Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 5:58 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 37 10 1982 891 137 Max 63 38 11 1988 916 143 Sum 2263 1345 379 71441 32455 5029 bravais-lattice index = 14 lattice parameter (alat) = 10.8930 a.u. unit-cell volume = 913.9639 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 10.893013 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 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., 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 71441 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32455 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 234, 32) NL pseudopotentials 0.18 Mb ( 117, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1984) G-vector shells 0.00 Mb ( 480) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 234, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.96212, renormalised to 24.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 42.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 2.5 total cpu time spent up to now is 5.6 secs total energy = -146.27002938 Ry Harris-Foulkes estimate = -146.36122713 Ry estimated scf accuracy < 0.14615162 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 3.4 total cpu time spent up to now is 7.1 secs total energy = -146.30812422 Ry Harris-Foulkes estimate = -146.33767488 Ry estimated scf accuracy < 0.05504706 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 9.0 secs total energy = -146.32069701 Ry Harris-Foulkes estimate = -146.32032679 Ry estimated scf accuracy < 0.00093250 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 7.5 total cpu time spent up to now is 11.3 secs total energy = -146.32099091 Ry Harris-Foulkes estimate = -146.32100643 Ry estimated scf accuracy < 0.00005451 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 2.2 total cpu time spent up to now is 12.6 secs total energy = -146.32099711 Ry Harris-Foulkes estimate = -146.32099797 Ry estimated scf accuracy < 0.00000703 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 3.2 total cpu time spent up to now is 14.2 secs total energy = -146.32100011 Ry Harris-Foulkes estimate = -146.32100063 Ry estimated scf accuracy < 0.00000097 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -146.32100041 Ry Harris-Foulkes estimate = -146.32100041 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-11, avg # of iterations = 3.1 total cpu time spent up to now is 17.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -27.5977 -27.5977 -27.5714 -27.5714 -11.3247 -11.3247 -11.2210 -11.2210 -11.0628 -11.0628 -11.0628 -11.0628 -10.9538 -10.9538 -10.9538 -10.9538 -6.5694 -6.5694 1.4357 1.4357 2.0824 2.0824 2.0824 2.0824 4.1402 4.1402 6.9189 6.9189 6.9189 6.9189 8.4358 8.4358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 4020 PWs) bands (ev): -27.5952 -27.5952 -27.5738 -27.5738 -11.3171 -11.3171 -11.2348 -11.2348 -11.0564 -11.0564 -11.0534 -11.0534 -10.9717 -10.9717 -10.9652 -10.9652 -6.5241 -6.5241 1.3255 1.3255 1.8949 1.8949 2.1041 2.1041 4.8476 4.8476 6.8964 6.8964 6.8980 6.8980 7.9285 7.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4074 PWs) bands (ev): -27.5885 -27.5885 -27.5804 -27.5804 -11.2964 -11.2964 -11.2657 -11.2657 -11.0395 -11.0395 -11.0279 -11.0279 -11.0063 -11.0063 -10.9938 -10.9938 -6.4516 -6.4516 1.1259 1.1259 1.8141 1.8141 2.1381 2.1381 5.7680 5.7680 6.8422 6.8422 6.9226 6.9226 6.9262 6.9262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 4020 PWs) bands (ev): -27.5952 -27.5952 -27.5738 -27.5738 -11.3171 -11.3171 -11.2348 -11.2348 -11.0564 -11.0564 -11.0534 -11.0534 -10.9717 -10.9717 -10.9652 -10.9652 -6.5241 -6.5241 1.3255 1.3255 1.8949 1.8949 2.1041 2.1041 4.8476 4.8476 6.8964 6.8964 6.8980 6.8980 7.9285 7.9286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 4024 PWs) bands (ev): -27.5946 -27.5946 -27.5743 -27.5743 -11.3178 -11.3178 -11.2423 -11.2423 -11.0722 -11.0722 -11.0318 -11.0318 -10.9917 -10.9917 -10.9480 -10.9480 -6.5096 -6.5096 1.2909 1.2909 1.8682 1.8682 2.0936 2.0936 5.0580 5.0580 6.5142 6.5142 7.1852 7.1852 7.4491 7.4491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 4059 PWs) bands (ev): -27.5901 -27.5901 -27.5787 -27.5787 -11.3083 -11.3083 -11.2706 -11.2706 -11.0710 -11.0710 -11.0214 -11.0214 -11.0010 -11.0010 -10.9570 -10.9570 -6.4474 -6.4474 1.1627 1.1627 1.7872 1.7872 2.0789 2.0789 5.6290 5.6290 6.5335 6.5335 7.0537 7.0537 7.3119 7.3119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 4032 PWs) bands (ev): -27.5851 -27.5851 -27.5835 -27.5835 -11.2984 -11.2984 -11.2835 -11.2835 -11.0554 -11.0554 -11.0414 -11.0414 -10.9867 -10.9867 -10.9739 -10.9739 -6.4237 -6.4237 1.1625 1.1625 1.7275 1.7275 2.0553 2.0553 5.8769 5.8769 6.4010 6.4010 7.1529 7.1529 7.3183 7.3183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 4035 PWs) bands (ev): -27.5915 -27.5915 -27.5773 -27.5773 -11.3095 -11.3095 -11.2558 -11.2558 -11.0613 -11.0613 -11.0230 -11.0230 -11.0096 -11.0096 -10.9613 -10.9613 -6.4706 -6.4706 1.2231 1.2231 1.7971 1.7971 2.0760 2.0760 5.6035 5.6035 6.6403 6.6403 6.8578 6.8578 7.4874 7.4874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 4074 PWs) bands (ev): -27.5885 -27.5885 -27.5804 -27.5804 -11.2964 -11.2964 -11.2657 -11.2657 -11.0395 -11.0395 -11.0279 -11.0279 -11.0063 -11.0063 -10.9938 -10.9938 -6.4516 -6.4516 1.1259 1.1259 1.8141 1.8141 2.1381 2.1381 5.7680 5.7680 6.8422 6.8422 6.9226 6.9226 6.9262 6.9262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 4059 PWs) bands (ev): -27.5901 -27.5901 -27.5787 -27.5787 -11.3083 -11.3083 -11.2706 -11.2706 -11.0710 -11.0710 -11.0214 -11.0214 -11.0010 -11.0010 -10.9570 -10.9570 -6.4474 -6.4474 1.1627 1.1627 1.7872 1.7872 2.0789 2.0789 5.6290 5.6290 6.5335 6.5335 7.0537 7.0537 7.3119 7.3119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 4068 PWs) bands (ev): -27.5896 -27.5896 -27.5791 -27.5791 -11.3143 -11.3143 -11.2949 -11.2949 -11.0874 -11.0874 -11.0315 -11.0315 -10.9726 -10.9726 -10.9387 -10.9387 -6.4163 -6.4163 1.0659 1.0659 1.7955 1.7955 2.1084 2.1084 5.2001 5.2001 6.3938 6.3938 7.5398 7.5399 7.8107 7.8108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 4079 PWs) bands (ev): -27.5871 -27.5871 -27.5817 -27.5817 -11.3114 -11.3114 -11.2995 -11.2995 -11.0807 -11.0807 -11.0413 -11.0413 -10.9623 -10.9623 -10.9505 -10.9505 -6.4020 -6.4020 1.1190 1.1190 1.7287 1.7287 2.0451 2.0451 5.2713 5.2713 6.4685 6.4685 7.8234 7.8235 7.9823 7.9824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 4032 PWs) bands (ev): -27.5851 -27.5851 -27.5835 -27.5835 -11.2984 -11.2984 -11.2835 -11.2835 -11.0554 -11.0554 -11.0414 -11.0414 -10.9867 -10.9867 -10.9739 -10.9739 -6.4237 -6.4237 1.1625 1.1625 1.7275 1.7275 2.0553 2.0553 5.8769 5.8769 6.4010 6.4010 7.1529 7.1529 7.3183 7.3183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 4059 PWs) bands (ev): -27.5901 -27.5901 -27.5787 -27.5787 -11.3083 -11.3083 -11.2706 -11.2706 -11.0710 -11.0710 -11.0214 -11.0214 -11.0010 -11.0010 -10.9570 -10.9570 -6.4474 -6.4474 1.1627 1.1627 1.7872 1.7872 2.0789 2.0789 5.6290 5.6290 6.5335 6.5335 7.0537 7.0537 7.3119 7.3119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4035 PWs) bands (ev): -27.5915 -27.5915 -27.5773 -27.5773 -11.3095 -11.3095 -11.2558 -11.2558 -11.0613 -11.0613 -11.0230 -11.0230 -11.0096 -11.0096 -10.9613 -10.9613 -6.4706 -6.4706 1.2231 1.2231 1.7971 1.7971 2.0760 2.0760 5.6035 5.6035 6.6403 6.6403 6.8578 6.8578 7.4874 7.4874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 4065 PWs) bands (ev): -27.5865 -27.5865 -27.5822 -27.5822 -11.3087 -11.3087 -11.2911 -11.2911 -11.0697 -11.0697 -11.0456 -11.0456 -10.9717 -10.9717 -10.9563 -10.9563 -6.4104 -6.4104 1.1750 1.1750 1.7030 1.7030 2.0127 2.0127 5.4826 5.4826 6.8535 6.8535 7.0058 7.0058 7.5728 7.5729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 4032 PWs) bands (ev): -27.5851 -27.5851 -27.5835 -27.5835 -11.2984 -11.2984 -11.2835 -11.2835 -11.0554 -11.0554 -11.0414 -11.0414 -10.9867 -10.9867 -10.9739 -10.9739 -6.4237 -6.4237 1.1625 1.1625 1.7275 1.7275 2.0553 2.0553 5.8769 5.8769 6.4010 6.4010 7.1529 7.1529 7.3183 7.3183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 4065 PWs) bands (ev): -27.5865 -27.5865 -27.5822 -27.5822 -11.3087 -11.3087 -11.2911 -11.2911 -11.0697 -11.0697 -11.0456 -11.0456 -10.9717 -10.9717 -10.9563 -10.9563 -6.4104 -6.4104 1.1750 1.1750 1.7030 1.7030 2.0127 2.0127 5.4826 5.4826 6.8535 6.8535 7.0058 7.0058 7.5728 7.5729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 4079 PWs) bands (ev): -27.5871 -27.5871 -27.5817 -27.5817 -11.3114 -11.3114 -11.2995 -11.2995 -11.0807 -11.0807 -11.0413 -11.0413 -10.9623 -10.9623 -10.9505 -10.9505 -6.4020 -6.4020 1.1190 1.1190 1.7287 1.7287 2.0451 2.0451 5.2713 5.2713 6.4685 6.4685 7.8235 7.8235 7.9823 7.9824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.8243 ev ! total energy = -146.32100042 Ry Harris-Foulkes estimate = -146.32100042 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.82319519 Ry hartree contribution = 36.32782773 Ry xc contribution = -39.19279874 Ry ewald contribution = -81.63283421 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2Te.save init_run : 0.67s CPU 0.74s WALL ( 1 calls) electrons : 14.25s CPU 14.52s WALL ( 1 calls) Called by init_run: wfcinit : 0.44s CPU 0.45s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11.14s CPU 11.35s WALL ( 9 calls) sum_band : 2.50s CPU 2.52s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.58s CPU 0.60s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 361 calls) cegterg : 10.58s CPU 10.69s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.52s WALL ( 171 calls) addusdens : 0.45s CPU 0.45s WALL ( 9 calls) Called by *egterg: h_psi : 7.65s CPU 7.75s WALL ( 789 calls) s_psi : 0.34s CPU 0.28s WALL ( 789 calls) g_psi : 0.02s CPU 0.01s WALL ( 599 calls) cdiaghg : 2.36s CPU 2.34s WALL ( 751 calls) cegterg:over : 0.16s CPU 0.21s WALL ( 599 calls) cegterg:upda : 0.18s CPU 0.19s WALL ( 599 calls) cegterg:last : 0.06s CPU 0.07s WALL ( 173 calls) cdiaghg:chol : 0.14s CPU 0.14s WALL ( 751 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 751 calls) cdiaghg:para : 0.14s CPU 0.15s WALL ( 1502 calls) Called by h_psi: h_psi:vloc : 6.96s CPU 7.07s WALL ( 789 calls) h_psi:vnl : 0.68s CPU 0.67s WALL ( 789 calls) add_vuspsi : 0.34s CPU 0.34s WALL ( 789 calls) General routines calbec : 0.41s CPU 0.41s WALL ( 960 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 7.73s CPU 7.89s WALL ( 72432 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 2.86s CPU 2.87s WALL ( 72777 calls) PWSCF : 17.19s CPU 18.41s WALL This run was terminated on: 20: 6:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=