Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15: 9 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 53 15 3149 3149 451 Max 54 54 16 3156 3156 459 Sum 1941 1941 545 113531 113531 16341 bravais-lattice index = 14 lattice parameter (alat) = 8.7475 a.u. unit-cell volume = 1174.3036 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 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)= 8.747542 celldm(2)= 1.000000 celldm(3)= 1.754375 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.754375 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.570004 ) 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 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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) Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1900012), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1900012), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1900012), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1900012), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1900012), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1900012), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 113531 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 796, 70) NL pseudopotentials 1.24 Mb ( 398, 204) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3154) G-vector shells 0.01 Mb ( 1549) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.40 Mb ( 796, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 204, 2, 70) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 57.96012, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 8.4 secs total energy = -566.67590957 Ry Harris-Foulkes estimate = -567.10976371 Ry estimated scf accuracy < 0.59724602 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.4 total cpu time spent up to now is 13.2 secs total energy = -566.20102229 Ry Harris-Foulkes estimate = -567.25713457 Ry estimated scf accuracy < 3.73234809 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 5.6 total cpu time spent up to now is 18.5 secs total energy = -566.10396512 Ry Harris-Foulkes estimate = -567.49252183 Ry estimated scf accuracy < 12.56095761 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.7 total cpu time spent up to now is 23.2 secs total energy = -566.93021408 Ry Harris-Foulkes estimate = -566.94420703 Ry estimated scf accuracy < 0.04400253 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-05, avg # of iterations = 3.2 total cpu time spent up to now is 27.1 secs total energy = -566.93408306 Ry Harris-Foulkes estimate = -566.93558193 Ry estimated scf accuracy < 0.00811438 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.8 total cpu time spent up to now is 30.8 secs total energy = -566.93465837 Ry Harris-Foulkes estimate = -566.93503441 Ry estimated scf accuracy < 0.00237350 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 2.4 total cpu time spent up to now is 34.3 secs total energy = -566.93487248 Ry Harris-Foulkes estimate = -566.93491168 Ry estimated scf accuracy < 0.00070478 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 3.3 total cpu time spent up to now is 38.1 secs total energy = -566.93494972 Ry Harris-Foulkes estimate = -566.93494899 Ry estimated scf accuracy < 0.00009931 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 2.4 total cpu time spent up to now is 41.7 secs total energy = -566.93496085 Ry Harris-Foulkes estimate = -566.93496077 Ry estimated scf accuracy < 0.00000272 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 3.9 total cpu time spent up to now is 46.4 secs total energy = -566.93496209 Ry Harris-Foulkes estimate = -566.93496197 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 3.0 total cpu time spent up to now is 50.4 secs total energy = -566.93496214 Ry Harris-Foulkes estimate = -566.93496215 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-11, avg # of iterations = 2.8 total cpu time spent up to now is 54.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14195 PWs) bands (ev): -71.7985 -71.7985 -71.7955 -71.7955 -41.5840 -41.5840 -41.5718 -41.5718 -40.4429 -40.4429 -40.4227 -40.4227 -40.2982 -40.2982 -40.2959 -40.2959 -24.4748 -24.4748 -24.4592 -24.4592 -8.2029 -8.2029 -8.1377 -8.1377 -7.9437 -7.9437 -7.9387 -7.9387 -7.8783 -7.8783 -7.8663 -7.8663 -3.0808 -3.0808 -2.2709 -2.2709 2.9364 2.9364 4.0593 4.0593 4.4580 4.4580 4.6029 4.6029 4.7632 4.7632 5.0457 5.0457 5.3190 5.3190 6.1302 6.1302 6.3164 6.3164 6.6261 6.6261 6.7486 6.7486 6.8129 6.8129 7.0622 7.0622 7.2425 7.2425 7.8805 7.8805 8.3645 8.3645 8.5825 8.5825 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 0.9998 0.9998 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 0.1900 ( 14224 PWs) bands (ev): -71.7991 -71.7991 -71.7971 -71.7971 -41.5840 -41.5840 -41.5718 -41.5718 -40.4429 -40.4429 -40.4227 -40.4227 -40.2983 -40.2983 -40.2960 -40.2960 -24.4748 -24.4748 -24.4593 -24.4593 -8.2014 -8.2014 -8.1398 -8.1398 -7.9436 -7.9436 -7.9350 -7.9350 -7.8783 -7.8783 -7.8718 -7.8718 -3.0161 -3.0161 -2.3376 -2.3376 3.0821 3.0821 3.7899 3.7899 4.4433 4.4433 4.6084 4.6084 4.7557 4.7557 5.0350 5.0350 5.3219 5.3219 6.1592 6.1592 6.3759 6.3759 6.6243 6.6243 6.7371 6.7371 6.7846 6.7846 6.8005 6.8005 7.0675 7.0675 8.2678 8.2678 8.5188 8.5188 8.6996 8.6996 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 0.9827 0.9827 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 0.2000-0.0000 ( 14215 PWs) bands (ev): -71.7997 -71.7997 -71.7957 -71.7957 -41.5829 -41.5829 -41.5730 -41.5730 -40.4411 -40.4411 -40.4247 -40.4247 -40.2980 -40.2980 -40.2963 -40.2963 -24.4727 -24.4727 -24.4600 -24.4600 -8.2061 -8.2061 -8.1545 -8.1545 -7.9558 -7.9558 -7.9342 -7.9342 -7.8917 -7.8917 -7.8635 -7.8635 -2.9105 -2.9105 -2.2271 -2.2271 3.1451 3.1451 3.8528 3.8528 4.1215 4.1215 4.4741 4.4741 4.5789 4.5789 4.8579 4.8579 5.4406 5.4406 6.1855 6.1855 6.3017 6.3017 6.4499 6.4499 6.5105 6.5105 6.5682 6.5682 7.2662 7.2662 7.3037 7.3037 7.3722 7.3722 8.2742 8.2742 8.7803 8.7803 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 0.9999 0.9999 0.1966 0.1966 0.0028 0.0028 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 0.2000 0.1900 ( 14215 PWs) bands (ev): -71.7985 -71.7985 -71.7970 -71.7970 -41.5829 -41.5829 -41.5730 -41.5730 -40.4411 -40.4411 -40.4247 -40.4247 -40.2981 -40.2981 -40.2962 -40.2962 -24.4726 -24.4726 -24.4601 -24.4601 -8.2056 -8.2056 -8.1563 -8.1563 -7.9563 -7.9563 -7.9328 -7.9328 -7.8903 -7.8903 -7.8663 -7.8663 -2.8567 -2.8567 -2.2761 -2.2761 3.1964 3.1964 3.6118 3.6118 4.2274 4.2274 4.4647 4.4647 4.5774 4.5774 4.8534 4.8534 5.4425 5.4425 6.1914 6.1914 6.3386 6.3386 6.4662 6.4662 6.5100 6.5100 6.5703 6.5703 7.0334 7.0334 7.2637 7.2637 7.5732 7.5732 8.2224 8.2224 8.9105 8.9105 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 0.9989 0.9989 0.0690 0.0690 0.0030 0.0030 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 0.4000-0.0000 ( 14171 PWs) bands (ev): -71.7969 -71.7969 -71.7956 -71.7956 -41.5798 -41.5798 -41.5761 -41.5761 -40.4361 -40.4361 -40.4298 -40.4298 -40.2975 -40.2975 -40.2968 -40.2968 -24.4676 -24.4676 -24.4628 -24.4628 -8.2093 -8.2093 -8.1900 -8.1900 -7.9629 -7.9629 -7.9472 -7.9472 -7.8878 -7.8878 -7.8690 -7.8690 -2.5240 -2.5240 -2.2410 -2.2410 3.1541 3.1541 3.1877 3.1877 4.0450 4.0450 4.4605 4.4605 4.6402 4.6402 4.7081 4.7081 5.7651 5.7651 6.0292 6.0292 6.1426 6.1426 6.2019 6.2019 6.3019 6.3019 6.3161 6.3161 6.9688 6.9688 7.0584 7.0584 7.5877 7.5877 7.9152 7.9152 9.5407 9.5407 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 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1900 ( 14180 PWs) bands (ev): -71.7966 -71.7966 -71.7965 -71.7965 -41.5799 -41.5799 -41.5761 -41.5761 -40.4361 -40.4361 -40.4298 -40.4298 -40.2975 -40.2975 -40.2968 -40.2968 -24.4676 -24.4676 -24.4628 -24.4628 -8.2101 -8.2101 -8.1912 -8.1912 -7.9635 -7.9635 -7.9481 -7.9481 -7.8853 -7.8853 -7.8688 -7.8688 -2.4966 -2.4966 -2.2503 -2.2503 2.9936 2.9936 3.0501 3.0501 4.2697 4.2697 4.4844 4.4844 4.6487 4.6487 4.7170 4.7170 5.7661 5.7661 6.0639 6.0639 6.1536 6.1536 6.2058 6.2058 6.2786 6.2786 6.3011 6.3011 7.1418 7.1418 7.3692 7.3692 7.5626 7.5626 7.8816 7.8816 8.5125 8.5125 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 14190 PWs) bands (ev): -71.7981 -71.7981 -71.7957 -71.7957 -41.5820 -41.5820 -41.5740 -41.5740 -40.4396 -40.4396 -40.4263 -40.4263 -40.2978 -40.2978 -40.2964 -40.2964 -24.4708 -24.4708 -24.4605 -24.4605 -8.2069 -8.2069 -8.1666 -8.1666 -7.9643 -7.9643 -7.9333 -7.9333 -7.9023 -7.9023 -7.8635 -7.8635 -2.7631 -2.7631 -2.1891 -2.1891 3.2557 3.2557 3.8212 3.8212 3.9695 3.9695 4.1737 4.1737 4.5319 4.5319 4.8197 4.8197 5.5039 5.5039 6.1391 6.1391 6.2148 6.2148 6.2504 6.2504 6.4265 6.4265 6.4858 6.4858 7.2283 7.2283 7.2962 7.2962 7.3916 7.3916 7.4560 7.4560 9.3029 9.3031 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 0.5786 0.5786 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1900 ( 14199 PWs) bands (ev): -71.7980 -71.7980 -71.7964 -71.7964 -41.5820 -41.5820 -41.5740 -41.5740 -40.4396 -40.4396 -40.4263 -40.4263 -40.2979 -40.2979 -40.2963 -40.2963 -24.4707 -24.4707 -24.4606 -24.4606 -8.2066 -8.2066 -8.1680 -8.1680 -7.9655 -7.9655 -7.9330 -7.9330 -7.9000 -7.9000 -7.8652 -7.8652 -2.7172 -2.7172 -2.2264 -2.2264 3.2252 3.2252 3.7025 3.7025 3.9231 3.9231 4.2298 4.2298 4.5356 4.5356 4.8457 4.8457 5.5025 5.5025 6.2037 6.2037 6.2246 6.2246 6.2794 6.2794 6.4254 6.4254 6.4861 6.4861 7.0902 7.0902 7.2349 7.2349 7.3130 7.3130 7.7727 7.7727 9.0405 9.0405 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 0.5981 0.5981 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 14172 PWs) bands (ev): -71.7973 -71.7973 -71.7955 -71.7955 -41.5795 -41.5795 -41.5765 -41.5765 -40.4356 -40.4356 -40.4305 -40.4305 -40.2973 -40.2973 -40.2968 -40.2968 -24.4665 -24.4665 -24.4626 -24.4626 -8.2079 -8.2079 -8.1931 -8.1931 -7.9728 -7.9728 -7.9421 -7.9421 -7.9006 -7.9006 -7.8698 -7.8698 -2.4322 -2.4322 -2.1970 -2.1970 3.0877 3.0877 3.1794 3.1794 4.1674 4.1674 4.4006 4.4006 4.5299 4.5299 4.7180 4.7180 5.7008 5.7008 5.8359 5.8359 6.0984 6.0984 6.1213 6.1213 6.2965 6.2965 6.4070 6.4070 6.8803 6.8803 6.9416 6.9416 7.4003 7.4003 7.4605 7.4605 9.0805 9.0805 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 0.9999 0.9999 0.8522 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1900 ( 14169 PWs) bands (ev): -71.7967 -71.7967 -71.7957 -71.7957 -41.5795 -41.5795 -41.5765 -41.5765 -40.4356 -40.4356 -40.4305 -40.4305 -40.2973 -40.2973 -40.2968 -40.2968 -24.4665 -24.4665 -24.4626 -24.4626 -8.2082 -8.2082 -8.1938 -8.1938 -7.9737 -7.9737 -7.9429 -7.9429 -7.8990 -7.8990 -7.8695 -7.8695 -2.4078 -2.4078 -2.2044 -2.2044 2.9899 2.9899 3.0940 3.0940 4.1625 4.1625 4.4422 4.4422 4.5299 4.5299 4.7712 4.7712 5.6997 5.6997 5.8966 5.8966 6.1106 6.1106 6.1293 6.1293 6.2987 6.2987 6.3995 6.3995 6.9427 6.9427 6.9937 6.9937 7.4232 7.4232 7.5863 7.5863 8.7537 8.7537 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 0.9999 0.9999 0.9088 0.9088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 14164 PWs) bands (ev): -71.7966 -71.7966 -71.7958 -71.7958 -41.5787 -41.5787 -41.5775 -41.5775 -40.4342 -40.4342 -40.4323 -40.4323 -40.2970 -40.2970 -40.2968 -40.2968 -24.4642 -24.4642 -24.4627 -24.4627 -8.2081 -8.2081 -8.2029 -8.2029 -7.9737 -7.9737 -7.9501 -7.9501 -7.9028 -7.9028 -7.8805 -7.8805 -2.2433 -2.2433 -2.1488 -2.1488 2.8796 2.8796 2.9453 2.9453 4.3208 4.3208 4.4723 4.4723 4.6443 4.6443 4.8169 4.8169 5.6909 5.6909 5.7205 5.7205 5.8497 5.8497 5.9016 5.9016 6.3278 6.3278 6.5213 6.5213 6.5823 6.5823 6.7001 6.7001 7.2279 7.2279 7.2987 7.2987 8.6597 8.6597 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 0.9995 0.9995 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1900 ( 14179 PWs) bands (ev): -71.7966 -71.7966 -71.7966 -71.7966 -41.5787 -41.5787 -41.5775 -41.5775 -40.4342 -40.4342 -40.4323 -40.4323 -40.2970 -40.2970 -40.2968 -40.2968 -24.4642 -24.4642 -24.4627 -24.4627 -8.2080 -8.2080 -8.2028 -8.2028 -7.9742 -7.9742 -7.9499 -7.9499 -7.9032 -7.9032 -7.8807 -7.8807 -2.2288 -2.2288 -2.1481 -2.1481 2.8454 2.8454 2.9419 2.9419 4.1955 4.1955 4.4684 4.4684 4.6209 4.6209 4.7899 4.7899 5.6882 5.6882 5.7948 5.7948 5.8580 5.8580 5.9246 5.9246 6.3252 6.3252 6.5189 6.5189 6.5836 6.5836 6.6736 6.6736 7.2550 7.2550 7.3479 7.3479 8.8255 8.8255 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 0.9996 0.9996 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4308 ev ! total energy = -566.93496215 Ry Harris-Foulkes estimate = -566.93496215 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -451.24972615 Ry hartree contribution = 239.00536466 Ry xc contribution = -92.20193259 Ry ewald contribution = -262.48807923 Ry smearing contrib. (-TS) = -0.00058883 Ry convergence has been achieved in 12 iterations Writing output data file KMnSb.save init_run : 1.64s CPU 1.73s WALL ( 1 calls) electrons : 50.19s CPU 50.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.32s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 41.67s CPU 42.03s WALL ( 12 calls) sum_band : 6.95s CPU 7.04s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.05s CPU 0.06s WALL ( 13 calls) newd : 1.52s CPU 1.57s WALL ( 13 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 300 calls) cegterg : 38.31s CPU 38.61s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.68s WALL ( 144 calls) addusdens : 1.01s CPU 1.02s WALL ( 12 calls) Called by *egterg: h_psi : 26.78s CPU 27.03s WALL ( 649 calls) s_psi : 1.71s CPU 1.69s WALL ( 649 calls) g_psi : 0.06s CPU 0.08s WALL ( 493 calls) cdiaghg : 5.35s CPU 5.48s WALL ( 637 calls) cegterg:over : 1.90s CPU 1.81s WALL ( 493 calls) cegterg:upda : 1.70s CPU 1.65s WALL ( 493 calls) cegterg:last : 0.54s CPU 0.56s WALL ( 144 calls) cdiaghg:chol : 0.27s CPU 0.32s WALL ( 637 calls) cdiaghg:inve : 0.16s CPU 0.21s WALL ( 637 calls) cdiaghg:para : 0.34s CPU 0.37s WALL ( 1274 calls) Called by h_psi: h_psi:vloc : 22.80s CPU 22.99s WALL ( 649 calls) h_psi:vnl : 3.83s CPU 3.89s WALL ( 649 calls) add_vuspsi : 2.05s CPU 2.07s WALL ( 649 calls) General routines calbec : 2.41s CPU 2.47s WALL ( 793 calls) fft : 0.09s CPU 0.09s WALL ( 243 calls) fftw : 25.78s CPU 25.94s WALL ( 128412 calls) Parallel routines fft_scatter : 8.58s CPU 8.36s WALL ( 128655 calls) PWSCF : 55.46s CPU 56.83s WALL This run was terminated on: 20:16: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=