Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:29 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 64 64 17 2913 2913 409 Max 65 65 18 2920 2920 415 Sum 4675 4675 1261 210031 210031 29627 bravais-lattice index = 14 lattice parameter (alat) = 14.5289 a.u. unit-cell volume = 2168.6261 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 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)= 14.528916 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 210031 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 736, 80) NL pseudopotentials 1.36 Mb ( 368, 242) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2919) G-vector shells 0.01 Mb ( 949) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.59 Mb ( 736, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.59 Mb ( 242, 2, 80) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 65.92326, renormalised to 66.00000 Starting wfc are 76 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 7.2 secs per-process dynamical memory: 112.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.6 secs total energy = -286.85425511 Ry Harris-Foulkes estimate = -287.26334266 Ry estimated scf accuracy < 0.54157991 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 3.5 total cpu time spent up to now is 35.0 secs total energy = -286.86490564 Ry Harris-Foulkes estimate = -287.33419221 Ry estimated scf accuracy < 1.05173965 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 2.9 total cpu time spent up to now is 44.4 secs total energy = -287.09158103 Ry Harris-Foulkes estimate = -287.10409830 Ry estimated scf accuracy < 0.03064647 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 8.6 total cpu time spent up to now is 56.2 secs total energy = -287.09764339 Ry Harris-Foulkes estimate = -287.09773017 Ry estimated scf accuracy < 0.00065520 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-07, avg # of iterations = 8.9 total cpu time spent up to now is 69.0 secs total energy = -287.09779889 Ry Harris-Foulkes estimate = -287.09778064 Ry estimated scf accuracy < 0.00002079 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 3.5 total cpu time spent up to now is 79.7 secs total energy = -287.09780574 Ry Harris-Foulkes estimate = -287.09780543 Ry estimated scf accuracy < 0.00000075 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.7 total cpu time spent up to now is 90.7 secs total energy = -287.09780617 Ry Harris-Foulkes estimate = -287.09780612 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-11, avg # of iterations = 3.2 total cpu time spent up to now is 100.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26229 PWs) bands (ev): -15.4261 -15.4261 -15.4068 -15.4068 -11.4922 -11.4922 -10.4722 -10.4722 -10.4572 -10.4572 -10.4572 -10.4572 -10.1811 -10.1811 -10.1811 -10.1811 -7.3811 -7.3811 -4.3043 -4.3043 -4.2258 -4.2258 -2.9673 -2.9673 -2.9673 -2.9673 -2.8481 -2.8481 -2.8481 -2.8481 -1.3606 -1.3606 -1.0543 -1.0543 -1.0543 -1.0543 1.0744 1.0744 1.0744 1.0744 1.1532 1.1532 1.8784 1.8784 1.8784 1.8784 1.9015 1.9015 1.9346 1.9346 1.9346 1.9346 1.9373 1.9373 2.1807 2.1807 2.4846 2.4846 2.4846 2.4846 2.6203 2.6203 2.8480 2.8480 2.8480 2.8480 5.3390 5.3390 5.8641 5.8641 5.8641 5.8641 7.9980 7.9980 8.2917 8.2917 8.2917 8.2917 8.9878 8.9891 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 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 0.3062 ( 26212 PWs) bands (ev): -15.4224 -15.4224 -15.4088 -15.4088 -11.4654 -11.4654 -10.5320 -10.5320 -10.4419 -10.4419 -10.4323 -10.4323 -10.2120 -10.2120 -10.2116 -10.2116 -7.3210 -7.3210 -4.2662 -4.2662 -4.2099 -4.2099 -2.9210 -2.9210 -2.8784 -2.8784 -2.8304 -2.8304 -2.7910 -2.7910 -1.4022 -1.4022 -1.0899 -1.0899 -0.9591 -0.9591 0.9606 0.9606 1.0657 1.0657 1.2148 1.2148 1.5719 1.5719 1.6157 1.6157 1.6284 1.6284 1.7809 1.7809 1.8853 1.8853 2.0844 2.0844 2.1949 2.1949 2.3596 2.3596 2.4925 2.4925 2.6680 2.6680 2.6895 2.6895 2.7263 2.7263 5.3313 5.3313 5.9962 5.9962 6.2333 6.2333 8.5605 8.5605 8.6627 8.6627 8.6785 8.6785 9.2951 9.2952 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 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 0.0000-0.6124 ( 26272 PWs) bands (ev): -15.4148 -15.4148 -15.4146 -15.4146 -11.4348 -11.4348 -10.6033 -10.6033 -10.4082 -10.4082 -10.3979 -10.3979 -10.2520 -10.2520 -10.2517 -10.2517 -7.2618 -7.2618 -4.2115 -4.2115 -4.2110 -4.2110 -2.8446 -2.8446 -2.8429 -2.8429 -2.7589 -2.7589 -2.7536 -2.7536 -1.5154 -1.5154 -1.0206 -1.0206 -0.8408 -0.8408 0.8461 0.8461 0.9973 0.9973 1.2899 1.2899 1.2958 1.2958 1.4259 1.4259 1.5260 1.5260 1.5292 1.5292 1.6248 1.6248 2.1748 2.1748 2.1881 2.1881 2.3524 2.3524 2.4636 2.4636 2.4907 2.4907 2.5764 2.5764 2.9737 2.9737 5.0973 5.0973 6.2741 6.2741 6.5735 6.5735 9.1922 9.1922 9.2201 9.2201 9.2540 9.2540 9.3134 9.3134 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 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 0.2887-0.1021 ( 26212 PWs) bands (ev): -15.4224 -15.4224 -15.4088 -15.4088 -11.4654 -11.4654 -10.5320 -10.5320 -10.4419 -10.4419 -10.4323 -10.4323 -10.2120 -10.2120 -10.2116 -10.2116 -7.3210 -7.3210 -4.2662 -4.2662 -4.2099 -4.2099 -2.9210 -2.9210 -2.8784 -2.8784 -2.8304 -2.8304 -2.7910 -2.7910 -1.4022 -1.4022 -1.0899 -1.0899 -0.9591 -0.9591 0.9606 0.9606 1.0657 1.0657 1.2148 1.2148 1.5719 1.5719 1.6157 1.6157 1.6284 1.6284 1.7809 1.7809 1.8853 1.8853 2.0844 2.0844 2.1949 2.1949 2.3596 2.3596 2.4925 2.4925 2.6680 2.6680 2.6895 2.6895 2.7263 2.7263 5.3313 5.3313 5.9962 5.9962 6.2333 6.2333 8.5605 8.5605 8.6627 8.6627 8.6785 8.6785 9.2951 9.2952 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 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 0.2887 0.2041 ( 26197 PWs) bands (ev): -15.4216 -15.4216 -15.4089 -15.4089 -11.4572 -11.4572 -10.4819 -10.4819 -10.4680 -10.4680 -10.4637 -10.4637 -10.2641 -10.2641 -10.1786 -10.1786 -7.3005 -7.3005 -4.2553 -4.2553 -4.2024 -4.2024 -2.9001 -2.9001 -2.8606 -2.8606 -2.8014 -2.8014 -2.7896 -2.7896 -1.3414 -1.3414 -1.0695 -1.0695 -1.0410 -1.0410 0.8544 0.8544 1.0672 1.0672 1.2614 1.2614 1.3943 1.3943 1.6048 1.6048 1.8023 1.8023 1.8339 1.8339 1.8665 1.8665 2.0419 2.0419 2.0665 2.0665 2.2771 2.2771 2.3362 2.3362 2.5026 2.5026 2.7332 2.7332 2.8524 2.8524 5.5586 5.5586 6.0611 6.0611 6.1229 6.1229 8.7244 8.7244 8.8793 8.8793 8.9095 8.9095 9.2461 9.2461 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 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 0.2887-0.7144 ( 26190 PWs) bands (ev): -15.4166 -15.4166 -15.4122 -15.4122 -11.4271 -11.4271 -10.5566 -10.5566 -10.4469 -10.4469 -10.4343 -10.4343 -10.2931 -10.2931 -10.2081 -10.2081 -7.2414 -7.2414 -4.2110 -4.2110 -4.1922 -4.1922 -2.8325 -2.8325 -2.7898 -2.7898 -2.7657 -2.7657 -2.7459 -2.7459 -1.3844 -1.3844 -1.0783 -1.0783 -0.9327 -0.9327 0.7750 0.7750 0.9268 0.9268 1.1842 1.1842 1.3434 1.3434 1.5022 1.5022 1.5740 1.5740 1.6559 1.6559 1.7849 1.7849 1.9846 1.9846 2.0506 2.0506 2.1802 2.1802 2.2775 2.2775 2.3256 2.3256 2.6150 2.6150 3.1068 3.1068 5.5283 5.5283 6.1899 6.1899 6.4390 6.4390 9.3726 9.3726 9.4941 9.4941 9.6055 9.6056 9.6681 9.6682 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 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 0.2887-0.4082 ( 26211 PWs) bands (ev): -15.4179 -15.4179 -15.4115 -15.4115 -11.4364 -11.4364 -10.5583 -10.5583 -10.4694 -10.4694 -10.4028 -10.4028 -10.2517 -10.2517 -10.2297 -10.2297 -7.2615 -7.2615 -4.2242 -4.2242 -4.1973 -4.1973 -2.8519 -2.8519 -2.8034 -2.8034 -2.7960 -2.7960 -2.7556 -2.7556 -1.3987 -1.3987 -1.1164 -1.1164 -0.8970 -0.8970 0.8908 0.8908 0.9687 0.9687 1.2228 1.2228 1.3275 1.3275 1.4070 1.4070 1.6380 1.6380 1.6899 1.6899 1.8035 1.8035 1.9732 1.9732 2.1399 2.1399 2.1834 2.1834 2.4213 2.4213 2.4924 2.4924 2.5328 2.5328 2.9992 2.9992 5.4741 5.4741 6.0615 6.0615 6.4781 6.4781 9.0803 9.0803 9.2830 9.2831 9.3890 9.3890 9.5667 9.5667 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 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 = 0.0000-0.5774 0.2041 ( 26272 PWs) bands (ev): -15.4148 -15.4148 -15.4146 -15.4146 -11.4348 -11.4348 -10.6033 -10.6033 -10.4082 -10.4082 -10.3979 -10.3979 -10.2520 -10.2520 -10.2517 -10.2517 -7.2618 -7.2618 -4.2115 -4.2115 -4.2110 -4.2110 -2.8446 -2.8446 -2.8429 -2.8429 -2.7589 -2.7589 -2.7536 -2.7536 -1.5154 -1.5154 -1.0206 -1.0206 -0.8408 -0.8408 0.8461 0.8461 0.9973 0.9973 1.2899 1.2899 1.2958 1.2958 1.4259 1.4259 1.5260 1.5260 1.5292 1.5292 1.6248 1.6248 2.1748 2.1748 2.1881 2.1881 2.3524 2.3524 2.4636 2.4636 2.4907 2.4907 2.5764 2.5764 2.9737 2.9737 5.0973 5.0973 6.2741 6.2741 6.5735 6.5735 9.1922 9.1922 9.2201 9.2202 9.2540 9.2541 9.3134 9.3135 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 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 = 0.0000-0.5774 0.5103 ( 26190 PWs) bands (ev): -15.4166 -15.4166 -15.4122 -15.4122 -11.4271 -11.4271 -10.5566 -10.5566 -10.4469 -10.4469 -10.4343 -10.4343 -10.2931 -10.2931 -10.2081 -10.2081 -7.2414 -7.2414 -4.2110 -4.2110 -4.1922 -4.1922 -2.8325 -2.8325 -2.7898 -2.7898 -2.7657 -2.7657 -2.7459 -2.7459 -1.3844 -1.3844 -1.0783 -1.0783 -0.9327 -0.9327 0.7750 0.7750 0.9268 0.9268 1.1842 1.1842 1.3434 1.3434 1.5022 1.5022 1.5740 1.5740 1.6559 1.6559 1.7849 1.7849 1.9846 1.9846 2.0506 2.0506 2.1802 2.1802 2.2775 2.2775 2.3256 2.3256 2.6150 2.6150 3.1068 3.1068 5.5283 5.5283 6.1899 6.1899 6.4390 6.4390 9.3726 9.3726 9.4941 9.4941 9.6056 9.6056 9.6682 9.6682 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 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 = 0.0000-0.5774-0.4082 ( 26238 PWs) bands (ev): -15.4172 -15.4172 -15.4110 -15.4110 -11.4194 -11.4194 -10.4822 -10.4822 -10.4702 -10.4702 -10.4625 -10.4625 -10.3741 -10.3741 -10.1760 -10.1760 -7.2205 -7.2205 -4.2055 -4.2055 -4.1794 -4.1794 -2.8305 -2.8305 -2.7517 -2.7517 -2.7424 -2.7424 -2.7341 -2.7341 -1.3104 -1.3104 -1.0894 -1.0894 -0.9661 -0.9661 0.6122 0.6122 0.7081 0.7081 1.3442 1.3442 1.4685 1.4685 1.5029 1.5029 1.7150 1.7150 1.7345 1.7345 1.7621 1.7621 1.8778 1.8778 1.9311 1.9311 2.0119 2.0119 2.0719 2.0719 2.2037 2.2037 2.7196 2.7196 3.2052 3.2052 5.7263 5.7263 6.2220 6.2220 6.3669 6.3669 9.4756 9.4756 9.7174 9.7174 9.8473 9.8473 9.8982 9.8982 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 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 = 0.2500-0.7217 0.1021 ( 26190 PWs) bands (ev): -15.4166 -15.4166 -15.4122 -15.4122 -11.4271 -11.4271 -10.5566 -10.5566 -10.4469 -10.4469 -10.4343 -10.4343 -10.2931 -10.2931 -10.2081 -10.2081 -7.2414 -7.2414 -4.2110 -4.2110 -4.1922 -4.1922 -2.8325 -2.8325 -2.7898 -2.7898 -2.7657 -2.7657 -2.7459 -2.7459 -1.3844 -1.3844 -1.0783 -1.0783 -0.9327 -0.9327 0.7750 0.7750 0.9268 0.9268 1.1842 1.1842 1.3434 1.3434 1.5022 1.5022 1.5740 1.5740 1.6559 1.6559 1.7849 1.7849 1.9846 1.9846 2.0506 2.0506 2.1802 2.1802 2.2775 2.2775 2.3256 2.3256 2.6150 2.6150 3.1068 3.1068 5.5283 5.5283 6.1899 6.1899 6.4390 6.4390 9.3726 9.3726 9.4941 9.4941 9.6055 9.6055 9.6681 9.6682 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 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 = 0.2500-0.7217 0.4082 ( 26211 PWs) bands (ev): -15.4179 -15.4179 -15.4115 -15.4115 -11.4364 -11.4364 -10.5583 -10.5583 -10.4694 -10.4694 -10.4028 -10.4028 -10.2517 -10.2517 -10.2297 -10.2297 -7.2615 -7.2615 -4.2242 -4.2242 -4.1973 -4.1973 -2.8519 -2.8519 -2.8034 -2.8034 -2.7960 -2.7960 -2.7556 -2.7556 -1.3987 -1.3987 -1.1164 -1.1164 -0.8970 -0.8970 0.8908 0.8908 0.9687 0.9687 1.2228 1.2228 1.3275 1.3275 1.4070 1.4070 1.6380 1.6380 1.6899 1.6899 1.8035 1.8035 1.9732 1.9732 2.1399 2.1399 2.1834 2.1834 2.4213 2.4213 2.4924 2.4924 2.5328 2.5328 2.9992 2.9992 5.4741 5.4741 6.0615 6.0615 6.4781 6.4781 9.0803 9.0804 9.2830 9.2831 9.3890 9.3890 9.5666 9.5667 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 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 = 0.2500-0.7217-0.2041 ( 26204 PWs) bands (ev): -15.4141 -15.4141 -15.4141 -15.4141 -11.4172 -11.4172 -10.5294 -10.5294 -10.4744 -10.4744 -10.4652 -10.4652 -10.2720 -10.2720 -10.2254 -10.2254 -7.2217 -7.2217 -4.1935 -4.1935 -4.1910 -4.1910 -2.7881 -2.7881 -2.7845 -2.7845 -2.7479 -2.7479 -2.7428 -2.7428 -1.3165 -1.3165 -1.0746 -1.0746 -1.0029 -1.0029 0.8212 0.8212 0.8476 0.8476 1.0684 1.0684 1.3127 1.3127 1.5508 1.5508 1.6570 1.6570 1.7274 1.7274 1.7574 1.7574 1.8339 1.8339 1.9231 1.9231 2.1200 2.1200 2.1405 2.1405 2.4309 2.4309 2.4727 2.4727 3.2171 3.2171 5.7389 5.7389 6.2449 6.2449 6.3225 6.3225 9.8380 9.8380 9.8449 9.8450 10.0188 10.0190 10.0833 10.0867 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 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 3.7221 ev ! total energy = -287.09780620 Ry Harris-Foulkes estimate = -287.09780619 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.01762849 Ry hartree contribution = 36.86669292 Ry xc contribution = -81.42624566 Ry ewald contribution = -220.52062496 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2TeBr6.save init_run : 3.28s CPU 3.52s WALL ( 1 calls) electrons : 93.05s CPU 93.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.61s CPU 2.68s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 79.74s CPU 80.30s WALL ( 9 calls) sum_band : 11.32s CPU 11.39s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.11s WALL ( 9 calls) newd : 1.98s CPU 2.03s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.23s WALL ( 247 calls) cegterg : 76.04s CPU 76.49s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.26s WALL ( 117 calls) addusdens : 0.40s CPU 0.42s WALL ( 9 calls) Called by *egterg: h_psi : 57.97s CPU 58.38s WALL ( 694 calls) s_psi : 1.49s CPU 1.51s WALL ( 694 calls) g_psi : 0.07s CPU 0.08s WALL ( 564 calls) cdiaghg : 11.66s CPU 11.67s WALL ( 668 calls) cegterg:over : 2.52s CPU 2.52s WALL ( 564 calls) cegterg:upda : 2.34s CPU 2.38s WALL ( 564 calls) cegterg:last : 0.68s CPU 0.69s WALL ( 117 calls) cdiaghg:chol : 0.56s CPU 0.52s WALL ( 668 calls) cdiaghg:inve : 0.30s CPU 0.35s WALL ( 668 calls) cdiaghg:para : 0.76s CPU 0.70s WALL ( 1336 calls) Called by h_psi: h_psi:vloc : 53.07s CPU 53.44s WALL ( 694 calls) h_psi:vnl : 4.81s CPU 4.83s WALL ( 694 calls) add_vuspsi : 2.55s CPU 2.55s WALL ( 694 calls) General routines calbec : 2.98s CPU 3.00s WALL ( 811 calls) fft : 0.15s CPU 0.18s WALL ( 173 calls) fftw : 59.63s CPU 60.10s WALL ( 124016 calls) Parallel routines fft_scatter : 24.60s CPU 25.25s WALL ( 124189 calls) PWSCF : 1m42.50s CPU 1m47.88s WALL This run was terminated on: 4:23:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=