.22304495 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-12, avg # of iterations = 3.9 total cpu time spent up to now is 207.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 56691 PWs) bands (ev): -16.1038 -16.1038 -16.0975 -16.0975 -16.0888 -16.0888 -16.0857 -16.0857 -10.6892 -10.6892 -10.6431 -10.6431 -10.6326 -10.6326 -10.6322 -10.6322 -9.7826 -9.7826 -9.7487 -9.7487 -9.7176 -9.7176 -9.5888 -9.5888 -8.1337 -8.1337 -8.0453 -8.0453 -7.9665 -7.9665 -7.8833 -7.8833 -4.9458 -4.9458 -4.9031 -4.9031 -4.8879 -4.8879 -4.8452 -4.8452 -3.6121 -3.6121 -3.5456 -3.5456 -3.5150 -3.5150 -3.4810 -3.4810 -3.4635 -3.4635 -3.4411 -3.4411 -3.4384 -3.4384 -3.3636 -3.3636 -1.4381 -1.4381 -1.3262 -1.3262 -1.0713 -1.0713 -0.9757 -0.9757 0.0734 0.0734 0.1400 0.1400 0.5559 0.5559 0.6139 0.6139 0.6274 0.6274 0.7262 0.7262 0.8621 0.8621 0.9258 0.9258 1.0626 1.0626 1.1636 1.1636 1.2671 1.2671 1.2988 1.2988 1.4236 1.4236 1.5161 1.5161 1.6029 1.6029 1.7154 1.7154 1.7772 1.7772 1.7903 1.7903 1.9528 1.9528 1.9747 1.9747 2.0665 2.0665 2.1301 2.1301 2.1944 2.1944 2.3473 2.3473 2.5349 2.5349 2.6733 2.6733 2.7233 2.7233 2.8742 2.8742 4.7762 4.7762 4.8231 4.8231 4.9659 4.9659 5.2082 5.2082 7.3675 7.3675 8.0123 8.0123 8.0257 8.0257 8.1311 8.1311 8.3209 8.3209 8.3921 8.3921 8.4192 8.4192 8.5086 8.5086 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 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 0.2018 ( 56721 PWs) bands (ev): -16.1025 -16.1025 -16.0994 -16.0994 -16.0877 -16.0877 -16.0863 -16.0863 -10.6821 -10.6821 -10.6615 -10.6615 -10.6295 -10.6295 -10.6273 -10.6273 -9.7753 -9.7753 -9.7623 -9.7623 -9.6784 -9.6784 -9.6178 -9.6178 -8.0980 -8.0980 -8.0151 -8.0151 -8.0018 -8.0018 -7.9201 -7.9201 -4.9334 -4.9334 -4.9119 -4.9119 -4.8771 -4.8771 -4.8558 -4.8558 -3.5912 -3.5912 -3.5498 -3.5498 -3.5069 -3.5069 -3.4678 -3.4678 -3.4639 -3.4639 -3.4508 -3.4508 -3.4345 -3.4345 -3.3877 -3.3877 -1.3489 -1.3489 -1.2492 -1.2492 -1.1536 -1.1536 -1.0885 -1.0885 0.0924 0.0924 0.1163 0.1163 0.4946 0.4946 0.5096 0.5096 0.6520 0.6520 0.6686 0.6686 0.8454 0.8454 1.0024 1.0024 1.1628 1.1628 1.2028 1.2028 1.2351 1.2351 1.3282 1.3282 1.4241 1.4241 1.4969 1.4969 1.5341 1.5341 1.7252 1.7252 1.8652 1.8652 1.8947 1.8947 1.9687 1.9687 2.0326 2.0326 2.0700 2.0700 2.1256 2.1256 2.1947 2.1947 2.3235 2.3235 2.5272 2.5272 2.6400 2.6400 2.7540 2.7540 2.8656 2.8656 4.7637 4.7637 4.8248 4.8248 4.8709 4.8709 5.0073 5.0073 7.7067 7.7067 8.0833 8.0833 8.2443 8.2443 8.2999 8.2999 8.3252 8.3252 8.3531 8.3531 8.4589 8.4589 8.4795 8.4800 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 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 0.2311-0.0000 ( 56728 PWs) bands (ev): -16.1023 -16.1023 -16.0991 -16.0991 -16.0880 -16.0880 -16.0865 -16.0865 -10.6786 -10.6786 -10.6530 -10.6530 -10.6397 -10.6397 -10.6317 -10.6317 -9.7854 -9.7854 -9.7636 -9.7636 -9.6695 -9.6695 -9.6100 -9.6100 -8.1170 -8.1170 -8.0756 -8.0756 -7.9397 -7.9397 -7.9008 -7.9008 -4.9364 -4.9364 -4.9155 -4.9155 -4.8739 -4.8739 -4.8534 -4.8534 -3.5909 -3.5909 -3.5517 -3.5517 -3.5145 -3.5145 -3.4738 -3.4738 -3.4661 -3.4661 -3.4512 -3.4512 -3.4228 -3.4228 -3.3803 -3.3803 -1.4062 -1.4062 -1.3503 -1.3503 -1.0646 -1.0646 -1.0158 -1.0158 0.0538 0.0538 0.0965 0.0965 0.5223 0.5223 0.5429 0.5429 0.6255 0.6255 0.6956 0.6956 0.8293 0.8293 0.9836 0.9836 1.1521 1.1521 1.2148 1.2148 1.2810 1.2810 1.3108 1.3108 1.4570 1.4570 1.5000 1.5000 1.6270 1.6270 1.7388 1.7388 1.7715 1.7715 1.8164 1.8164 1.9273 1.9273 1.9694 1.9694 2.0513 2.0513 2.1019 2.1019 2.2763 2.2763 2.3471 2.3471 2.5424 2.5424 2.5961 2.5961 2.8232 2.8232 2.8677 2.8677 4.6928 4.6928 4.7323 4.7323 4.9913 4.9913 5.1037 5.1037 7.7947 7.7947 8.1537 8.1537 8.2417 8.2417 8.3365 8.3365 8.3990 8.3990 8.4456 8.4456 8.6193 8.6193 8.7065 8.7065 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 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 0.2311 0.2018 ( 56660 PWs) bands (ev): -16.1015 -16.1015 -16.0999 -16.0999 -16.0876 -16.0876 -16.0868 -16.0868 -10.6747 -10.6747 -10.6623 -10.6623 -10.6367 -10.6367 -10.6323 -10.6323 -9.7752 -9.7752 -9.7639 -9.7639 -9.6577 -9.6577 -9.6273 -9.6273 -8.0847 -8.0847 -8.0502 -8.0502 -7.9696 -7.9696 -7.9356 -7.9356 -4.9275 -4.9275 -4.9167 -4.9167 -4.8710 -4.8710 -4.8605 -4.8605 -3.5808 -3.5808 -3.5600 -3.5600 -3.4924 -3.4924 -3.4741 -3.4741 -3.4684 -3.4684 -3.4584 -3.4584 -3.4118 -3.4118 -3.3906 -3.3906 -1.3306 -1.3306 -1.2827 -1.2827 -1.1553 -1.1553 -1.1233 -1.1233 0.0345 0.0345 0.0606 0.0606 0.5142 0.5142 0.5695 0.5695 0.6005 0.6005 0.6386 0.6386 0.9101 0.9101 0.9899 0.9899 1.1971 1.1971 1.2349 1.2349 1.3141 1.3141 1.3607 1.3607 1.4760 1.4760 1.5939 1.5939 1.6041 1.6041 1.7650 1.7650 1.8197 1.8197 1.8422 1.8422 1.8978 1.8978 1.9440 1.9440 2.0533 2.0533 2.0842 2.0842 2.2122 2.2122 2.2728 2.2728 2.5452 2.5452 2.5962 2.5962 2.7530 2.7530 2.8054 2.8054 4.7977 4.7977 4.8305 4.8305 4.9635 4.9635 5.0450 5.0450 7.9251 7.9251 8.1812 8.1812 8.3033 8.3033 8.3325 8.3325 8.3864 8.3864 8.4469 8.4469 8.5943 8.5944 8.6531 8.6532 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 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 = 0.3333-0.0000-0.0000 ( 56740 PWs) bands (ev): -16.0982 -16.0982 -16.0942 -16.0942 -16.0898 -16.0898 -16.0891 -16.0891 -10.6805 -10.6805 -10.6516 -10.6516 -10.6470 -10.6470 -10.6417 -10.6417 -9.7449 -9.7449 -9.7344 -9.7344 -9.7304 -9.7304 -9.6375 -9.6375 -8.1191 -8.1191 -8.0755 -8.0755 -7.9441 -7.9441 -7.9023 -7.9023 -4.9294 -4.9294 -4.9017 -4.9017 -4.8737 -4.8737 -4.8430 -4.8430 -3.5869 -3.5869 -3.5659 -3.5659 -3.4865 -3.4865 -3.4747 -3.4747 -3.4437 -3.4437 -3.4358 -3.4358 -3.4142 -3.4142 -3.3993 -3.3993 -1.3421 -1.3421 -1.3032 -1.3032 -1.0734 -1.0734 -1.0216 -1.0216 0.1062 0.1062 0.1720 0.1720 0.2816 0.2816 0.3717 0.3717 0.7728 0.7728 0.8394 0.8394 0.8859 0.8859 0.9282 0.9282 1.0182 1.0182 1.1308 1.1308 1.2855 1.2855 1.3629 1.3629 1.4911 1.4911 1.5299 1.5299 1.6535 1.6535 1.7495 1.7495 1.7753 1.7753 1.8060 1.8060 1.8889 1.8889 1.9530 1.9530 2.0699 2.0699 2.0996 2.0996 2.2425 2.2425 2.3552 2.3552 2.5805 2.5805 2.6367 2.6367 2.7866 2.7866 2.8704 2.8704 4.7968 4.7968 4.8227 4.8227 5.0282 5.0282 5.1407 5.1407 8.0864 8.0864 8.1209 8.1209 8.2036 8.2036 8.3111 8.3111 8.3343 8.3343 8.4053 8.4053 8.4610 8.4610 8.7193 8.7197 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 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 = 0.3333-0.0000 0.2018 ( 56703 PWs) bands (ev): -16.0973 -16.0973 -16.0953 -16.0953 -16.0895 -16.0895 -16.0892 -16.0892 -10.6746 -10.6746 -10.6590 -10.6590 -10.6481 -10.6481 -10.6419 -10.6419 -9.7446 -9.7446 -9.7373 -9.7373 -9.7034 -9.7034 -9.6589 -9.6589 -8.0792 -8.0792 -8.0314 -8.0314 -7.9921 -7.9921 -7.9445 -7.9445 -4.9169 -4.9169 -4.8901 -4.8901 -4.8836 -4.8836 -4.8532 -4.8532 -3.5638 -3.5638 -3.5342 -3.5342 -3.5049 -3.5049 -3.4752 -3.4752 -3.4518 -3.4518 -3.4398 -3.4398 -3.4279 -3.4279 -3.3993 -3.3993 -1.2775 -1.2775 -1.2327 -1.2327 -1.1359 -1.1359 -1.1034 -1.1034 0.0323 0.0323 0.1248 0.1248 0.2601 0.2601 0.2901 0.2901 0.7752 0.7752 0.8471 0.8471 0.9503 0.9503 1.0212 1.0212 1.1080 1.1080 1.1152 1.1152 1.2588 1.2588 1.3666 1.3666 1.5146 1.5146 1.5863 1.5863 1.6626 1.6626 1.7414 1.7414 1.8168 1.8168 1.8837 1.8837 1.8974 1.8974 1.9521 1.9521 2.0726 2.0726 2.1278 2.1278 2.1778 2.1778 2.2943 2.2943 2.5941 2.5941 2.6723 2.6723 2.7294 2.7294 2.8268 2.8268 4.8038 4.8038 4.8517 4.8517 4.9350 4.9350 5.0256 5.0256 8.0051 8.0051 8.1419 8.1419 8.2994 8.2994 8.3114 8.3114 8.3960 8.3960 8.5054 8.5054 8.5993 8.5993 8.6848 8.6848 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 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 = 0.3333 0.2311-0.0000 ( 56696 PWs) bands (ev): -16.0972 -16.0972 -16.0952 -16.0952 -16.0896 -16.0896 -16.0892 -16.0892 -10.6765 -10.6765 -10.6633 -10.6633 -10.6447 -10.6447 -10.6408 -10.6408 -9.7543 -9.7543 -9.7499 -9.7499 -9.6861 -9.6861 -9.6493 -9.6493 -8.1087 -8.1087 -8.0868 -8.0868 -7.9353 -7.9353 -7.9142 -7.9142 -4.9178 -4.9178 -4.8947 -4.8947 -4.8777 -4.8777 -4.8547 -4.8547 -3.5628 -3.5628 -3.5347 -3.5347 -3.4935 -3.4935 -3.4796 -3.4796 -3.4571 -3.4571 -3.4361 -3.4361 -3.4242 -3.4242 -3.4098 -3.4098 -1.3217 -1.3217 -1.3010 -1.3010 -1.0733 -1.0733 -1.0473 -1.0473 -0.0021 -0.0021 0.1015 0.1015 0.2245 0.2245 0.3846 0.3846 0.7363 0.7363 0.8577 0.8577 0.9300 0.9300 1.0098 1.0098 1.0953 1.0953 1.2055 1.2055 1.2763 1.2763 1.3422 1.3422 1.4906 1.4906 1.5733 1.5733 1.6516 1.6516 1.7345 1.7345 1.7876 1.7876 1.8247 1.8247 1.8339 1.8339 1.9064 1.9064 2.0996 2.0996 2.1453 2.1453 2.2615 2.2615 2.3302 2.3302 2.5826 2.5826 2.6291 2.6291 2.8280 2.8280 2.8603 2.8603 4.7647 4.7647 4.7787 4.7787 5.0214 5.0214 5.0865 5.0865 8.1731 8.1731 8.2471 8.2471 8.3744 8.3744 8.4610 8.4610 8.4891 8.4891 8.5620 8.5620 8.6859 8.6859 8.7842 8.7842 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 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 = 0.3333 0.2311 0.2018 ( 56719 PWs) bands (ev): -16.0967 -16.0967 -16.0957 -16.0957 -16.0895 -16.0895 -16.0893 -16.0893 -10.6713 -10.6713 -10.6624 -10.6624 -10.6498 -10.6498 -10.6448 -10.6448 -9.7457 -9.7457 -9.7406 -9.7406 -9.6853 -9.6853 -9.6646 -9.6646 -8.0704 -8.0704 -8.0480 -8.0480 -7.9775 -7.9775 -7.9551 -7.9551 -4.9088 -4.9088 -4.8927 -4.8927 -4.8787 -4.8787 -4.8615 -4.8615 -3.5484 -3.5484 -3.5262 -3.5262 -3.5025 -3.5025 -3.4788 -3.4788 -3.4553 -3.4553 -3.4468 -3.4468 -3.4199 -3.4199 -3.4039 -3.4039 -1.2727 -1.2727 -1.2519 -1.2519 -1.1476 -1.1476 -1.1333 -1.1333 0.0393 0.0393 0.1087 0.1087 0.2139 0.2139 0.3053 0.3053 0.8254 0.8254 0.8613 0.8613 0.9179 0.9179 1.0108 1.0108 1.0949 1.0949 1.1534 1.1534 1.2943 1.2943 1.3640 1.3640 1.5305 1.5305 1.6042 1.6042 1.6837 1.6837 1.7286 1.7286 1.8171 1.8171 1.8616 1.8616 1.8870 1.8870 1.9446 1.9446 2.0692 2.0692 2.1177 2.1177 2.2047 2.2047 2.2570 2.2570 2.5983 2.5983 2.6493 2.6493 2.7593 2.7593 2.8024 2.8024 4.8411 4.8411 4.8617 4.8617 4.9864 4.9864 5.0333 5.0333 8.1287 8.1287 8.2356 8.2356 8.3260 8.3260 8.3971 8.3971 8.5114 8.5114 8.5803 8.5803 8.7578 8.7578 8.7782 8.7782 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 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 4.1347 ev ! total energy = -545.22304497 Ry Harris-Foulkes estimate = -545.22304497 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.68448868 Ry hartree contribution = 63.83680432 Ry xc contribution = -186.27297852 Ry ewald contribution = -384.10238209 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsI2Br.save init_run : 5.30s CPU 5.46s WALL ( 1 calls) electrons : 194.46s CPU 199.24s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 4.21s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 168.84s CPU 172.19s WALL ( 11 calls) sum_band : 20.21s CPU 20.97s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.16s CPU 0.16s WALL ( 11 calls) newd : 5.53s CPU 6.16s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.93s CPU 0.94s WALL ( 184 calls) cegterg : 152.86s CPU 156.10s WALL ( 88 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.97s WALL ( 88 calls) addusdens : 1.02s CPU 1.62s WALL ( 11 calls) Called by *egterg: h_psi : 101.06s CPU 101.87s WALL ( 517 calls) s_psi : 11.92s CPU 11.92s WALL ( 517 calls) g_psi : 0.31s CPU 0.29s WALL ( 421 calls) cdiaghg : 18.28s CPU 18.37s WALL ( 501 calls) cegterg:over : 9.12s CPU 9.11s WALL ( 421 calls) cegterg:upda : 9.10s CPU 9.11s WALL ( 421 calls) cegterg:last : 2.74s CPU 2.76s WALL ( 88 calls) cdiaghg:chol : 0.88s CPU 0.91s WALL ( 501 calls) cdiaghg:inve : 0.69s CPU 0.71s WALL ( 501 calls) cdiaghg:para : 1.46s CPU 1.42s WALL ( 1002 calls) Called by h_psi: h_psi:vloc : 76.09s CPU 76.79s WALL ( 517 calls) h_psi:vnl : 24.37s CPU 24.42s WALL ( 517 calls) add_vuspsi : 12.85s CPU 12.88s WALL ( 517 calls) General routines calbec : 15.33s CPU 15.36s WALL ( 605 calls) fft : 0.28s CPU 0.28s WALL ( 211 calls) fftw : 84.98s CPU 85.87s WALL ( 168936 calls) Parallel routines fft_scatter : 40.11s CPU 40.74s WALL ( 169147 calls) PWSCF : 3m30.96s CPU 3m39.09s WALL This run was terminated on: 4:26:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=