Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:50: 4 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 260 260 68 15666 15666 2116 Max 261 261 69 15671 15671 2119 Sum 9367 9367 2479 564037 564037 76253 bravais-lattice index = 14 lattice parameter (alat) = 20.6188 a.u. unit-cell volume = 5835.2960 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 186.00 number of Kohn-Sham states= 224 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)= 20.618800 celldm(2)= 1.000000 celldm(3)= 0.768674 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 0.768674 ) 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 1.300942 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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. # 3 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 Mn 15.00 54.93800 Mn( 1.00) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3843369 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3843369 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3843369 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3843369 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3843369 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3843369 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4336473), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4336473), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4336473), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 564037 G-vectors FFT dimensions: ( 120, 120, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 13.39 Mb ( 3918, 224) NL pseudopotentials 22.36 Mb ( 1959, 748) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.12 Mb ( 15668) G-vector shells 0.05 Mb ( 6845) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 53.57 Mb ( 3918, 896) Each subspace H/S matrix 0.77 Mb ( 224, 224) Each matrix 5.11 Mb ( 748, 2, 224) Arrays for rho mixing 5.27 Mb ( 43200, 8) Initial potential from superposition of free atoms starting charge 185.77122, renormalised to 186.00000 Starting wfc are 296 randomized atomic wfcs total cpu time spent up to now is 19.8 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 3.3 total cpu time spent up to now is 100.7 secs total energy = -1344.01905709 Ry Harris-Foulkes estimate = -1344.68894785 Ry estimated scf accuracy < 1.11397909 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 5.5 total cpu time spent up to now is 151.2 secs total energy = -1344.12861135 Ry Harris-Foulkes estimate = -1344.60557666 Ry estimated scf accuracy < 0.94866970 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 3.8 total cpu time spent up to now is 192.6 secs total energy = -1344.26193217 Ry Harris-Foulkes estimate = -1344.43614846 Ry estimated scf accuracy < 0.54378831 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.0 total cpu time spent up to now is 230.2 secs total energy = -1344.23270037 Ry Harris-Foulkes estimate = -1344.51612362 Ry estimated scf accuracy < 2.26264637 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 2.0 total cpu time spent up to now is 264.6 secs total energy = -1344.36989187 Ry Harris-Foulkes estimate = -1344.39924372 Ry estimated scf accuracy < 0.16967726 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 1.8 total cpu time spent up to now is 297.9 secs total energy = -1344.38518529 Ry Harris-Foulkes estimate = -1344.38989942 Ry estimated scf accuracy < 0.02542681 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 7.2 total cpu time spent up to now is 338.7 secs total energy = -1344.38761146 Ry Harris-Foulkes estimate = -1344.38773082 Ry estimated scf accuracy < 0.00197937 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 12.3 total cpu time spent up to now is 392.3 secs total energy = -1344.38782288 Ry Harris-Foulkes estimate = -1344.38784946 Ry estimated scf accuracy < 0.00022555 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.7 total cpu time spent up to now is 429.4 secs total energy = -1344.38784505 Ry Harris-Foulkes estimate = -1344.38786004 Ry estimated scf accuracy < 0.00005372 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 2.2 total cpu time spent up to now is 466.0 secs total energy = -1344.38785278 Ry Harris-Foulkes estimate = -1344.38785381 Ry estimated scf accuracy < 0.00000366 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 3.2 total cpu time spent up to now is 505.2 secs total energy = -1344.38785348 Ry Harris-Foulkes estimate = -1344.38785362 Ry estimated scf accuracy < 0.00000070 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 546.0 secs total energy = -1344.38785363 Ry Harris-Foulkes estimate = -1344.38785369 Ry estimated scf accuracy < 0.00000026 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-10, avg # of iterations = 2.0 total cpu time spent up to now is 582.2 secs total energy = -1344.38785366 Ry Harris-Foulkes estimate = -1344.38785366 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-12, avg # of iterations = 4.0 total cpu time spent up to now is 630.2 secs total energy = -1344.38785366 Ry Harris-Foulkes estimate = -1344.38785367 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-12, avg # of iterations = 3.3 total cpu time spent up to now is 666.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 70431 PWs) bands (ev): -73.7230 -73.7230 -73.7219 -73.7219 -43.5161 -43.5161 -43.5160 -43.5160 -42.3236 -42.3236 -42.3236 -42.3236 -42.3075 -42.3075 -42.3075 -42.3075 -26.7325 -26.7325 -26.7306 -26.7306 -26.7305 -26.7305 -26.7305 -26.7305 -26.7300 -26.7300 -26.7300 -26.7300 -26.5732 -26.5732 -26.5724 -26.5724 -26.5724 -26.5724 -26.5692 -26.5692 -26.5680 -26.5680 -26.5680 -26.5680 -10.4572 -10.4572 -10.4565 -10.4565 -10.4442 -10.4442 -10.4401 -10.4401 -10.4393 -10.4393 -10.4357 -10.4357 -10.3152 -10.3152 -10.3120 -10.3120 -10.3062 -10.3062 -10.2933 -10.2933 -10.2882 -10.2882 -10.2499 -10.2499 -10.2003 -10.2003 -10.1962 -10.1962 -10.1881 -10.1881 -10.1821 -10.1821 -10.1811 -10.1811 -10.1701 -10.1701 -10.1639 -10.1639 -10.1565 -10.1565 -10.1541 -10.1541 -10.1481 -10.1481 -10.1458 -10.1458 -10.1413 -10.1413 -10.0333 -10.0333 -10.0212 -10.0212 -10.0194 -10.0194 -9.9999 -9.9999 -9.9970 -9.9970 -9.9957 -9.9957 -9.9890 -9.9890 -9.9845 -9.9845 -9.9716 -9.9716 -9.9506 -9.9506 -9.9485 -9.9485 -9.9442 -9.9442 -6.2365 -6.2365 -6.0564 -6.0564 -5.8953 -5.8953 -5.8948 -5.8948 -5.8871 -5.8871 -5.8799 -5.8799 -5.8791 -5.8791 -5.8769 -5.8769 0.8153 0.8153 0.8445 0.8445 1.3859 1.3859 1.4547 1.4547 1.5886 1.5886 1.6216 1.6216 1.6244 1.6244 2.0202 2.0202 2.0874 2.0874 2.1227 2.1227 2.1424 2.1424 2.1657 2.1657 2.2102 2.2102 2.2703 2.2703 2.3764 2.3764 2.4706 2.4706 2.4918 2.4918 2.5484 2.5484 2.6099 2.6099 2.7311 2.7311 2.7631 2.7631 2.8727 2.8727 2.8821 2.8821 2.8930 2.8930 4.4883 4.4883 4.4909 4.4909 4.5103 4.5103 4.5216 4.5216 4.5980 4.5980 4.6889 4.6889 4.7234 4.7234 4.7259 4.7259 4.8339 4.8339 4.8641 4.8641 5.0723 5.0723 6.2044 6.2044 6.5860 6.5860 6.7990 6.7990 6.8087 6.8087 6.8148 6.8148 6.8597 6.8597 6.8658 6.8658 7.1201 7.1201 7.5693 7.5693 7.6050 7.6050 7.6080 7.6080 7.8770 7.8770 7.9186 7.9191 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.9995 0.9995 0.9989 0.9989 0.7745 0.7745 0.0043 0.0043 0.0003 0.0003 0.0003 0.0003 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 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 0.4336 ( 70641 PWs) bands (ev): -73.7241 -73.7241 -73.7236 -73.7236 -43.5161 -43.5161 -43.5161 -43.5161 -42.3236 -42.3236 -42.3236 -42.3236 -42.3076 -42.3076 -42.3075 -42.3075 -26.7321 -26.7321 -26.7311 -26.7311 -26.7304 -26.7304 -26.7304 -26.7304 -26.7301 -26.7301 -26.7301 -26.7301 -26.5722 -26.5722 -26.5713 -26.5713 -26.5713 -26.5713 -26.5702 -26.5702 -26.5691 -26.5691 -26.5691 -26.5691 -10.4534 -10.4534 -10.4523 -10.4523 -10.4450 -10.4450 -10.4449 -10.4449 -10.4398 -10.4398 -10.4393 -10.4393 -10.3057 -10.3057 -10.3053 -10.3053 -10.3027 -10.3027 -10.2941 -10.2941 -10.2900 -10.2900 -10.2670 -10.2670 -10.1915 -10.1915 -10.1906 -10.1906 -10.1873 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6.5152 6.5152 6.7923 6.7923 6.7971 6.7971 7.0007 7.0007 7.0202 7.0202 7.0232 7.0232 7.3638 7.3638 7.5433 7.5433 7.6016 7.6016 7.6023 7.6023 7.6991 7.6992 7.7050 7.7050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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7.5638 7.5815 7.5880 7.6007 7.6105 7.7531 7.7653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.2692 2.2692 2.3017 2.3017 2.3642 2.3642 2.4405 2.4723 2.4723 2.5024 2.5076 2.5684 2.6010 2.6010 2.7064 2.7064 2.7945 2.8249 2.8249 2.8443 2.9142 2.9142 4.4481 4.4481 4.4749 4.4749 4.4898 4.4956 4.5039 4.5039 4.5857 4.5857 4.6231 4.6525 4.6760 4.6760 4.7087 4.7087 4.7394 4.7608 4.7835 4.7835 5.9956 5.9956 6.5328 6.5620 6.5968 6.5968 6.7372 6.7372 6.9803 6.9803 7.0136 7.0290 7.0293 7.0293 7.2599 7.3101 7.3101 7.3176 7.3230 7.3230 7.5010 7.5010 7.7261 7.7531 7.7533 7.7548 7.8284 7.8526 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 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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 0.4336 ( 70470 PWs) bands (ev): -73.7227 -73.7227 -73.7227 -73.7227 -43.5161 -43.5161 -43.5161 -43.5161 -42.3236 -42.3236 -42.3236 -42.3236 -42.3075 -42.3075 -42.3075 -42.3075 -26.7316 -26.7316 -26.7309 -26.7309 -26.7307 -26.7307 -26.7307 -26.7307 -26.7301 -26.7301 -26.7301 -26.7301 -26.5720 -26.5720 -26.5720 -26.5720 -26.5713 -26.5713 -26.5694 -26.5694 -26.5694 -26.5694 -26.5691 -26.5691 -10.4588 -10.4551 -10.4530 -10.4492 -10.4492 -10.4459 -10.4429 -10.4429 -10.4413 -10.4413 -10.4348 -10.4348 -10.3137 -10.3137 -10.3069 -10.2999 -10.2988 -10.2988 -10.2894 -10.2894 -10.2778 -10.2761 -10.2761 -10.2750 -10.2017 -10.2017 -10.1880 -10.1876 -10.1876 -10.1872 -10.1816 -10.1816 -10.1772 -10.1772 -10.1771 -10.1733 -10.1723 -10.1667 -10.1667 -10.1634 -10.1550 -10.1550 -10.1468 -10.1468 -10.1446 -10.1390 -10.1390 -10.1378 -10.0204 -10.0204 -10.0160 -10.0133 -10.0116 -10.0116 -10.0020 -10.0020 -10.0012 -9.9997 -9.9945 -9.9945 -9.9917 -9.9865 -9.9865 -9.9788 -9.9739 -9.9739 -9.9688 -9.9577 -9.9573 -9.9573 -9.9550 -9.9550 -6.0981 -6.0975 -6.0974 -6.0974 -5.9420 -5.9420 -5.9130 -5.9130 -5.9015 -5.9015 -5.9014 -5.9012 -5.8770 -5.8764 -5.8754 -5.8754 0.8809 0.8882 0.9046 0.9046 1.5468 1.5468 1.5650 1.5785 1.5785 1.5856 1.6190 1.6190 1.6853 1.6899 1.6906 1.6906 1.9813 1.9813 2.0888 2.0888 2.1196 2.1647 2.1647 2.1762 2.2239 2.2239 2.2338 2.2407 2.2716 2.2716 2.4475 2.4546 2.4546 2.4703 2.5274 2.5274 2.5365 2.5576 2.5779 2.5779 2.8103 2.8103 2.8423 2.8566 2.9048 2.9048 2.9443 2.9443 4.4121 4.4121 4.4367 4.4367 4.4485 4.4512 4.4575 4.4575 4.6216 4.6295 4.6337 4.6337 4.6661 4.6661 4.7053 4.7053 4.7696 4.7791 4.8006 4.8006 6.0787 6.0787 6.4555 6.4555 6.8698 6.8968 6.9120 6.9120 7.0867 7.1002 7.1002 7.1133 7.3023 7.3023 7.3203 7.3553 7.3638 7.3638 7.4226 7.4226 7.5732 7.5787 7.6002 7.6002 7.6962 7.6962 7.7092 7.7136 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3768 0.2540 0.1990 0.1990 0.0225 0.0225 0.0013 0.0013 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 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 4.6148 ev ! total energy = -1344.38785366 Ry Harris-Foulkes estimate = -1344.38785366 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -788.31511835 Ry hartree contribution = 437.76606793 Ry xc contribution = -313.58880355 Ry ewald contribution = -680.24806355 Ry smearing contrib. (-TS) = -0.00193614 Ry convergence has been achieved in 15 iterations Writing output data file K6MnTe4.save init_run : 21.90s CPU 17.35s WALL ( 1 calls) electrons : 850.44s CPU 647.22s WALL ( 1 calls) Called by init_run: wfcinit : 18.09s CPU 14.52s WALL ( 1 calls) potinit : 0.44s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 600.35s CPU 510.00s WALL ( 16 calls) sum_band : 226.47s CPU 120.69s WALL ( 16 calls) v_of_rho : 1.16s CPU 0.59s WALL ( 16 calls) v_h : 0.10s CPU 0.05s WALL ( 16 calls) v_xc : 1.05s CPU 0.55s WALL ( 16 calls) newd : 21.66s CPU 15.23s WALL ( 16 calls) mix_rho : 1.15s CPU 0.62s WALL ( 16 calls) Called by c_bands: init_us_2 : 5.99s CPU 3.14s WALL ( 198 calls) cegterg : 530.19s CPU 467.79s WALL ( 96 calls) Called by sum_band: sum_band:bec : 8.32s CPU 4.23s WALL ( 96 calls) addusdens : 18.73s CPU 12.68s WALL ( 16 calls) Called by *egterg: h_psi : 353.54s CPU 282.75s WALL ( 497 calls) s_psi : 52.62s CPU 52.61s WALL ( 497 calls) g_psi : 1.14s CPU 1.12s WALL ( 395 calls) cdiaghg : 43.78s CPU 44.47s WALL ( 485 calls) cegterg:over : 34.00s CPU 33.95s WALL ( 395 calls) cegterg:upda : 29.18s CPU 31.65s WALL ( 395 calls) cegterg:last : 12.75s CPU 12.72s WALL ( 96 calls) cdiaghg:chol : 2.98s CPU 3.04s WALL ( 485 calls) cdiaghg:inve : 2.20s CPU 2.26s WALL ( 485 calls) cdiaghg:para : 4.23s CPU 4.28s WALL ( 970 calls) Called by h_psi: h_psi:vloc : 249.09s CPU 178.41s WALL ( 497 calls) h_psi:vnl : 102.07s CPU 102.08s WALL ( 497 calls) add_vuspsi : 51.63s CPU 51.66s WALL ( 497 calls) General routines calbec : 105.80s CPU 79.87s WALL ( 593 calls) fft : 3.33s CPU 1.74s WALL ( 306 calls) fftw : 345.42s CPU 220.35s WALL ( 256332 calls) Parallel routines fft_scatter : 77.26s CPU 61.58s WALL ( 256638 calls) PWSCF : 14m46.25s CPU 11m52.29s WALL This run was terminated on: 20: 1:56 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=