Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 7:58:58 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 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 59 59 16 2581 2581 367 Max 60 60 17 2588 2588 372 Sum 4303 4303 1159 186029 186029 26469 bravais-lattice index = 14 lattice parameter (alat) = 13.9570 a.u. unit-cell volume = 1922.4801 (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)= 13.957007 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 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 Cl 7.00 35.45300 Cl( 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: 186029 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 648, 80) NL pseudopotentials 1.79 Mb ( 324, 362) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2588) G-vector shells 0.01 Mb ( 841) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.16 Mb ( 648, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.88 Mb ( 362, 2, 80) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 65.92336, renormalised to 66.00000 Starting wfc are 76 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.9 secs per-process dynamical memory: 120.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.85E-04, avg # of iterations = 3.3 total cpu time spent up to now is 22.9 secs total energy = -315.62025566 Ry Harris-Foulkes estimate = -316.10262629 Ry estimated scf accuracy < 0.64182638 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 3.5 total cpu time spent up to now is 32.5 secs total energy = -315.68746836 Ry Harris-Foulkes estimate = -316.12157809 Ry estimated scf accuracy < 0.90763249 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.72E-04, avg # of iterations = 3.0 total cpu time spent up to now is 41.0 secs total energy = -315.89451770 Ry Harris-Foulkes estimate = -315.90494323 Ry estimated scf accuracy < 0.02451396 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 7.5 total cpu time spent up to now is 52.0 secs total energy = -315.89977988 Ry Harris-Foulkes estimate = -315.89977017 Ry estimated scf accuracy < 0.00054309 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.23E-07, avg # of iterations = 7.8 total cpu time spent up to now is 63.0 secs total energy = -315.89992466 Ry Harris-Foulkes estimate = -315.89990787 Ry estimated scf accuracy < 0.00001967 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.98E-08, avg # of iterations = 4.5 total cpu time spent up to now is 72.9 secs total energy = -315.89993037 Ry Harris-Foulkes estimate = -315.89993041 Ry estimated scf accuracy < 0.00000098 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 3.5 total cpu time spent up to now is 83.1 secs total energy = -315.89993088 Ry Harris-Foulkes estimate = -315.89993093 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.1 total cpu time spent up to now is 91.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23289 PWs) bands (ev): -15.3953 -15.3953 -15.3610 -15.3610 -12.2990 -12.2990 -11.0229 -11.0229 -10.9979 -10.9979 -10.9979 -10.9979 -10.6426 -10.6426 -10.6426 -10.6426 -7.2616 -7.2616 -4.3085 -4.3085 -4.1995 -4.1995 -3.0066 -3.0066 -3.0066 -3.0066 -2.8699 -2.8699 -2.8699 -2.8699 -1.9048 -1.9048 -1.4979 -1.4979 -1.4979 -1.4979 0.6013 0.6013 0.7510 0.7510 0.7510 0.7510 1.0863 1.0863 1.0863 1.0863 1.3708 1.3708 1.3708 1.3708 1.4305 1.4305 1.5358 1.5358 1.7354 1.7354 1.7354 1.7354 1.9701 1.9701 2.0467 2.0467 2.0467 2.0467 2.2939 2.2939 5.8033 5.8033 6.4066 6.4066 6.4066 6.4066 8.3479 8.3479 8.4756 8.4756 8.4756 8.4756 9.3384 9.3397 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 ( 23207 PWs) bands (ev): -15.3883 -15.3883 -15.3643 -15.3643 -12.2901 -12.2901 -11.0554 -11.0554 -10.9954 -10.9954 -10.9807 -10.9807 -10.6656 -10.6656 -10.6654 -10.6654 -7.2077 -7.2077 -4.2562 -4.2562 -4.1772 -4.1772 -2.9449 -2.9449 -2.8887 -2.8887 -2.8365 -2.8365 -2.7879 -2.7879 -1.9297 -1.9297 -1.5748 -1.5748 -1.4541 -1.4541 0.5245 0.5245 0.6801 0.6801 0.7265 0.7265 0.9307 0.9307 0.9457 0.9457 1.2411 1.2411 1.2532 1.2532 1.2852 1.2852 1.4633 1.4633 1.6042 1.6042 1.7123 1.7123 1.8521 1.8521 1.9225 1.9225 1.9474 1.9474 2.6500 2.6500 5.8461 5.8461 6.4840 6.4840 6.7125 6.7125 8.8603 8.8603 8.8630 8.8630 8.8713 8.8713 9.6160 9.6162 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 ( 23264 PWs) bands (ev): -15.3748 -15.3748 -15.3741 -15.3741 -12.2804 -12.2804 -11.1009 -11.1009 -10.9771 -10.9771 -10.9608 -10.9608 -10.6912 -10.6912 -10.6910 -10.6910 -7.1541 -7.1541 -4.1794 -4.1794 -4.1793 -4.1793 -2.8433 -2.8433 -2.8415 -2.8415 -2.7322 -2.7322 -2.7153 -2.7153 -2.0177 -2.0177 -1.5817 -1.5817 -1.4004 -1.4004 0.3631 0.3631 0.6625 0.6625 0.6750 0.6750 0.7926 0.7926 0.8228 0.8228 0.9332 0.9332 1.1352 1.1352 1.1407 1.1407 1.5599 1.5599 1.5892 1.5892 1.6789 1.6789 1.7504 1.7504 1.8205 1.8205 1.8362 1.8362 2.9430 2.9430 5.7360 5.7360 6.6799 6.6799 7.0136 7.0136 9.4259 9.4260 9.4598 9.4599 9.5027 9.5027 9.6566 9.6567 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 ( 23207 PWs) bands (ev): -15.3883 -15.3883 -15.3643 -15.3643 -12.2901 -12.2901 -11.0554 -11.0554 -10.9954 -10.9954 -10.9807 -10.9807 -10.6656 -10.6656 -10.6654 -10.6654 -7.2077 -7.2077 -4.2562 -4.2562 -4.1772 -4.1772 -2.9449 -2.9449 -2.8887 -2.8887 -2.8365 -2.8365 -2.7879 -2.7879 -1.9297 -1.9297 -1.5748 -1.5748 -1.4541 -1.4541 0.5245 0.5245 0.6801 0.6801 0.7265 0.7265 0.9307 0.9307 0.9457 0.9457 1.2411 1.2411 1.2532 1.2532 1.2852 1.2852 1.4633 1.4633 1.6042 1.6042 1.7123 1.7123 1.8521 1.8521 1.9225 1.9225 1.9474 1.9474 2.6500 2.6500 5.8461 5.8461 6.4840 6.4840 6.7125 6.7125 8.8602 8.8603 8.8630 8.8630 8.8713 8.8713 9.6154 9.6155 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 ( 23180 PWs) bands (ev): -15.3869 -15.3869 -15.3644 -15.3644 -12.2874 -12.2874 -11.0284 -11.0284 -11.0048 -11.0048 -11.0025 -11.0025 -10.7062 -10.7062 -10.6399 -10.6399 -7.1898 -7.1898 -4.2414 -4.2414 -4.1662 -4.1662 -2.9183 -2.9183 -2.8629 -2.8629 -2.7955 -2.7955 -2.7826 -2.7826 -1.8997 -1.8997 -1.5464 -1.5464 -1.5326 -1.5326 0.4359 0.4359 0.6947 0.6947 0.7101 0.7101 0.7727 0.7727 1.0808 1.0808 1.2467 1.2467 1.2831 1.2831 1.3113 1.3113 1.3583 1.3583 1.5327 1.5327 1.6201 1.6201 1.7463 1.7463 1.8002 1.8002 2.0179 2.0179 2.7581 2.7581 5.9796 5.9796 6.5851 6.5851 6.6398 6.6398 8.9173 8.9173 9.0141 9.0141 9.2050 9.2051 9.5608 9.5609 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 ( 23246 PWs) bands (ev): -15.3776 -15.3776 -15.3699 -15.3699 -12.2780 -12.2780 -11.0662 -11.0662 -11.0003 -11.0003 -10.9839 -10.9839 -10.7274 -10.7274 -10.6622 -10.6622 -7.1365 -7.1365 -4.1797 -4.1797 -4.1517 -4.1517 -2.8271 -2.8271 -2.7695 -2.7695 -2.7330 -2.7330 -2.7084 -2.7084 -1.9283 -1.9283 -1.6126 -1.6126 -1.4832 -1.4832 0.3197 0.3197 0.5400 0.5400 0.6240 0.6240 0.7373 0.7373 0.9024 0.9024 1.0911 1.0911 1.1741 1.1741 1.2331 1.2331 1.4382 1.4382 1.4471 1.4471 1.5407 1.5407 1.6227 1.6227 1.6910 1.6910 1.9181 1.9181 3.0395 3.0395 6.0120 6.0120 6.6743 6.6743 6.9275 6.9275 9.5505 9.5505 9.5912 9.5912 9.8661 9.8662 9.9303 9.9304 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 ( 23226 PWs) bands (ev): -15.3800 -15.3800 -15.3688 -15.3688 -12.2809 -12.2809 -11.0672 -11.0672 -11.0124 -11.0124 -10.9675 -10.9675 -10.6910 -10.6910 -10.6825 -10.6825 -7.1544 -7.1544 -4.1979 -4.1979 -4.1592 -4.1592 -2.8525 -2.8525 -2.7912 -2.7912 -2.7755 -2.7755 -2.7275 -2.7275 -1.9354 -1.9354 -1.6264 -1.6264 -1.4480 -1.4480 0.4335 0.4335 0.5523 0.5523 0.7006 0.7006 0.7520 0.7520 0.8243 0.8243 1.1303 1.1303 1.1980 1.1980 1.2598 1.2598 1.4196 1.4196 1.4555 1.4555 1.6170 1.6170 1.7244 1.7244 1.8208 1.8208 1.8407 1.8407 2.9480 2.9480 5.9571 5.9571 6.5804 6.5804 6.9243 6.9243 9.2714 9.2714 9.5212 9.5212 9.6073 9.6074 9.7945 9.7945 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 ( 23264 PWs) bands (ev): -15.3748 -15.3748 -15.3741 -15.3741 -12.2804 -12.2804 -11.1009 -11.1009 -10.9771 -10.9771 -10.9608 -10.9608 -10.6912 -10.6912 -10.6910 -10.6910 -7.1541 -7.1541 -4.1794 -4.1794 -4.1793 -4.1793 -2.8433 -2.8433 -2.8415 -2.8415 -2.7322 -2.7322 -2.7153 -2.7153 -2.0177 -2.0177 -1.5817 -1.5817 -1.4004 -1.4004 0.3631 0.3631 0.6625 0.6625 0.6750 0.6750 0.7926 0.7926 0.8228 0.8228 0.9332 0.9332 1.1352 1.1352 1.1407 1.1407 1.5599 1.5599 1.5892 1.5892 1.6789 1.6789 1.7503 1.7503 1.8205 1.8205 1.8362 1.8362 2.9430 2.9430 5.7360 5.7360 6.6799 6.6799 7.0136 7.0136 9.4259 9.4259 9.4598 9.4598 9.5027 9.5027 9.6566 9.6568 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 ( 23246 PWs) bands (ev): -15.3776 -15.3776 -15.3699 -15.3699 -12.2780 -12.2780 -11.0662 -11.0662 -11.0003 -11.0003 -10.9839 -10.9839 -10.7274 -10.7274 -10.6622 -10.6622 -7.1365 -7.1365 -4.1797 -4.1797 -4.1517 -4.1517 -2.8271 -2.8271 -2.7695 -2.7695 -2.7330 -2.7330 -2.7084 -2.7084 -1.9283 -1.9283 -1.6126 -1.6126 -1.4832 -1.4832 0.3197 0.3197 0.5400 0.5400 0.6240 0.6240 0.7373 0.7373 0.9024 0.9024 1.0911 1.0911 1.1741 1.1741 1.2331 1.2331 1.4382 1.4382 1.4471 1.4471 1.5407 1.5407 1.6227 1.6227 1.6910 1.6910 1.9181 1.9181 3.0395 3.0395 6.0120 6.0120 6.6743 6.6743 6.9274 6.9274 9.5505 9.5505 9.5912 9.5912 9.8661 9.8662 9.9304 9.9305 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 ( 23228 PWs) bands (ev): -15.3784 -15.3784 -15.3679 -15.3679 -12.2757 -12.2757 -11.0323 -11.0323 -11.0117 -11.0117 -10.9995 -10.9995 -10.7780 -10.7780 -10.6373 -10.6373 -7.1183 -7.1183 -4.1725 -4.1725 -4.1330 -4.1330 -2.8248 -2.8248 -2.7106 -2.7106 -2.6961 -2.6961 -2.6938 -2.6938 -1.8882 -1.8882 -1.6087 -1.6087 -1.5321 -1.5321 0.1601 0.1601 0.3507 0.3507 0.7597 0.7597 0.8012 0.8012 0.9507 0.9507 1.0773 1.0773 1.1958 1.1958 1.2956 1.2956 1.3143 1.3143 1.4304 1.4304 1.4656 1.4656 1.4717 1.4717 1.5414 1.5414 2.0073 2.0073 3.1197 3.1197 6.1432 6.1432 6.7444 6.7444 6.9129 6.9129 9.5898 9.5898 9.6990 9.6991 10.0277 10.0278 10.1529 10.1529 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 ( 23246 PWs) bands (ev): -15.3776 -15.3776 -15.3699 -15.3699 -12.2780 -12.2780 -11.0662 -11.0662 -11.0003 -11.0003 -10.9839 -10.9839 -10.7274 -10.7274 -10.6622 -10.6622 -7.1365 -7.1365 -4.1797 -4.1797 -4.1517 -4.1517 -2.8271 -2.8271 -2.7695 -2.7695 -2.7330 -2.7330 -2.7084 -2.7084 -1.9283 -1.9283 -1.6126 -1.6126 -1.4832 -1.4832 0.3197 0.3197 0.5400 0.5400 0.6240 0.6240 0.7373 0.7373 0.9024 0.9024 1.0911 1.0911 1.1741 1.1741 1.2331 1.2331 1.4382 1.4382 1.4471 1.4471 1.5407 1.5407 1.6227 1.6227 1.6910 1.6910 1.9181 1.9181 3.0395 3.0395 6.0120 6.0120 6.6743 6.6743 6.9274 6.9274 9.5505 9.5505 9.5912 9.5912 9.8661 9.8662 9.9303 9.9305 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 ( 23226 PWs) bands (ev): -15.3800 -15.3800 -15.3688 -15.3688 -12.2809 -12.2809 -11.0672 -11.0672 -11.0124 -11.0124 -10.9675 -10.9675 -10.6910 -10.6910 -10.6825 -10.6825 -7.1544 -7.1544 -4.1979 -4.1979 -4.1592 -4.1592 -2.8525 -2.8525 -2.7912 -2.7912 -2.7755 -2.7755 -2.7275 -2.7275 -1.9354 -1.9354 -1.6264 -1.6264 -1.4480 -1.4480 0.4335 0.4335 0.5523 0.5523 0.7006 0.7006 0.7520 0.7520 0.8243 0.8243 1.1303 1.1303 1.1980 1.1980 1.2598 1.2598 1.4196 1.4196 1.4555 1.4555 1.6170 1.6170 1.7244 1.7244 1.8208 1.8208 1.8407 1.8407 2.9480 2.9480 5.9571 5.9571 6.5804 6.5804 6.9243 6.9243 9.2714 9.2714 9.5212 9.5212 9.6073 9.6074 9.7945 9.7946 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 ( 23296 PWs) bands (ev): -15.3732 -15.3732 -15.3731 -15.3731 -12.2750 -12.2750 -11.0434 -11.0434 -11.0151 -11.0151 -11.0037 -11.0037 -10.7246 -10.7246 -10.6722 -10.6722 -7.1190 -7.1190 -4.1561 -4.1561 -4.1487 -4.1487 -2.7698 -2.7698 -2.7584 -2.7584 -2.7107 -2.7107 -2.6945 -2.6945 -1.8900 -1.8900 -1.5993 -1.5993 -1.5557 -1.5557 0.3706 0.3706 0.3932 0.3932 0.5581 0.5581 0.7928 0.7928 0.7989 0.7989 1.2181 1.2181 1.2318 1.2318 1.2409 1.2409 1.2902 1.2902 1.3864 1.3864 1.4588 1.4588 1.4875 1.4875 1.7911 1.7911 1.8126 1.8126 3.1320 3.1320 6.1384 6.1384 6.7592 6.7592 6.8643 6.8643 9.9024 9.9025 9.9078 9.9079 10.2544 10.2548 10.2553 10.2553 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 3.8563 ev ! total energy = -315.89993092 Ry Harris-Foulkes estimate = -315.89993091 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.48942457 Ry hartree contribution = 49.09277898 Ry xc contribution = -94.36767798 Ry ewald contribution = -226.13560735 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2TeCl6.save init_run : 3.03s CPU 3.22s WALL ( 1 calls) electrons : 85.11s CPU 85.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 71.95s CPU 72.57s WALL ( 9 calls) sum_band : 10.48s CPU 10.58s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.08s CPU 0.09s WALL ( 9 calls) newd : 2.61s CPU 2.64s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 247 calls) cegterg : 66.98s CPU 67.46s WALL ( 117 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.96s WALL ( 117 calls) addusdens : 0.64s CPU 0.64s WALL ( 9 calls) Called by *egterg: h_psi : 49.95s CPU 50.42s WALL ( 677 calls) s_psi : 2.55s CPU 2.57s WALL ( 677 calls) g_psi : 0.05s CPU 0.07s WALL ( 547 calls) cdiaghg : 10.31s CPU 10.35s WALL ( 651 calls) cegterg:over : 2.15s CPU 2.17s WALL ( 547 calls) cegterg:upda : 2.00s CPU 2.00s WALL ( 547 calls) cegterg:last : 0.62s CPU 0.59s WALL ( 117 calls) cdiaghg:chol : 0.48s CPU 0.49s WALL ( 651 calls) cdiaghg:inve : 0.34s CPU 0.32s WALL ( 651 calls) cdiaghg:para : 0.62s CPU 0.61s WALL ( 1302 calls) Called by h_psi: h_psi:vloc : 42.92s CPU 43.44s WALL ( 677 calls) h_psi:vnl : 6.90s CPU 6.86s WALL ( 677 calls) add_vuspsi : 3.85s CPU 3.80s WALL ( 677 calls) General routines calbec : 4.05s CPU 4.08s WALL ( 794 calls) fft : 0.18s CPU 0.16s WALL ( 173 calls) fftw : 48.00s CPU 48.66s WALL ( 123220 calls) Parallel routines fft_scatter : 22.86s CPU 23.11s WALL ( 123393 calls) PWSCF : 1m33.98s CPU 1m36.97s WALL This run was terminated on: 8: 0:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=