Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:10:30 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 74 74 20 3626 3626 506 Max 75 75 21 3634 3634 511 Sum 5389 5389 1459 261403 261403 36661 bravais-lattice index = 14 lattice parameter (alat) = 15.6340 a.u. unit-cell volume = 2702.0545 (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)= 15.633985 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 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. # 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 Te 6.00 127.60000 Te( 1.00) I 7.00 126.90450 I( 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: 261403 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.13 Mb ( 922, 80) NL pseudopotentials 2.55 Mb ( 461, 362) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3632) G-vector shells 0.01 Mb ( 1076) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.50 Mb ( 922, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.88 Mb ( 362, 2, 80) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 65.92293, renormalised to 66.00000 Starting wfc are 76 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 6.3 secs per-process dynamical memory: 125.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 4.2 total cpu time spent up to now is 29.5 secs total energy = -308.10129000 Ry Harris-Foulkes estimate = -308.39702799 Ry estimated scf accuracy < 0.39702620 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 5.1 total cpu time spent up to now is 43.7 secs total energy = -308.08539900 Ry Harris-Foulkes estimate = -308.46910359 Ry estimated scf accuracy < 0.89395768 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 3.1 total cpu time spent up to now is 55.5 secs total energy = -308.27346564 Ry Harris-Foulkes estimate = -308.28700951 Ry estimated scf accuracy < 0.03486950 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-05, avg # of iterations = 5.8 total cpu time spent up to now is 68.3 secs total energy = -308.28016333 Ry Harris-Foulkes estimate = -308.28019568 Ry estimated scf accuracy < 0.00047944 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-07, avg # of iterations = 11.9 total cpu time spent up to now is 86.5 secs total energy = -308.28033183 Ry Harris-Foulkes estimate = -308.28031762 Ry estimated scf accuracy < 0.00002695 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 3.6 total cpu time spent up to now is 99.0 secs total energy = -308.28033926 Ry Harris-Foulkes estimate = -308.28033893 Ry estimated scf accuracy < 0.00000071 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.2 total cpu time spent up to now is 114.5 secs total energy = -308.28033995 Ry Harris-Foulkes estimate = -308.28033989 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-11, avg # of iterations = 2.8 total cpu time spent up to now is 126.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32647 PWs) bands (ev): -15.9597 -15.9597 -15.9541 -15.9541 -9.8738 -9.8738 -8.2552 -8.2552 -8.2377 -8.2377 -8.2377 -8.2377 -7.9112 -7.9112 -7.9112 -7.9112 -6.7908 -6.7908 -4.7734 -4.7734 -4.7358 -4.7358 -3.3797 -3.3797 -3.3797 -3.3797 -3.3108 -3.3108 -3.3108 -3.3108 -1.0283 -1.0283 -0.8748 -0.8748 -0.8748 -0.8748 0.9528 0.9528 0.9528 0.9528 1.3797 1.3797 1.5544 1.5544 1.8960 1.8960 2.1493 2.1493 2.1493 2.1493 2.3959 2.3959 2.3959 2.3959 2.6704 2.6704 2.8796 2.8796 2.8796 2.8796 2.9124 2.9124 3.4180 3.4180 3.4180 3.4180 4.9091 4.9091 5.4201 5.4201 5.4201 5.4201 7.4014 7.4014 7.6769 7.6769 7.6769 8.0384 8.0385 8.0510 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 ( 32634 PWs) bands (ev): -15.9587 -15.9587 -15.9548 -15.9548 -9.8526 -9.8526 -8.3446 -8.3446 -8.2178 -8.2178 -8.2066 -8.2066 -7.9533 -7.9533 -7.9524 -7.9524 -6.6948 -6.6948 -4.7511 -4.7511 -4.7244 -4.7244 -3.3540 -3.3540 -3.3285 -3.3285 -3.3026 -3.3026 -3.2813 -3.2813 -1.1047 -1.1047 -0.8376 -0.8376 -0.7453 -0.7453 0.9278 0.9278 0.9650 0.9650 1.4396 1.4396 1.5437 1.5437 1.8472 1.8472 1.8641 1.8641 2.1288 2.1288 2.1621 2.1621 2.2061 2.2061 2.5501 2.5501 2.6940 2.6940 2.9358 2.9358 2.9509 2.9509 3.1955 3.1955 3.2473 3.2473 4.8499 4.8499 5.5579 5.5579 5.7738 5.7738 7.9234 7.9234 7.9807 7.9807 7.9957 7.9957 8.3033 8.3033 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 ( 32586 PWs) bands (ev): -15.9566 -15.9566 -15.9566 -15.9566 -9.8299 -9.8299 -8.4374 -8.4374 -8.1726 -8.1726 -8.1604 -8.1604 -8.0097 -8.0097 -8.0086 -8.0086 -6.6078 -6.6078 -4.7220 -4.7220 -4.7197 -4.7197 -3.3125 -3.3125 -3.3104 -3.3104 -3.2654 -3.2654 -3.2612 -3.2612 -1.2299 -1.2299 -0.7108 -0.7108 -0.5835 -0.5835 0.9096 0.9096 0.9381 0.9381 1.3365 1.3365 1.5843 1.5843 1.6272 1.6272 1.7680 1.7680 1.8965 1.8965 1.9477 1.9477 2.1905 2.1905 2.4006 2.4006 2.8161 2.8161 2.8918 2.8918 2.9817 2.9817 3.0911 3.0911 3.1222 3.1222 4.5128 4.5128 5.8434 5.8434 6.0859 6.0859 8.4297 8.4297 8.4315 8.4315 8.4456 8.4457 8.4657 8.4658 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 ( 32634 PWs) bands (ev): -15.9587 -15.9587 -15.9548 -15.9548 -9.8526 -9.8526 -8.3446 -8.3446 -8.2178 -8.2178 -8.2066 -8.2066 -7.9533 -7.9533 -7.9524 -7.9524 -6.6948 -6.6948 -4.7511 -4.7511 -4.7244 -4.7244 -3.3540 -3.3540 -3.3285 -3.3285 -3.3026 -3.3026 -3.2813 -3.2813 -1.1047 -1.1047 -0.8376 -0.8376 -0.7453 -0.7453 0.9278 0.9278 0.9650 0.9650 1.4396 1.4396 1.5437 1.5437 1.8472 1.8472 1.8641 1.8641 2.1288 2.1288 2.1621 2.1621 2.2061 2.2061 2.5501 2.5501 2.6940 2.6940 2.9358 2.9358 2.9509 2.9509 3.1955 3.1955 3.2473 3.2473 4.8499 4.8499 5.5579 5.5579 5.7738 5.7738 7.9234 7.9234 7.9807 7.9807 7.9957 7.9957 8.3033 8.3033 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 ( 32655 PWs) bands (ev): -15.9586 -15.9586 -15.9549 -15.9549 -9.8461 -9.8461 -8.2810 -8.2810 -8.2561 -8.2561 -8.2479 -8.2479 -8.0233 -8.0233 -7.9078 -7.9078 -6.6605 -6.6605 -4.7447 -4.7447 -4.7196 -4.7196 -3.3372 -3.3372 -3.3234 -3.3234 -3.2925 -3.2925 -3.2759 -3.2759 -1.0030 -1.0030 -0.8607 -0.8607 -0.8075 -0.8075 0.8422 0.8422 1.0083 1.0083 1.5009 1.5009 1.5503 1.5503 1.7339 1.7339 1.8241 1.8241 2.0538 2.0538 2.1855 2.1855 2.3687 2.3687 2.5169 2.5169 2.5977 2.5977 2.7204 2.7204 2.9869 2.9869 3.0189 3.0189 3.2877 3.2877 5.1348 5.1348 5.5835 5.5835 5.6107 5.6107 8.1225 8.1225 8.1428 8.1428 8.2756 8.2757 8.3167 8.3167 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 ( 32624 PWs) bands (ev): -15.9572 -15.9572 -15.9559 -15.9559 -9.8238 -9.8238 -8.3792 -8.3792 -8.2266 -8.2266 -8.2130 -8.2130 -8.0628 -8.0628 -7.9474 -7.9474 -6.5735 -6.5735 -4.7197 -4.7197 -4.7104 -4.7104 -3.3007 -3.3007 -3.2847 -3.2847 -3.2720 -3.2720 -3.2561 -3.2561 -1.0751 -1.0751 -0.7967 -0.7967 -0.6670 -0.6670 0.8285 0.8285 0.9563 0.9563 1.3412 1.3412 1.5865 1.5865 1.6545 1.6545 1.8102 1.8102 1.9318 1.9318 2.0223 2.0223 2.1499 2.1499 2.3592 2.3592 2.6124 2.6124 2.7250 2.7250 2.7663 2.7663 3.0179 3.0179 3.2347 3.2347 5.0334 5.0334 5.6959 5.6959 5.8977 5.8977 8.6226 8.6226 8.7739 8.7739 8.8038 8.8038 8.8577 8.8577 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 ( 32644 PWs) bands (ev): -15.9576 -15.9576 -15.9557 -15.9557 -9.8308 -9.8308 -8.3825 -8.3825 -8.2568 -8.2568 -8.1664 -8.1664 -8.0088 -8.0088 -7.9756 -7.9756 -6.6048 -6.6048 -4.7272 -4.7272 -4.7142 -4.7142 -3.3151 -3.3151 -3.2884 -3.2884 -3.2839 -3.2839 -3.2642 -3.2642 -1.0914 -1.0914 -0.8546 -0.8546 -0.6305 -0.6305 0.9140 0.9140 0.9480 0.9480 1.3465 1.3465 1.6069 1.6069 1.6277 1.6277 1.8433 1.8433 1.9437 1.9437 2.0521 2.0521 2.1608 2.1608 2.4485 2.4485 2.5555 2.5555 2.8627 2.8627 2.9317 2.9317 2.9949 2.9949 3.1465 3.1465 5.0044 5.0044 5.5457 5.5457 5.9970 5.9970 8.3361 8.3361 8.5927 8.5927 8.6595 8.6596 8.6907 8.6907 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 ( 32586 PWs) bands (ev): -15.9566 -15.9566 -15.9566 -15.9566 -9.8299 -9.8299 -8.4373 -8.4373 -8.1726 -8.1726 -8.1604 -8.1604 -8.0097 -8.0097 -8.0086 -8.0086 -6.6078 -6.6078 -4.7220 -4.7220 -4.7197 -4.7197 -3.3125 -3.3125 -3.3104 -3.3104 -3.2654 -3.2654 -3.2612 -3.2612 -1.2299 -1.2299 -0.7108 -0.7108 -0.5836 -0.5836 0.9096 0.9096 0.9381 0.9381 1.3365 1.3365 1.5843 1.5843 1.6272 1.6272 1.7680 1.7680 1.8965 1.8965 1.9477 1.9477 2.1905 2.1905 2.4006 2.4006 2.8161 2.8161 2.8918 2.8918 2.9817 2.9817 3.0910 3.0910 3.1222 3.1222 4.5128 4.5128 5.8434 5.8434 6.0859 6.0859 8.4297 8.4297 8.4315 8.4315 8.4456 8.4456 8.4657 8.4657 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 ( 32624 PWs) bands (ev): -15.9572 -15.9572 -15.9559 -15.9559 -9.8238 -9.8238 -8.3792 -8.3792 -8.2266 -8.2266 -8.2130 -8.2130 -8.0628 -8.0628 -7.9474 -7.9474 -6.5735 -6.5735 -4.7197 -4.7197 -4.7104 -4.7104 -3.3007 -3.3007 -3.2847 -3.2847 -3.2720 -3.2720 -3.2561 -3.2561 -1.0751 -1.0751 -0.7967 -0.7967 -0.6670 -0.6670 0.8285 0.8285 0.9563 0.9563 1.3412 1.3412 1.5865 1.5865 1.6545 1.6545 1.8102 1.8102 1.9318 1.9318 2.0223 2.0223 2.1499 2.1499 2.3592 2.3592 2.6124 2.6124 2.7250 2.7250 2.7663 2.7663 3.0179 3.0179 3.2347 3.2347 5.0334 5.0334 5.6959 5.6959 5.8977 5.8977 8.6226 8.6226 8.7739 8.7739 8.8038 8.8038 8.8577 8.8577 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 ( 32804 PWs) bands (ev): -15.9575 -15.9575 -15.9556 -15.9556 -9.8176 -9.8176 -8.2716 -8.2716 -8.2581 -8.2581 -8.2532 -8.2532 -8.1824 -8.1824 -7.9044 -7.9044 -6.5382 -6.5382 -4.7158 -4.7158 -4.7034 -4.7034 -3.2944 -3.2944 -3.2739 -3.2739 -3.2644 -3.2644 -3.2425 -3.2425 -0.9665 -0.9665 -0.8467 -0.8467 -0.6762 -0.6762 0.7034 0.7034 0.8206 0.8206 1.4184 1.4184 1.7095 1.7095 1.7904 1.7904 1.8117 1.8117 1.8228 1.8228 1.9439 1.9439 2.3009 2.3009 2.3428 2.3428 2.3580 2.3580 2.5247 2.5247 2.6482 2.6482 3.0582 3.0582 3.3660 3.3660 5.2613 5.2613 5.6995 5.6995 5.7188 5.7188 8.9030 8.9030 8.9073 8.9073 8.9495 8.9495 9.0730 9.0730 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 ( 32624 PWs) bands (ev): -15.9572 -15.9572 -15.9559 -15.9559 -9.8238 -9.8238 -8.3792 -8.3792 -8.2266 -8.2266 -8.2130 -8.2130 -8.0628 -8.0628 -7.9474 -7.9474 -6.5735 -6.5735 -4.7197 -4.7197 -4.7104 -4.7104 -3.3007 -3.3007 -3.2847 -3.2847 -3.2720 -3.2720 -3.2561 -3.2561 -1.0751 -1.0751 -0.7967 -0.7967 -0.6670 -0.6670 0.8285 0.8285 0.9563 0.9563 1.3412 1.3412 1.5865 1.5865 1.6545 1.6545 1.8102 1.8102 1.9318 1.9318 2.0223 2.0223 2.1499 2.1499 2.3592 2.3592 2.6124 2.6124 2.7250 2.7250 2.7663 2.7663 3.0179 3.0179 3.2347 3.2347 5.0334 5.0334 5.6959 5.6959 5.8977 5.8977 8.6226 8.6226 8.7739 8.7739 8.8038 8.8038 8.8577 8.8577 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 ( 32644 PWs) bands (ev): -15.9576 -15.9576 -15.9557 -15.9557 -9.8308 -9.8308 -8.3825 -8.3825 -8.2568 -8.2568 -8.1664 -8.1664 -8.0088 -8.0088 -7.9756 -7.9756 -6.6048 -6.6048 -4.7272 -4.7272 -4.7142 -4.7142 -3.3151 -3.3151 -3.2884 -3.2884 -3.2839 -3.2839 -3.2642 -3.2642 -1.0914 -1.0914 -0.8546 -0.8546 -0.6305 -0.6305 0.9140 0.9140 0.9480 0.9480 1.3465 1.3465 1.6069 1.6069 1.6277 1.6277 1.8433 1.8433 1.9437 1.9437 2.0521 2.0521 2.1608 2.1608 2.4485 2.4485 2.5555 2.5555 2.8627 2.8627 2.9317 2.9317 2.9949 2.9949 3.1465 3.1465 5.0044 5.0044 5.5457 5.5457 5.9970 5.9970 8.3361 8.3361 8.5927 8.5927 8.6596 8.6596 8.6908 8.6909 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 ( 32596 PWs) bands (ev): -15.9566 -15.9566 -15.9566 -15.9566 -9.8166 -9.8166 -8.3467 -8.3467 -8.2650 -8.2650 -8.2547 -8.2547 -8.0255 -8.0255 -7.9745 -7.9745 -6.5442 -6.5442 -4.7114 -4.7114 -4.7071 -4.7071 -3.2777 -3.2777 -3.2759 -3.2759 -3.2631 -3.2631 -3.2592 -3.2592 -0.9755 -0.9755 -0.8213 -0.8213 -0.7256 -0.7256 0.8772 0.8772 0.8989 0.8989 1.2954 1.2954 1.5360 1.5360 1.7794 1.7794 1.7830 1.7830 1.9364 1.9364 2.0128 2.0128 2.0414 2.0414 2.2774 2.2774 2.5467 2.5467 2.6027 2.6027 2.8276 2.8276 2.9015 2.9015 3.2783 3.2783 5.3098 5.3098 5.7097 5.7097 5.7101 5.7101 9.0598 9.0598 9.0784 9.0785 9.2737 9.2745 9.2948 9.2956 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 3.7863 ev ! total energy = -308.28033997 Ry Harris-Foulkes estimate = -308.28033996 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -8.64478531 Ry hartree contribution = 29.60927773 Ry xc contribution = -123.90342354 Ry ewald contribution = -205.34140885 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2TeI6.save init_run : 3.82s CPU 4.00s WALL ( 1 calls) electrons : 118.15s CPU 120.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.02s CPU 3.07s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 101.46s CPU 102.50s WALL ( 9 calls) sum_band : 13.96s CPU 14.55s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.12s WALL ( 9 calls) newd : 2.79s CPU 3.33s WALL ( 9 calls) mix_rho : 0.06s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.45s WALL ( 247 calls) cegterg : 93.91s CPU 94.87s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.96s WALL ( 117 calls) addusdens : 0.57s CPU 1.09s WALL ( 9 calls) Called by *egterg: h_psi : 70.04s CPU 70.62s WALL ( 758 calls) s_psi : 3.56s CPU 3.52s WALL ( 758 calls) g_psi : 0.08s CPU 0.10s WALL ( 628 calls) cdiaghg : 13.94s CPU 13.97s WALL ( 732 calls) cegterg:over : 3.44s CPU 3.41s WALL ( 628 calls) cegterg:upda : 3.24s CPU 3.28s WALL ( 628 calls) cegterg:last : 0.84s CPU 0.86s WALL ( 117 calls) cdiaghg:chol : 0.56s CPU 0.59s WALL ( 732 calls) cdiaghg:inve : 0.44s CPU 0.41s WALL ( 732 calls) cdiaghg:para : 0.93s CPU 0.86s WALL ( 1464 calls) Called by h_psi: h_psi:vloc : 61.02s CPU 61.50s WALL ( 758 calls) h_psi:vnl : 8.88s CPU 8.97s WALL ( 758 calls) add_vuspsi : 4.77s CPU 4.86s WALL ( 758 calls) General routines calbec : 5.31s CPU 5.34s WALL ( 875 calls) fft : 0.24s CPU 0.24s WALL ( 173 calls) fftw : 68.45s CPU 69.08s WALL ( 128916 calls) Parallel routines fft_scatter : 30.65s CPU 31.06s WALL ( 129089 calls) PWSCF : 2m 9.85s CPU 2m14.28s WALL This run was terminated on: 14:12:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=