Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 9: 5 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 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 48 48 13 2702 2702 389 Max 49 49 14 2711 2711 398 Sum 1749 1749 489 97447 97447 14163 bravais-lattice index = 14 lattice parameter (alat) = 8.2808 a.u. unit-cell volume = 1008.0104 (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)= 8.280779 celldm(2)= 1.000000 celldm(3)= 1.775217 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 1.775217 ) 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 0.563311 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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) As 5.00 74.92160 As( 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 0.1877705), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1877705), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1877705), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1877705), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1877705), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1877705), 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: 97447 G-vectors FFT dimensions: ( 48, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 712, 70) NL pseudopotentials 0.89 Mb ( 356, 164) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2711) G-vector shells 0.01 Mb ( 1152) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 712, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 0.84 Mb ( 6912, 8) Initial potential from superposition of free atoms starting charge 57.96084, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 40.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 6.6 secs total energy = -567.73005468 Ry Harris-Foulkes estimate = -568.33026101 Ry estimated scf accuracy < 0.79651574 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 3.2 total cpu time spent up to now is 10.5 secs total energy = -566.31264776 Ry Harris-Foulkes estimate = -569.13332162 Ry estimated scf accuracy < 15.38222685 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 5.3 total cpu time spent up to now is 14.8 secs total energy = -567.34522999 Ry Harris-Foulkes estimate = -568.53864297 Ry estimated scf accuracy < 10.10724728 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 4.8 total cpu time spent up to now is 18.4 secs total energy = -568.11162502 Ry Harris-Foulkes estimate = -568.13540393 Ry estimated scf accuracy < 0.08323479 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.5 secs total energy = -568.11532277 Ry Harris-Foulkes estimate = -568.11979130 Ry estimated scf accuracy < 0.02300078 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-05, avg # of iterations = 1.8 total cpu time spent up to now is 24.2 secs total energy = -568.11524179 Ry Harris-Foulkes estimate = -568.11675945 Ry estimated scf accuracy < 0.00995780 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.6 total cpu time spent up to now is 27.0 secs total energy = -568.11546690 Ry Harris-Foulkes estimate = -568.11588393 Ry estimated scf accuracy < 0.00319539 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-06, avg # of iterations = 2.7 total cpu time spent up to now is 30.1 secs total energy = -568.11572225 Ry Harris-Foulkes estimate = -568.11574476 Ry estimated scf accuracy < 0.00037795 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-07, avg # of iterations = 2.8 total cpu time spent up to now is 33.0 secs total energy = -568.11575671 Ry Harris-Foulkes estimate = -568.11575636 Ry estimated scf accuracy < 0.00001811 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 3.6 total cpu time spent up to now is 36.3 secs total energy = -568.11576128 Ry Harris-Foulkes estimate = -568.11576109 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-10, avg # of iterations = 3.6 total cpu time spent up to now is 40.1 secs total energy = -568.11576143 Ry Harris-Foulkes estimate = -568.11576150 Ry estimated scf accuracy < 0.00000055 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 42.8 secs total energy = -568.11576146 Ry Harris-Foulkes estimate = -568.11576146 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 3.0 total cpu time spent up to now is 45.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12205 PWs) bands (ev): -71.0972 -71.0972 -71.0877 -71.0877 -40.8830 -40.8830 -40.8592 -40.8592 -39.7522 -39.7522 -39.7138 -39.7138 -39.5770 -39.5770 -39.5732 -39.5732 -23.9318 -23.9318 -23.8867 -23.8867 -7.6756 -7.6756 -7.5406 -7.5406 -7.4195 -7.4195 -7.4104 -7.4104 -7.2793 -7.2793 -7.2702 -7.2702 -3.6672 -3.6672 -2.9328 -2.9328 3.4098 3.4098 4.4036 4.4036 4.8283 4.8283 4.8997 4.8997 5.2686 5.2686 5.3873 5.3873 5.8546 5.8546 6.9568 6.9568 7.1304 7.1304 7.4890 7.4890 7.6413 7.6413 7.6879 7.6879 7.9412 7.9412 8.0092 8.0092 8.0918 8.0918 9.2424 9.2424 9.3205 9.3205 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 0.1878 ( 12170 PWs) bands (ev): -71.0941 -71.0941 -71.0876 -71.0876 -40.8830 -40.8830 -40.8591 -40.8591 -39.7522 -39.7522 -39.7137 -39.7137 -39.5770 -39.5770 -39.5731 -39.5731 -23.9317 -23.9317 -23.8867 -23.8867 -7.6737 -7.6737 -7.5450 -7.5450 -7.4195 -7.4195 -7.4053 -7.4053 -7.2882 -7.2882 -7.2701 -7.2701 -3.5923 -3.5923 -2.9963 -2.9963 3.5050 3.5050 4.1242 4.1242 4.8438 4.8438 4.9181 4.9181 5.2501 5.2501 5.3677 5.3677 5.8702 5.8702 6.9884 6.9884 7.1600 7.1600 7.4849 7.4849 7.5037 7.5037 7.6331 7.6331 7.6798 7.6798 8.0162 8.0162 9.2164 9.2164 9.3151 9.3151 9.4349 9.4349 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 0.9982 0.9982 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 ( 12149 PWs) bands (ev): -71.0938 -71.0938 -71.0863 -71.0863 -40.8807 -40.8807 -40.8614 -40.8614 -39.7485 -39.7485 -39.7175 -39.7175 -39.5766 -39.5766 -39.5736 -39.5736 -23.9261 -23.9261 -23.8896 -23.8896 -7.6836 -7.6836 -7.5833 -7.5833 -7.4290 -7.4290 -7.3951 -7.3951 -7.2956 -7.2956 -7.2681 -7.2681 -3.5111 -3.5111 -2.9059 -2.9059 3.6272 3.6272 4.3295 4.3295 4.4918 4.4918 4.8775 4.8775 4.9348 4.9348 5.2568 5.2568 6.0192 6.0192 6.9494 6.9494 7.1234 7.1234 7.2663 7.2663 7.3469 7.3469 7.4279 7.4279 8.0297 8.0297 8.1889 8.1889 8.2289 8.2289 9.1101 9.1101 9.3749 9.3749 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 0.1790 0.1790 0.0006 0.0006 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 0.1878 ( 12189 PWs) bands (ev): -71.0943 -71.0943 -71.0889 -71.0889 -40.8808 -40.8808 -40.8614 -40.8614 -39.7486 -39.7486 -39.7175 -39.7175 -39.5768 -39.5768 -39.5736 -39.5736 -23.9261 -23.9261 -23.8897 -23.8897 -7.6838 -7.6838 -7.5869 -7.5869 -7.4297 -7.4297 -7.3922 -7.3922 -7.2943 -7.2943 -7.2720 -7.2720 -3.4530 -3.4530 -2.9502 -2.9502 3.6286 3.6286 4.0407 4.0407 4.6446 4.6446 4.8908 4.8908 4.9321 4.9321 5.2388 5.2388 6.0177 6.0177 6.9668 6.9668 7.1219 7.1219 7.2915 7.2915 7.3458 7.3458 7.4215 7.4215 7.8461 7.8461 8.1870 8.1870 8.4676 8.4676 9.0925 9.0925 9.5230 9.5230 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 0.0331 0.0331 0.0006 0.0006 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 ( 12170 PWs) bands (ev): -71.0917 -71.0917 -71.0893 -71.0893 -40.8749 -40.8749 -40.8675 -40.8675 -39.7392 -39.7392 -39.7273 -39.7273 -39.5758 -39.5758 -39.5746 -39.5746 -23.9126 -23.9126 -23.8986 -23.8986 -7.6957 -7.6957 -7.6589 -7.6589 -7.4250 -7.4250 -7.3966 -7.3966 -7.2986 -7.2986 -7.2714 -7.2714 -3.1736 -3.1736 -2.9338 -2.9338 3.6327 3.6327 3.7178 3.7178 4.5525 4.5525 4.9137 4.9137 4.9847 4.9847 5.0917 5.0917 6.4139 6.4139 6.7429 6.7429 6.9075 6.9075 6.9615 6.9615 7.0801 7.0801 7.0919 7.0919 7.8532 7.8532 8.0224 8.0224 8.4936 8.4936 8.7810 8.7810 10.1538 10.1538 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 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 0.1878 ( 12174 PWs) bands (ev): -71.0921 -71.0921 -71.0894 -71.0894 -40.8749 -40.8749 -40.8675 -40.8675 -39.7392 -39.7392 -39.7273 -39.7273 -39.5758 -39.5758 -39.5746 -39.5746 -23.9126 -23.9126 -23.8987 -23.8987 -7.6982 -7.6982 -7.6613 -7.6613 -7.4256 -7.4256 -7.3973 -7.3973 -7.2948 -7.2948 -7.2711 -7.2711 -3.1478 -3.1478 -2.9410 -2.9410 3.5126 3.5126 3.5509 3.5509 4.7461 4.7461 4.9308 4.9308 4.9986 4.9986 5.0860 5.0860 6.4172 6.4172 6.7978 6.7978 6.9203 6.9203 6.9659 6.9659 7.0379 7.0379 7.0775 7.0775 8.0695 8.0695 8.3261 8.3261 8.4450 8.4450 8.7481 8.7481 9.2639 9.2639 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 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 ( 12171 PWs) bands (ev): -71.0936 -71.0936 -71.0878 -71.0878 -40.8790 -40.8790 -40.8634 -40.8634 -39.7458 -39.7458 -39.7207 -39.7207 -39.5763 -39.5763 -39.5738 -39.5738 -23.9213 -23.9213 -23.8917 -23.8917 -7.6838 -7.6838 -7.6080 -7.6080 -7.4534 -7.4534 -7.3799 -7.3799 -7.3166 -7.3166 -7.2610 -7.2610 -3.3819 -3.3819 -2.8816 -2.8816 3.7072 3.7072 4.3459 4.3459 4.4205 4.4205 4.5545 4.5545 4.9124 4.9124 5.2193 5.2193 6.0919 6.0919 6.8702 6.8702 6.9915 6.9915 7.0540 7.0540 7.2476 7.2476 7.3194 7.3194 8.1185 8.1185 8.1737 8.1737 8.2115 8.2115 8.3673 8.3673 9.8828 9.8828 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 0.4633 0.4633 0.0044 0.0044 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 0.1878 ( 12187 PWs) bands (ev): -71.0936 -71.0936 -71.0892 -71.0892 -40.8790 -40.8790 -40.8634 -40.8634 -39.7458 -39.7458 -39.7207 -39.7207 -39.5764 -39.5764 -39.5738 -39.5738 -23.9212 -23.9212 -23.8918 -23.8918 -7.6841 -7.6841 -7.6108 -7.6108 -7.4554 -7.4554 -7.3784 -7.3784 -7.3141 -7.3141 -7.2634 -7.2634 -3.3338 -3.3338 -2.9149 -2.9149 3.6392 3.6392 4.1900 4.1900 4.3943 4.3943 4.6281 4.6281 4.9252 4.9252 5.2401 5.2401 6.0934 6.0934 6.9530 6.9530 6.9977 6.9977 7.0639 7.0639 7.2470 7.2470 7.3188 7.3188 7.9463 7.9463 8.1821 8.1821 8.2450 8.2450 8.6046 8.6046 9.7005 9.7005 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 0.4747 0.4747 0.0046 0.0046 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 ( 12185 PWs) bands (ev): -71.0918 -71.0918 -71.0904 -71.0904 -40.8743 -40.8743 -40.8683 -40.8683 -39.7383 -39.7383 -39.7287 -39.7287 -39.5754 -39.5754 -39.5744 -39.5744 -23.9099 -23.9099 -23.8986 -23.8986 -7.6916 -7.6916 -7.6611 -7.6611 -7.4555 -7.4555 -7.3772 -7.3772 -7.3263 -7.3263 -7.2662 -7.2662 -3.1008 -3.1008 -2.9020 -2.9020 3.5416 3.5416 3.6953 3.6953 4.7042 4.7042 4.8458 4.8458 4.9345 4.9345 5.1146 5.1146 6.3399 6.3399 6.5066 6.5066 6.8410 6.8410 6.8718 6.8718 7.0688 7.0688 7.2004 7.2004 7.7755 7.7755 7.8383 7.8383 8.3393 8.3393 8.3759 8.3759 9.9935 9.9936 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 0.9652 0.9652 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 0.1878 ( 12167 PWs) bands (ev): -71.0911 -71.0911 -71.0896 -71.0896 -40.8743 -40.8743 -40.8683 -40.8683 -39.7383 -39.7383 -39.7287 -39.7287 -39.5754 -39.5754 -39.5744 -39.5744 -23.9099 -23.9099 -23.8987 -23.8987 -7.6926 -7.6926 -7.6624 -7.6624 -7.4569 -7.4569 -7.3784 -7.3784 -7.3238 -7.3238 -7.2657 -7.2657 -3.0770 -3.0770 -2.9084 -2.9084 3.4496 3.4496 3.6071 3.6071 4.6730 4.6730 4.8653 4.8653 4.9607 4.9607 5.1672 5.1672 6.3451 6.3451 6.5851 6.5851 6.8565 6.8565 6.8732 6.8732 7.0724 7.0724 7.1962 7.1962 7.8545 7.8545 7.9064 7.9064 8.3476 8.3476 8.4788 8.4788 9.5280 9.5280 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 0.9741 0.9741 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 ( 12182 PWs) bands (ev): -71.0917 -71.0917 -71.0902 -71.0902 -40.8727 -40.8727 -40.8704 -40.8704 -39.7358 -39.7358 -39.7321 -39.7321 -39.5747 -39.5747 -39.5743 -39.5743 -23.9043 -23.9043 -23.9000 -23.9000 -7.6950 -7.6950 -7.6797 -7.6797 -7.4493 -7.4493 -7.3826 -7.3826 -7.3363 -7.3363 -7.2845 -7.2845 -2.9517 -2.9517 -2.8726 -2.8726 3.3473 3.3473 3.4315 3.4315 4.8657 4.8657 4.9463 4.9463 5.0853 5.0853 5.2222 5.2222 6.3377 6.3377 6.3630 6.3630 6.5498 6.5498 6.6051 6.6051 7.1115 7.1115 7.3476 7.3476 7.3903 7.3903 7.5638 7.5638 8.1959 8.1959 8.2403 8.2403 9.6522 9.6522 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 0.0006 0.0006 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 0.1878 ( 12193 PWs) bands (ev): -71.0921 -71.0921 -71.0906 -71.0906 -40.8727 -40.8727 -40.8704 -40.8704 -39.7358 -39.7358 -39.7321 -39.7321 -39.5747 -39.5747 -39.5743 -39.5743 -23.9043 -23.9043 -23.9000 -23.9000 -7.6947 -7.6947 -7.6792 -7.6792 -7.4509 -7.4509 -7.3823 -7.3823 -7.3375 -7.3375 -7.2848 -7.2848 -2.9373 -2.9373 -2.8720 -2.8720 3.3046 3.3046 3.4152 3.4152 4.7604 4.7604 4.9627 4.9627 5.0661 5.0661 5.1895 5.1895 6.3380 6.3380 6.4535 6.4535 6.5468 6.5468 6.6221 6.6221 7.1169 7.1169 7.3568 7.3568 7.4032 7.4032 7.5538 7.5538 8.2034 8.2034 8.2766 8.2766 9.7616 9.7616 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2456 ev ! total energy = -568.11576146 Ry Harris-Foulkes estimate = -568.11576146 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -428.81494048 Ry hartree contribution = 229.22430760 Ry xc contribution = -90.68836452 Ry ewald contribution = -277.83636480 Ry smearing contrib. (-TS) = -0.00039925 Ry convergence has been achieved in 13 iterations Writing output data file KMnAs.save init_run : 1.35s CPU 1.42s WALL ( 1 calls) electrons : 42.55s CPU 42.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.09s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 35.76s CPU 36.11s WALL ( 13 calls) sum_band : 5.72s CPU 5.77s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.07s CPU 0.06s WALL ( 14 calls) newd : 0.96s CPU 1.00s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 324 calls) cegterg : 33.32s CPU 33.61s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.41s CPU 0.40s WALL ( 156 calls) addusdens : 0.56s CPU 0.57s WALL ( 13 calls) Called by *egterg: h_psi : 22.60s CPU 22.84s WALL ( 665 calls) s_psi : 1.15s CPU 1.15s WALL ( 665 calls) g_psi : 0.08s CPU 0.07s WALL ( 497 calls) cdiaghg : 5.18s CPU 5.29s WALL ( 653 calls) cegterg:over : 1.68s CPU 1.62s WALL ( 497 calls) cegterg:upda : 1.39s CPU 1.40s WALL ( 497 calls) cegterg:last : 0.46s CPU 0.50s WALL ( 156 calls) cdiaghg:chol : 0.25s CPU 0.31s WALL ( 653 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 653 calls) cdiaghg:para : 0.36s CPU 0.35s WALL ( 1306 calls) Called by h_psi: h_psi:vloc : 19.61s CPU 19.75s WALL ( 665 calls) h_psi:vnl : 2.90s CPU 3.00s WALL ( 665 calls) add_vuspsi : 1.49s CPU 1.52s WALL ( 665 calls) General routines calbec : 1.96s CPU 2.03s WALL ( 821 calls) fft : 0.09s CPU 0.09s WALL ( 262 calls) fftw : 22.21s CPU 22.32s WALL ( 134416 calls) Parallel routines fft_scatter : 7.92s CPU 7.87s WALL ( 134678 calls) PWSCF : 46.67s CPU 48.07s WALL This run was terminated on: 13: 9:53 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=