Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:25:35 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 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 51 50 13 2787 2718 391 Max 52 51 14 2788 2741 400 Sum 1853 1813 497 100349 98261 14275 bravais-lattice index = 14 lattice parameter (alat) = 8.4490 a.u. unit-cell volume = 1018.7505 (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 = 324.0000 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)= 8.448965 celldm(2)= 1.000000 celldm(3)= 1.689108 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 1.689108 ) 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 0.592029 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 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 Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 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 0.1973429), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1973429), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1973429), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1973429), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1973429), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1973429), 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: 100349 G-vectors FFT dimensions: ( 50, 50, 81) Smooth grid: 98261 G-vectors FFT dimensions: ( 50, 50, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 710, 70) NL pseudopotentials 0.89 Mb ( 355, 164) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2788) G-vector shells 0.01 Mb ( 1382) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 710, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 57.98521, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 40.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.82E-04, avg # of iterations = 1.1 total cpu time spent up to now is 9.3 secs total energy = -643.83298291 Ry Harris-Foulkes estimate = -644.24832516 Ry estimated scf accuracy < 0.57241999 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-04, avg # of iterations = 3.4 total cpu time spent up to now is 13.5 secs total energy = -643.53171212 Ry Harris-Foulkes estimate = -644.30697515 Ry estimated scf accuracy < 2.27155013 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-04, avg # of iterations = 4.3 total cpu time spent up to now is 17.7 secs total energy = -643.58064310 Ry Harris-Foulkes estimate = -644.48243908 Ry estimated scf accuracy < 6.39650989 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-04, avg # of iterations = 3.8 total cpu time spent up to now is 21.4 secs total energy = -644.06148704 Ry Harris-Foulkes estimate = -644.06839908 Ry estimated scf accuracy < 0.01963799 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 2.4 total cpu time spent up to now is 24.8 secs total energy = -644.06458781 Ry Harris-Foulkes estimate = -644.06468436 Ry estimated scf accuracy < 0.00063435 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 4.0 total cpu time spent up to now is 28.6 secs total energy = -644.06473934 Ry Harris-Foulkes estimate = -644.06474891 Ry estimated scf accuracy < 0.00005456 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-08, avg # of iterations = 2.1 total cpu time spent up to now is 31.8 secs total energy = -644.06475052 Ry Harris-Foulkes estimate = -644.06476158 Ry estimated scf accuracy < 0.00003489 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-08, avg # of iterations = 1.1 total cpu time spent up to now is 34.5 secs total energy = -644.06475585 Ry Harris-Foulkes estimate = -644.06475593 Ry estimated scf accuracy < 0.00000080 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.3 total cpu time spent up to now is 38.4 secs total energy = -644.06475610 Ry Harris-Foulkes estimate = -644.06475609 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-11, avg # of iterations = 2.2 total cpu time spent up to now is 42.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12297 PWs) bands (ev): -72.2990 -72.2990 -72.2928 -72.2928 -46.4220 -46.4220 -46.4212 -46.4212 -42.0820 -42.0820 -42.0639 -42.0639 -40.9351 -40.9351 -40.9050 -40.9050 -40.8057 -40.8057 -40.8020 -40.8020 -18.4738 -18.4738 -18.4666 -18.4666 -18.3042 -18.3042 -18.2966 -18.2966 -18.2837 -18.2837 -18.2767 -18.2767 -3.7535 -3.7535 -2.8566 -2.8566 2.0343 2.0343 3.5388 3.5388 3.9421 3.9421 4.0883 4.0883 4.3761 4.3761 4.6651 4.6651 4.7623 4.7623 5.6571 5.6571 5.7607 5.7607 6.2789 6.2789 6.2907 6.2907 6.3654 6.3654 6.7735 6.7735 6.9154 6.9154 7.5452 7.5452 8.0678 8.0678 8.3052 8.3052 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 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 0.1973 ( 12224 PWs) bands (ev): -72.2977 -72.2977 -72.2882 -72.2882 -46.4220 -46.4220 -46.4212 -46.4212 -42.0819 -42.0819 -42.0639 -42.0639 -40.9351 -40.9351 -40.9050 -40.9050 -40.8055 -40.8055 -40.8020 -40.8020 -18.4737 -18.4737 -18.4666 -18.4666 -18.3042 -18.3042 -18.2966 -18.2966 -18.2836 -18.2836 -18.2767 -18.2767 -3.6643 -3.6643 -2.9940 -2.9940 2.4327 2.4327 3.2057 3.2057 3.8957 3.8957 4.0630 4.0630 4.4504 4.4504 4.7328 4.7328 4.7648 4.7648 5.7468 5.7468 5.7862 5.7862 6.1352 6.1352 6.2871 6.2871 6.3238 6.3238 6.3997 6.3997 6.7753 6.7753 7.7809 7.7809 8.0047 8.0047 8.7541 8.7541 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 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 ( 12304 PWs) bands (ev): -72.2981 -72.2981 -72.2939 -72.2939 -46.4219 -46.4219 -46.4213 -46.4213 -42.0803 -42.0803 -42.0656 -42.0656 -40.9324 -40.9324 -40.9080 -40.9080 -40.8053 -40.8053 -40.8024 -40.8024 -18.4734 -18.4734 -18.4677 -18.4677 -18.3042 -18.3042 -18.2981 -18.2981 -18.2828 -18.2828 -18.2772 -18.2772 -3.5722 -3.5722 -2.8071 -2.8071 2.2818 2.2818 3.3053 3.3053 3.5117 3.5117 3.9569 3.9569 4.0993 4.0993 4.5072 4.5072 4.8860 4.8860 5.6740 5.6740 5.7442 5.7442 5.9816 5.9816 6.1288 6.1288 6.1676 6.1676 6.8904 6.8904 6.9156 6.9156 7.0228 7.0228 8.1021 8.1021 8.6921 8.6921 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 0.7951 0.7951 0.0001 0.0001 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 0.1973 ( 12273 PWs) bands (ev): -72.2989 -72.2989 -72.2907 -72.2907 -46.4219 -46.4219 -46.4213 -46.4213 -42.0802 -42.0802 -42.0657 -42.0657 -40.9324 -40.9324 -40.9080 -40.9080 -40.8052 -40.8052 -40.8024 -40.8024 -18.4734 -18.4734 -18.4677 -18.4677 -18.3042 -18.3042 -18.2981 -18.2981 -18.2828 -18.2828 -18.2772 -18.2772 -3.4919 -3.4919 -2.9189 -2.9189 2.5058 2.5058 3.0119 3.0119 3.6235 3.6235 4.0060 4.0060 4.0934 4.0934 4.5620 4.5620 4.8845 4.8845 5.6125 5.6125 5.8078 5.8078 5.9944 5.9944 6.1312 6.1312 6.1701 6.1701 6.4982 6.4982 6.9543 6.9543 7.2702 7.2702 7.8991 7.8991 8.6834 8.6834 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 0.6017 0.6017 0.0001 0.0001 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 ( 12332 PWs) bands (ev): -72.2981 -72.2981 -72.2961 -72.2961 -46.4217 -46.4217 -46.4215 -46.4215 -42.0759 -42.0759 -42.0703 -42.0703 -40.9251 -40.9251 -40.9158 -40.9158 -40.8045 -40.8045 -40.8033 -40.8033 -18.4723 -18.4723 -18.4701 -18.4701 -18.3034 -18.3034 -18.3011 -18.3011 -18.2808 -18.2808 -18.2787 -18.2787 -3.1457 -3.1457 -2.8218 -2.8218 2.4693 2.4693 2.5265 2.5265 3.1679 3.1679 3.8019 3.8019 4.2247 4.2247 4.3808 4.3808 5.2429 5.2429 5.5233 5.5233 5.6810 5.6810 5.7513 5.7513 5.8190 5.8190 5.8621 5.8621 6.5233 6.5233 6.5759 6.5759 7.3009 7.3009 7.7964 7.7964 9.4896 9.4896 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 0.1973 ( 12298 PWs) bands (ev): -72.2972 -72.2972 -72.2944 -72.2944 -46.4217 -46.4217 -46.4215 -46.4215 -42.0758 -42.0758 -42.0702 -42.0702 -40.9251 -40.9251 -40.9157 -40.9157 -40.8044 -40.8044 -40.8033 -40.8033 -18.4722 -18.4722 -18.4701 -18.4701 -18.3034 -18.3034 -18.3011 -18.3011 -18.2808 -18.2808 -18.2787 -18.2787 -3.1023 -3.1023 -2.8582 -2.8582 2.2001 2.2001 2.3057 2.3057 3.6690 3.6690 3.9611 3.9611 4.2250 4.2250 4.4025 4.4025 5.2451 5.2451 5.5061 5.5061 5.6461 5.6461 5.7426 5.7426 5.8197 5.8197 5.8579 5.8579 6.7038 6.7038 7.0417 7.0417 7.3677 7.3677 7.7671 7.7671 8.2454 8.2454 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 ( 12311 PWs) bands (ev): -72.3000 -72.3000 -72.2926 -72.2926 -46.4218 -46.4218 -46.4213 -46.4213 -42.0789 -42.0789 -42.0672 -42.0672 -40.9302 -40.9302 -40.9106 -40.9106 -40.8049 -40.8049 -40.8026 -40.8026 -18.4732 -18.4732 -18.4686 -18.4686 -18.3041 -18.3041 -18.2993 -18.2993 -18.2823 -18.2823 -18.2777 -18.2777 -3.4009 -3.4009 -2.7492 -2.7492 2.5044 2.5044 3.2187 3.2187 3.3936 3.3936 3.5942 3.5942 4.0291 4.0291 4.3610 4.3610 4.9417 4.9417 5.5052 5.5052 5.6748 5.6748 5.7696 5.7696 6.0293 6.0293 6.0734 6.0734 6.8537 6.8537 6.9145 6.9145 7.0139 7.0139 7.1321 7.1321 9.3946 9.3946 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 0.1047 0.1047 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 0.2000 0.1973 ( 12325 PWs) bands (ev): -72.2996 -72.2996 -72.2941 -72.2941 -46.4218 -46.4218 -46.4213 -46.4213 -42.0790 -42.0790 -42.0671 -42.0671 -40.9303 -40.9303 -40.9106 -40.9106 -40.8049 -40.8049 -40.8026 -40.8026 -18.4732 -18.4732 -18.4686 -18.4686 -18.3042 -18.3042 -18.2993 -18.2993 -18.2822 -18.2822 -18.2777 -18.2777 -3.3292 -3.3292 -2.8410 -2.8410 2.6116 2.6116 2.9882 2.9882 3.4668 3.4668 3.7009 3.7009 3.9456 3.9456 4.4743 4.4743 4.9336 4.9336 5.5126 5.5126 5.7263 5.7263 5.7880 5.7880 6.0304 6.0304 6.0741 6.0741 6.5916 6.5916 6.7598 6.7598 6.9572 6.9572 7.5738 7.5738 9.0526 9.0526 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 0.0973 0.0973 0.0043 0.0043 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 ( 12323 PWs) bands (ev): -72.2977 -72.2977 -72.2959 -72.2959 -46.4217 -46.4217 -46.4215 -46.4215 -42.0754 -42.0754 -42.0709 -42.0709 -40.9244 -40.9244 -40.9169 -40.9169 -40.8041 -40.8041 -40.8032 -40.8032 -18.4723 -18.4723 -18.4706 -18.4706 -18.3036 -18.3036 -18.3016 -18.3016 -18.2809 -18.2809 -18.2790 -18.2790 -3.0069 -3.0069 -2.7318 -2.7318 2.4905 2.4905 2.5367 2.5367 3.3402 3.3402 3.8063 3.8063 4.0615 4.0615 4.2125 4.2125 5.1591 5.1591 5.2483 5.2483 5.5747 5.5747 5.6012 5.6012 5.8678 5.8678 5.9833 5.9833 6.4793 6.4793 6.5016 6.5016 6.9407 6.9407 6.9971 6.9971 9.2775 9.2775 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 0.7738 0.7738 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 0.1973 ( 12319 PWs) bands (ev): -72.2978 -72.2978 -72.2955 -72.2955 -46.4217 -46.4217 -46.4215 -46.4215 -42.0754 -42.0754 -42.0709 -42.0709 -40.9244 -40.9244 -40.9169 -40.9169 -40.8041 -40.8041 -40.8032 -40.8032 -18.4723 -18.4723 -18.4706 -18.4706 -18.3036 -18.3036 -18.3016 -18.3016 -18.2809 -18.2809 -18.2790 -18.2790 -2.9693 -2.9693 -2.7628 -2.7628 2.3351 2.3351 2.4159 2.4159 3.5003 3.5003 3.8537 3.8537 4.0276 4.0276 4.3543 4.3543 5.1455 5.1455 5.2924 5.2924 5.5742 5.5742 5.6056 5.6056 5.8680 5.8680 5.9687 5.9687 6.4506 6.4506 6.5978 6.5978 7.0876 7.0876 7.2691 7.2691 8.7046 8.7046 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 0.9095 0.9095 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 ( 12321 PWs) bands (ev): -72.2974 -72.2974 -72.2959 -72.2959 -46.4216 -46.4216 -46.4215 -46.4215 -42.0742 -42.0742 -42.0724 -42.0724 -40.9226 -40.9226 -40.9197 -40.9197 -40.8035 -40.8035 -40.8030 -40.8030 -18.4723 -18.4723 -18.4716 -18.4716 -18.3037 -18.3037 -18.3027 -18.3027 -18.2805 -18.2805 -18.2796 -18.2796 -2.7191 -2.7191 -2.6033 -2.6033 2.2744 2.2744 2.3079 2.3079 3.7130 3.7130 3.9123 3.9123 3.9808 3.9808 4.3132 4.3132 5.0507 5.0507 5.0828 5.0828 5.2191 5.2191 5.3004 5.3004 5.8722 5.8722 6.0992 6.0992 6.1492 6.1492 6.2448 6.2448 6.8108 6.8108 6.8451 6.8451 8.5118 8.5118 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 0.0007 0.0007 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 0.1973 ( 12326 PWs) bands (ev): -72.2985 -72.2985 -72.2954 -72.2954 -46.4216 -46.4216 -46.4215 -46.4215 -42.0742 -42.0742 -42.0725 -42.0725 -40.9225 -40.9225 -40.9197 -40.9197 -40.8034 -40.8034 -40.8031 -40.8031 -18.4723 -18.4723 -18.4716 -18.4716 -18.3037 -18.3037 -18.3027 -18.3027 -18.2806 -18.2806 -18.2796 -18.2796 -2.7011 -2.7011 -2.6150 -2.6150 2.2991 2.2991 2.3955 2.3955 3.3671 3.3671 3.7135 3.7135 4.1040 4.1040 4.3289 4.3289 5.0506 5.0506 5.1174 5.1174 5.2806 5.2806 5.3304 5.3304 5.8481 5.8481 6.0900 6.0900 6.1120 6.1120 6.1645 6.1645 6.9558 6.9558 7.0145 7.0145 8.6805 8.6805 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 0.0013 0.0013 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0001 ev ! total energy = -644.06475610 Ry Harris-Foulkes estimate = -644.06475611 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -538.26861296 Ry hartree contribution = 281.36530296 Ry xc contribution = -99.22752995 Ry ewald contribution = -287.93335779 Ry smearing contrib. (-TS) = -0.00055837 Ry convergence has been achieved in 10 iterations Writing output data file NaMnSb.save init_run : 1.25s CPU 1.36s WALL ( 1 calls) electrons : 39.08s CPU 39.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.98s CPU 1.02s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 32.89s CPU 33.19s WALL ( 11 calls) sum_band : 5.32s CPU 5.36s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.05s WALL ( 11 calls) newd : 0.77s CPU 0.80s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 276 calls) cegterg : 30.85s CPU 31.09s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.34s CPU 0.33s WALL ( 132 calls) addusdens : 0.48s CPU 0.48s WALL ( 11 calls) Called by *egterg: h_psi : 22.26s CPU 22.44s WALL ( 514 calls) s_psi : 0.97s CPU 1.00s WALL ( 514 calls) g_psi : 0.08s CPU 0.06s WALL ( 370 calls) cdiaghg : 4.06s CPU 4.08s WALL ( 490 calls) cegterg:over : 1.44s CPU 1.40s WALL ( 370 calls) cegterg:upda : 1.13s CPU 1.16s WALL ( 370 calls) cegterg:last : 0.39s CPU 0.44s WALL ( 132 calls) cdiaghg:chol : 0.27s CPU 0.24s WALL ( 490 calls) cdiaghg:inve : 0.12s CPU 0.15s WALL ( 490 calls) cdiaghg:para : 0.22s CPU 0.28s WALL ( 980 calls) Called by h_psi: h_psi:vloc : 19.63s CPU 19.77s WALL ( 514 calls) h_psi:vnl : 2.57s CPU 2.59s WALL ( 514 calls) add_vuspsi : 1.28s CPU 1.35s WALL ( 514 calls) General routines calbec : 1.73s CPU 1.69s WALL ( 646 calls) fft : 0.10s CPU 0.12s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 22.13s CPU 22.33s WALL ( 116176 calls) interpolate : 0.06s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 6.87s CPU 7.02s WALL ( 116599 calls) PWSCF : 43.22s CPU 44.54s WALL This run was terminated on: 20:26:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=