Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 band group 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 85 50 14 3733 1680 248 Max 86 51 15 3738 1707 251 Sum 6181 3643 1027 269057 122049 17901 bravais-lattice index = 14 lattice parameter (alat) = 17.9789 a.u. unit-cell volume = 3438.4823 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 17.978853 celldm(2)= 1.000000 celldm(3)= 0.683204 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.683204 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.463692 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops. (no 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -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 [1,-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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3659231), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7318462), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3659231), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7318462), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3659231), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7318462), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 269057 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 122049 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 428, 108) NL pseudopotentials 1.33 Mb ( 214, 408) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3738) G-vector shells 0.01 Mb ( 1760) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.82 Mb ( 428, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.34 Mb ( 408, 2, 108) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.88570, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 4.7 total cpu time spent up to now is 20.2 secs total energy = -524.60528362 Ry Harris-Foulkes estimate = -524.69527883 Ry estimated scf accuracy < 0.20584771 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 3.3 total cpu time spent up to now is 27.1 secs total energy = -524.57038532 Ry Harris-Foulkes estimate = -524.68852416 Ry estimated scf accuracy < 0.23520108 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 3.6 total cpu time spent up to now is 34.3 secs total energy = -524.64842136 Ry Harris-Foulkes estimate = -524.68397886 Ry estimated scf accuracy < 0.10227595 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.9 total cpu time spent up to now is 40.3 secs total energy = -524.64507716 Ry Harris-Foulkes estimate = -524.65442943 Ry estimated scf accuracy < 0.02729236 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-05, avg # of iterations = 4.0 total cpu time spent up to now is 47.1 secs total energy = -524.65434135 Ry Harris-Foulkes estimate = -524.65648793 Ry estimated scf accuracy < 0.02156965 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 52.4 secs total energy = -524.64948317 Ry Harris-Foulkes estimate = -524.65451378 Ry estimated scf accuracy < 0.01666509 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 2.1 total cpu time spent up to now is 58.1 secs total energy = -524.65178995 Ry Harris-Foulkes estimate = -524.65371320 Ry estimated scf accuracy < 0.01437170 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 63.5 secs total energy = -524.65240883 Ry Harris-Foulkes estimate = -524.65242923 Ry estimated scf accuracy < 0.00029237 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 3.6 total cpu time spent up to now is 69.8 secs total energy = -524.65242732 Ry Harris-Foulkes estimate = -524.65242954 Ry estimated scf accuracy < 0.00004289 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-08, avg # of iterations = 3.0 total cpu time spent up to now is 76.1 secs total energy = -524.65242877 Ry Harris-Foulkes estimate = -524.65243204 Ry estimated scf accuracy < 0.00001953 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 1.7 total cpu time spent up to now is 81.6 secs total energy = -524.65242888 Ry Harris-Foulkes estimate = -524.65243195 Ry estimated scf accuracy < 0.00001519 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 87.0 secs total energy = -524.65242995 Ry Harris-Foulkes estimate = -524.65243265 Ry estimated scf accuracy < 0.00002979 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 1.0 total cpu time spent up to now is 92.4 secs total energy = -524.65243135 Ry Harris-Foulkes estimate = -524.65243134 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 100.1 secs total energy = -524.65243131 Ry Harris-Foulkes estimate = -524.65243140 Ry estimated scf accuracy < 0.00000081 Ry iteration # 15 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-11, avg # of iterations = 2.0 total cpu time spent up to now is 105.9 secs total energy = -524.65243136 Ry Harris-Foulkes estimate = -524.65243137 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-11, avg # of iterations = 1.0 total cpu time spent up to now is 111.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15313 PWs) bands (ev): -27.0092 -27.0092 -27.0085 -27.0085 -27.0085 -27.0085 -26.9234 -26.9234 -26.9226 -26.9226 -26.9226 -26.9226 -10.7362 -10.7362 -10.7082 -10.7082 -10.7037 -10.7037 -10.6671 -10.6671 -10.6262 -10.6262 -10.6175 -10.6175 -10.4779 -10.4779 -10.4571 -10.4571 -10.4535 -10.4535 -10.4439 -10.4439 -10.4369 -10.4369 -10.4334 -10.4334 -10.3906 -10.3906 -10.3663 -10.3663 -10.3599 -10.3599 -10.3581 -10.3581 -10.3496 -10.3496 -10.3471 -10.3471 -7.9457 -7.9457 -7.7797 -7.7797 -7.7508 -7.7508 -5.7587 -5.7587 -5.6689 -5.6689 -5.6632 -5.6632 -0.7737 -0.7737 -0.6292 -0.6292 -0.5745 -0.5745 0.6131 0.6131 0.6978 0.6978 1.0113 1.0113 1.0671 1.0671 1.0954 1.0954 1.5409 1.5409 2.4053 2.4053 2.5416 2.5416 2.8532 2.8532 2.8616 2.8616 2.9899 2.9899 3.3842 3.3842 5.0826 5.0826 6.3954 6.3954 6.4424 6.4424 6.5807 6.5807 6.6358 6.6358 6.7242 6.7242 6.7713 6.7713 6.7992 6.7992 7.5999 7.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3659 ( 15199 PWs) bands (ev): -27.0090 -27.0090 -27.0084 -27.0084 -27.0084 -27.0084 -26.9234 -26.9234 -26.9226 -26.9226 -26.9226 -26.9226 -10.7317 -10.7317 -10.7057 -10.7049 -10.7049 -10.7049 -10.6607 -10.6607 -10.6303 -10.6290 -10.6213 -10.6213 -10.4811 -10.4811 -10.4565 -10.4565 -10.4498 -10.4498 -10.4448 -10.4448 -10.4345 -10.4338 -10.4323 -10.4313 -10.3981 -10.3981 -10.3619 -10.3619 -10.3582 -10.3575 -10.3575 -10.3563 -10.3549 -10.3549 -10.3502 -10.3495 -7.8191 -7.8191 -7.6847 -7.6847 -7.6719 -7.6719 -6.0275 -6.0275 -5.9706 -5.9706 -5.9452 -5.9452 -0.0416 -0.0416 0.0848 0.0848 0.1350 0.1350 0.7453 0.7453 0.8265 0.8265 1.1564 1.1574 1.1632 1.1632 1.2356 1.2368 1.6432 1.6433 2.1852 2.1852 2.2730 2.2730 2.5892 2.5914 2.5927 2.5927 2.6667 2.6683 3.0617 3.0620 4.8777 4.8777 4.9794 4.9794 5.0970 5.0970 5.4108 5.4108 6.8624 6.8624 6.9188 6.9189 7.0093 7.0093 7.0843 7.0845 7.1795 7.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7318 ( 15290 PWs) bands (ev): -27.0089 -27.0089 -27.0085 -27.0085 -27.0085 -27.0085 -26.9236 -26.9236 -26.9226 -26.9226 -26.9226 -26.9226 -10.7274 -10.7274 -10.7069 -10.7069 -10.7014 -10.7014 -10.6535 -10.6535 -10.6330 -10.6330 -10.6262 -10.6262 -10.4811 -10.4811 -10.4556 -10.4556 -10.4522 -10.4522 -10.4422 -10.4422 -10.4328 -10.4328 -10.4291 -10.4291 -10.4052 -10.4052 -10.3656 -10.3656 -10.3576 -10.3576 -10.3563 -10.3563 -10.3537 -10.3537 -10.3502 -10.3502 -7.6171 -7.6171 -7.6099 -7.6099 -7.5630 -7.5630 -6.3023 -6.3023 -6.2814 -6.2814 -6.2252 -6.2252 0.9500 0.9500 0.9597 0.9597 1.0690 1.0690 1.1683 1.1683 1.1789 1.1789 1.2520 1.2520 1.4133 1.4133 1.4325 1.4325 1.7121 1.7121 2.0372 2.0372 2.0633 2.0633 2.2890 2.2890 2.3240 2.3240 2.3917 2.3917 2.6688 2.6688 3.2579 3.2579 3.3349 3.3349 3.4856 3.4856 6.0496 6.0496 6.2058 6.2058 7.3420 7.3420 7.3635 7.3635 7.4197 7.4197 7.4585 7.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6742 0.6742 0.0072 0.0072 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 0.3849-0.0000 ( 15274 PWs) bands (ev): -27.0090 -27.0090 -27.0086 -27.0086 -27.0085 -27.0085 -26.9233 -26.9233 -26.9227 -26.9227 -26.9226 -26.9226 -10.7288 -10.7284 -10.7098 -10.7094 -10.7066 -10.7055 -10.6572 -10.6567 -10.6325 -10.6300 -10.6251 -10.6234 -10.4727 -10.4723 -10.4551 -10.4551 -10.4514 -10.4495 -10.4422 -10.4420 -10.4409 -10.4405 -10.4381 -10.4368 -10.3901 -10.3898 -10.3746 -10.3709 -10.3630 -10.3602 -10.3564 -10.3542 -10.3526 -10.3526 -10.3500 -10.3483 -7.8928 -7.8926 -7.8027 -7.8019 -7.7776 -7.7770 -5.7556 -5.7556 -5.6686 -5.6686 -5.6664 -5.6664 -0.7451 -0.7451 -0.6424 -0.6422 -0.5970 -0.5968 0.5352 0.5381 0.6477 0.6529 0.9030 0.9054 1.2127 1.2187 1.2853 1.2934 1.4238 1.4258 2.4273 2.4289 2.5818 2.5857 2.7553 2.7584 2.9030 2.9041 3.0659 3.0673 3.2655 3.2665 5.7055 5.7063 5.9855 5.9885 6.3017 6.3113 6.4408 6.4450 6.5514 6.5562 6.6405 6.6450 6.6657 6.6720 6.9061 6.9091 7.2760 7.2831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5415 0.5234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3659 ( 15259 PWs) bands (ev): -27.0089 -27.0089 -27.0086 -27.0086 -27.0085 -27.0085 -26.9234 -26.9234 -26.9227 -26.9227 -26.9226 -26.9226 -10.7274 -10.7257 -10.7094 -10.7079 -10.7061 -10.7056 -10.6542 -10.6525 -10.6348 -10.6320 -10.6284 -10.6264 -10.4761 -10.4752 -10.4539 -10.4531 -10.4492 -10.4481 -10.4442 -10.4428 -10.4405 -10.4380 -10.4365 -10.4350 -10.3914 -10.3904 -10.3719 -10.3670 -10.3637 -10.3619 -10.3572 -10.3539 -10.3534 -10.3525 -10.3505 -10.3491 -7.7788 -7.7786 -7.7056 -7.7045 -7.6900 -7.6891 -6.0279 -6.0279 -5.9657 -5.9656 -5.9509 -5.9508 -0.0273 -0.0272 0.0792 0.0814 0.1172 0.1193 0.6908 0.6954 0.7950 0.8018 1.0260 1.0266 1.3163 1.3233 1.3981 1.4009 1.5397 1.5423 2.1916 2.1931 2.2990 2.3068 2.4743 2.4802 2.6433 2.6446 2.7648 2.7677 2.9512 2.9547 4.8907 4.8935 5.0318 5.0329 5.0837 5.0843 5.9875 5.9882 6.2842 6.2863 6.6623 6.6676 6.9169 6.9228 7.1042 7.1115 7.6177 7.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7318 ( 15180 PWs) bands (ev): -27.0088 -27.0088 -27.0085 -27.0085 -27.0084 -27.0084 -26.9234 -26.9234 -26.9226 -26.9226 -26.9226 -26.9226 -10.7247 -10.7244 -10.7092 -10.7080 -10.7050 -10.7042 -10.6491 -10.6478 -10.6379 -10.6344 -10.6326 -10.6304 -10.4755 -10.4752 -10.4551 -10.4538 -10.4481 -10.4467 -10.4436 -10.4422 -10.4399 -10.4396 -10.4356 -10.4348 -10.3908 -10.3903 -10.3669 -10.3644 -10.3633 -10.3627 -10.3566 -10.3562 -10.3544 -10.3527 -10.3511 -10.3510 -7.6166 -7.6166 -7.5988 -7.5988 -7.5727 -7.5726 -6.3045 -6.3045 -6.2704 -6.2704 -6.2376 -6.2376 0.9579 0.9612 0.9786 1.0070 1.0339 1.0648 1.1479 1.1542 1.1655 1.1695 1.1698 1.1725 1.4164 1.4183 1.5240 1.5250 1.6954 1.7056 2.0750 2.0783 2.0875 2.1049 2.1626 2.1940 2.3473 2.3544 2.4344 2.4394 2.5948 2.6019 3.2724 3.2727 3.3839 3.3841 3.4623 3.4623 6.5748 6.5751 6.7002 6.7006 6.9463 6.9658 6.9668 6.9909 7.2699 7.2897 7.3265 7.3548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4158 0.4117 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15258 PWs) bands (ev): -27.0088 -27.0088 -27.0086 -27.0086 -27.0086 -27.0086 -26.9233 -26.9233 -26.9227 -26.9227 -26.9227 -26.9227 -10.7233 -10.7233 -10.7103 -10.7103 -10.7084 -10.7084 -10.6493 -10.6493 -10.6339 -10.6339 -10.6304 -10.6304 -10.4691 -10.4691 -10.4539 -10.4539 -10.4490 -10.4490 -10.4436 -10.4436 -10.4411 -10.4411 -10.4396 -10.4396 -10.3871 -10.3871 -10.3751 -10.3751 -10.3705 -10.3705 -10.3522 -10.3522 -10.3509 -10.3509 -10.3502 -10.3502 -7.8280 -7.8280 -7.8212 -7.8212 -7.8212 -7.8212 -5.7539 -5.7539 -5.6682 -5.6682 -5.6682 -5.6682 -0.7303 -0.7303 -0.6291 -0.6291 -0.6287 -0.6287 0.5932 0.5932 0.6617 0.6617 0.6978 0.6978 1.3086 1.3086 1.3795 1.3795 1.3946 1.3946 2.4510 2.4510 2.6468 2.6468 2.6514 2.6514 2.9354 2.9354 3.1457 3.1457 3.1621 3.1621 5.9456 5.9456 6.0345 6.0345 6.0375 6.0375 6.4307 6.4307 6.5844 6.5844 6.5930 6.5930 6.8492 6.8492 6.8648 6.8648 6.8732 6.8732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3659 ( 15228 PWs) bands (ev): -27.0087 -27.0087 -27.0086 -27.0086 -27.0086 -27.0086 -26.9233 -26.9233 -26.9226 -26.9226 -26.9226 -26.9226 -10.7231 -10.7231 -10.7102 -10.7087 -10.7087 -10.7071 -10.6475 -10.6475 -10.6377 -10.6331 -10.6326 -10.6326 -10.4722 -10.4722 -10.4517 -10.4517 -10.4502 -10.4458 -10.4458 -10.4456 -10.4394 -10.4387 -10.4387 -10.4385 -10.3847 -10.3847 -10.3732 -10.3732 -10.3710 -10.3670 -10.3538 -10.3538 -10.3522 -10.3506 -10.3501 -10.3501 -7.7353 -7.7353 -7.7185 -7.7184 -7.7184 -7.7182 -6.0281 -6.0281 -5.9587 -5.9585 -5.9585 -5.9582 -0.0212 -0.0212 0.0915 0.0936 0.0936 0.0977 0.7421 0.7421 0.8213 0.8234 0.8470 0.8470 1.3919 1.3926 1.4718 1.4718 1.5138 1.5138 2.2207 2.2207 2.3425 2.3425 2.3702 2.3789 2.6760 2.6771 2.8385 2.8385 2.8802 2.8802 4.8948 4.8948 5.0623 5.0632 5.0632 5.0646 6.2491 6.2491 6.2931 6.2989 6.2989 6.3007 7.1591 7.1686 7.1686 7.1824 7.1824 7.1843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7318 ( 15228 PWs) bands (ev): -27.0087 -27.0087 -27.0085 -27.0085 -27.0085 -27.0085 -26.9234 -26.9234 -26.9227 -26.9227 -26.9227 -26.9227 -10.7227 -10.7227 -10.7089 -10.7089 -10.7073 -10.7073 -10.6432 -10.6432 -10.6377 -10.6377 -10.6370 -10.6370 -10.4720 -10.4720 -10.4530 -10.4530 -10.4466 -10.4466 -10.4426 -10.4426 -10.4424 -10.4424 -10.4388 -10.4388 -10.3808 -10.3808 -10.3693 -10.3693 -10.3658 -10.3658 -10.3555 -10.3555 -10.3533 -10.3533 -10.3524 -10.3524 -7.6164 -7.6164 -7.5854 -7.5854 -7.5854 -7.5854 -6.3056 -6.3056 -6.2543 -6.2543 -6.2543 -6.2543 0.9679 0.9679 1.0269 1.0269 1.0630 1.0630 1.1027 1.1027 1.1507 1.1507 1.1621 1.1621 1.4210 1.4210 1.5277 1.5277 1.6877 1.6877 2.0284 2.0284 2.1128 2.1128 2.2182 2.2182 2.3443 2.3443 2.4743 2.4743 2.5905 2.5905 3.2780 3.2780 3.4275 3.4275 3.4278 3.4278 6.8407 6.8407 6.8882 6.8882 6.8933 6.8933 6.8972 6.8972 6.9002 6.9002 6.9709 6.9709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3206 0.3206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2678 ev ! total energy = -524.65243136 Ry Harris-Foulkes estimate = -524.65243136 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -175.77460507 Ry hartree contribution = 112.43299989 Ry xc contribution = -167.31142627 Ry ewald contribution = -293.99883513 Ry smearing contrib. (-TS) = -0.00056478 Ry convergence has been achieved in 16 iterations Writing output data file KTe.save init_run : 7.27s CPU 4.09s WALL ( 1 calls) electrons : 169.55s CPU 104.96s WALL ( 1 calls) Called by init_run: wfcinit : 5.17s CPU 2.84s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 122.06s CPU 79.37s WALL ( 17 calls) sum_band : 34.48s CPU 18.66s WALL ( 17 calls) v_of_rho : 0.52s CPU 0.27s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.50s CPU 0.26s WALL ( 17 calls) newd : 11.93s CPU 6.35s WALL ( 17 calls) mix_rho : 0.64s CPU 0.33s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.26s WALL ( 315 calls) cegterg : 113.80s CPU 75.02s WALL ( 153 calls) Called by sum_band: sum_band:bec : 7.12s CPU 3.63s WALL ( 153 calls) addusdens : 3.49s CPU 2.24s WALL ( 17 calls) Called by *egterg: h_psi : 86.68s CPU 52.80s WALL ( 559 calls) s_psi : 8.66s CPU 5.67s WALL ( 559 calls) g_psi : 0.10s CPU 0.06s WALL ( 397 calls) cdiaghg : 13.13s CPU 11.60s WALL ( 541 calls) cegterg:over : 2.20s CPU 2.16s WALL ( 397 calls) cegterg:upda : 2.73s CPU 1.96s WALL ( 397 calls) cegterg:last : 0.70s CPU 0.74s WALL ( 153 calls) cdiaghg:chol : 0.57s CPU 0.53s WALL ( 541 calls) cdiaghg:inve : 0.32s CPU 0.32s WALL ( 541 calls) cdiaghg:para : 0.80s CPU 0.75s WALL ( 1082 calls) Called by h_psi: h_psi:vloc : 69.42s CPU 41.98s WALL ( 559 calls) h_psi:vnl : 17.06s CPU 10.71s WALL ( 559 calls) add_vuspsi : 9.53s CPU 6.00s WALL ( 559 calls) General routines calbec : 11.90s CPU 6.93s WALL ( 712 calls) fft : 1.59s CPU 0.81s WALL ( 521 calls) ffts : 0.21s CPU 0.11s WALL ( 136 calls) fftw : 83.54s CPU 49.46s WALL ( 186560 calls) interpolate : 0.45s CPU 0.23s WALL ( 136 calls) Parallel routines fft_scatter : 51.46s CPU 31.30s WALL ( 187217 calls) PWSCF : 3m 1.82s CPU 1m55.41s WALL This run was terminated on: 6:46:42 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=