Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:43 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 44 12 3041 1374 202 Max 76 45 13 3046 1385 205 Sum 5425 3205 913 219085 99455 14665 bravais-lattice index = 14 lattice parameter (alat) = 16.8337 a.u. unit-cell volume = 2800.6097 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.833679 celldm(2)= 1.000000 celldm(3)= 0.677930 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 0.677930 ) 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 1.475079 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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 D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3687697), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7375393), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3687697), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7375393), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3687697), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7375393), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 219085 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 99455 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 368, 108) NL pseudopotentials 0.81 Mb ( 184, 288) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3043) G-vector shells 0.01 Mb ( 1488) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.43 Mb ( 368, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.95 Mb ( 288, 2, 108) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 89.88656, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.58E-04, avg # of iterations = 3.3 total cpu time spent up to now is 14.7 secs total energy = -478.32389555 Ry Harris-Foulkes estimate = -478.51212139 Ry estimated scf accuracy < 0.36675861 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-04, avg # of iterations = 3.4 total cpu time spent up to now is 20.2 secs total energy = -478.38756290 Ry Harris-Foulkes estimate = -478.43311526 Ry estimated scf accuracy < 0.08211086 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-05, avg # of iterations = 3.3 total cpu time spent up to now is 25.6 secs total energy = -478.40989873 Ry Harris-Foulkes estimate = -478.41288337 Ry estimated scf accuracy < 0.00852622 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-06, avg # of iterations = 3.4 total cpu time spent up to now is 31.1 secs total energy = -478.41200216 Ry Harris-Foulkes estimate = -478.41222594 Ry estimated scf accuracy < 0.00094126 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.2 total cpu time spent up to now is 36.5 secs total energy = -478.41222050 Ry Harris-Foulkes estimate = -478.41220075 Ry estimated scf accuracy < 0.00002770 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 41.7 secs total energy = -478.41223286 Ry Harris-Foulkes estimate = -478.41223401 Ry estimated scf accuracy < 0.00000936 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.4 total cpu time spent up to now is 46.5 secs total energy = -478.41223564 Ry Harris-Foulkes estimate = -478.41223539 Ry estimated scf accuracy < 0.00000030 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.1 secs total energy = -478.41223580 Ry Harris-Foulkes estimate = -478.41223576 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 57.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12395 PWs) bands (ev): -26.4882 -26.4882 -26.4865 -26.4865 -26.4865 -26.4865 -26.3177 -26.3177 -26.3163 -26.3163 -26.3163 -26.3163 -10.4993 -10.4993 -10.4242 -10.4242 -10.2028 -10.2028 -10.1884 -10.1884 -10.0576 -10.0576 -10.0365 -10.0365 -10.0325 -10.0325 -9.9861 -9.9861 -9.9444 -9.9444 -9.9284 -9.9284 -9.9204 -9.9204 -9.9099 -9.9099 -9.8928 -9.8928 -9.8168 -9.8168 -9.7788 -9.7788 -9.7687 -9.7687 -9.7516 -9.7516 -9.7489 -9.7489 -9.7202 -9.7202 -9.2395 -9.2395 -9.1846 -9.1846 -7.0074 -7.0074 -6.8869 -6.8869 -6.8227 -6.8227 -0.7417 -0.7417 -0.6315 -0.6315 -0.5051 -0.5051 0.7516 0.7516 0.8411 0.8411 0.9354 0.9354 1.0219 1.0219 1.1216 1.1216 1.3341 1.3341 2.9027 2.9027 3.0048 3.0048 3.1232 3.1232 3.2239 3.2239 3.2814 3.2814 3.5288 3.5288 5.5651 5.5651 7.0500 7.0500 7.1057 7.1057 7.1418 7.1418 7.2365 7.2365 7.2783 7.2783 7.3006 7.3006 7.3237 7.3237 8.0684 8.0684 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 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 0.3688 ( 12443 PWs) bands (ev): -26.4880 -26.4880 -26.4865 -26.4865 -26.4865 -26.4865 -26.3179 -26.3179 -26.3163 -26.3163 -26.3163 -26.3163 -10.4419 -10.4419 -10.3606 -10.3606 -10.2069 -10.2069 -10.1935 -10.1932 -10.0759 -10.0759 -10.0697 -10.0697 -10.0526 -10.0521 -10.0091 -10.0091 -9.9604 -9.9604 -9.9374 -9.9374 -9.9121 -9.9104 -9.9091 -9.9091 -9.9034 -9.9009 -9.8182 -9.8182 -9.7887 -9.7887 -9.7660 -9.7660 -9.7646 -9.7642 -9.7501 -9.7499 -9.5602 -9.5602 -9.2594 -9.2594 -9.1845 -9.1845 -7.1434 -7.1434 -7.0128 -7.0128 -7.0105 -7.0105 -0.1898 -0.1898 -0.0645 -0.0645 0.0172 0.0172 0.8476 0.8476 0.9369 0.9369 1.0365 1.0377 1.1225 1.1244 1.1743 1.1743 1.3865 1.3870 2.7203 2.7203 2.7862 2.7862 2.9235 2.9256 2.9879 2.9908 3.0552 3.0552 3.2820 3.2826 5.4039 5.4039 5.5658 5.5658 5.8255 5.8255 6.1648 6.1648 7.4823 7.4823 7.5125 7.5137 7.5908 7.5908 7.6250 7.6253 7.9462 7.9462 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 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 0.0000-0.7375 ( 12420 PWs) bands (ev): -26.4878 -26.4878 -26.4865 -26.4865 -26.4865 -26.4865 -26.3181 -26.3181 -26.3163 -26.3163 -26.3163 -26.3163 -10.3558 -10.3558 -10.2837 -10.2837 -10.2243 -10.2243 -10.1981 -10.1981 -10.1240 -10.1240 -10.1017 -10.1017 -10.0655 -10.0655 -10.0137 -10.0137 -9.9658 -9.9658 -9.9579 -9.9579 -9.9357 -9.9357 -9.9089 -9.9089 -9.8903 -9.8903 -9.8113 -9.8113 -9.7981 -9.7981 -9.7602 -9.7602 -9.7563 -9.7563 -9.7512 -9.7512 -9.3748 -9.3748 -9.3410 -9.3410 -9.1841 -9.1841 -7.2713 -7.2713 -7.1965 -7.1965 -7.1316 -7.1316 0.5327 0.5327 0.6975 0.6975 0.7003 0.7003 0.9894 0.9894 1.0213 1.0213 1.1899 1.1899 1.2161 1.2161 1.2406 1.2406 1.4489 1.4489 2.5096 2.5096 2.5808 2.5808 2.6886 2.6886 2.7752 2.7752 2.8438 2.8438 3.0466 3.0466 4.2366 4.2366 4.2495 4.2495 4.5775 4.5775 6.7744 6.7744 6.9958 6.9958 8.0244 8.0244 8.0303 8.0303 8.0626 8.0626 8.0757 8.0757 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 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 0.3849-0.0000 ( 12440 PWs) bands (ev): -26.4877 -26.4877 -26.4869 -26.4869 -26.4866 -26.4866 -26.3174 -26.3174 -26.3165 -26.3165 -26.3164 -26.3164 -10.4641 -10.4623 -10.3862 -10.3784 -10.2472 -10.2205 -10.1890 -10.1823 -10.1706 -10.1323 -10.1105 -10.1014 -9.9972 -9.9847 -9.9711 -9.9685 -9.9503 -9.9483 -9.9334 -9.9294 -9.9252 -9.9236 -9.9213 -9.9207 -9.8910 -9.8894 -9.8602 -9.8479 -9.8166 -9.8140 -9.7644 -9.7622 -9.7610 -9.7609 -9.7541 -9.7525 -9.4887 -9.4781 -9.2872 -9.2707 -9.2277 -9.2176 -6.9995 -6.9995 -6.8749 -6.8749 -6.8406 -6.8406 -0.7332 -0.7331 -0.6185 -0.6183 -0.5376 -0.5374 0.6266 0.6322 0.7272 0.7368 0.9572 0.9599 1.1396 1.1500 1.2217 1.2345 1.2884 1.2920 2.9301 2.9341 3.0360 3.0458 3.1547 3.1642 3.1922 3.1995 3.2726 3.2791 3.4299 3.4328 6.1741 6.1743 6.6877 6.6898 6.9747 7.0011 7.0586 7.0783 7.1110 7.1247 7.2483 7.2523 7.2677 7.2719 7.5812 7.5857 7.8419 7.8494 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 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 0.3849 0.3688 ( 12410 PWs) bands (ev): -26.4876 -26.4876 -26.4868 -26.4868 -26.4866 -26.4866 -26.3176 -26.3176 -26.3165 -26.3165 -26.3164 -26.3164 -10.4211 -10.4167 -10.3389 -10.3323 -10.2529 -10.2317 -10.1941 -10.1878 -10.1631 -10.1387 -10.1184 -10.0806 -10.0191 -9.9999 -9.9838 -9.9714 -9.9501 -9.9472 -9.9419 -9.9329 -9.9287 -9.9218 -9.9166 -9.9110 -9.8964 -9.8903 -9.8507 -9.8394 -9.8092 -9.7994 -9.7696 -9.7654 -9.7592 -9.7578 -9.7542 -9.7534 -9.4461 -9.4382 -9.2884 -9.2791 -9.2227 -9.2178 -7.1403 -7.1402 -7.0153 -7.0144 -7.0138 -7.0129 -0.1885 -0.1885 -0.0555 -0.0541 -0.0036 -0.0022 0.7638 0.7718 0.8504 0.8630 1.0447 1.0453 1.1850 1.1951 1.2817 1.2848 1.3498 1.3529 2.7316 2.7432 2.7925 2.8159 2.9358 2.9452 2.9749 2.9773 3.0649 3.0723 3.2032 3.2101 5.5618 5.5631 5.6459 5.6468 5.7891 5.7904 6.5731 6.5734 7.0171 7.0190 7.3606 7.3735 7.4671 7.4801 7.8628 7.8649 8.1709 8.1757 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 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 0.3849-0.7375 ( 12404 PWs) bands (ev): -26.4874 -26.4874 -26.4867 -26.4867 -26.4866 -26.4866 -26.3177 -26.3177 -26.3166 -26.3166 -26.3164 -26.3164 -10.3640 -10.3638 -10.2834 -10.2775 -10.2583 -10.2541 -10.2062 -10.1911 -10.1711 -10.1501 -10.0978 -10.0673 -10.0491 -10.0212 -9.9761 -9.9731 -9.9583 -9.9528 -9.9421 -9.9373 -9.9311 -9.9278 -9.9248 -9.9175 -9.8955 -9.8880 -9.8334 -9.8280 -9.7961 -9.7891 -9.7788 -9.7634 -9.7607 -9.7590 -9.7549 -9.7542 -9.3853 -9.3851 -9.3002 -9.2966 -9.2181 -9.2155 -7.2744 -7.2744 -7.1838 -7.1837 -7.1464 -7.1464 0.5329 0.5329 0.6980 0.6982 0.6997 0.6999 0.9849 0.9851 1.0260 1.0315 1.1156 1.1234 1.1833 1.1836 1.3286 1.3287 1.4362 1.4386 2.5380 2.5534 2.5811 2.5833 2.6459 2.6697 2.7695 2.7721 2.8619 2.8662 3.0020 3.0062 4.2848 4.2849 4.3509 4.3510 4.5261 4.5261 7.2634 7.2636 7.3850 7.3856 7.7692 7.7811 7.7932 7.8092 8.0189 8.0285 8.0506 8.0534 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 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 = 0.3333 0.5774-0.0000 ( 12423 PWs) bands (ev): -26.4871 -26.4871 -26.4871 -26.4871 -26.4869 -26.4869 -26.3173 -26.3173 -26.3166 -26.3166 -26.3166 -26.3166 -10.4239 -10.4239 -10.3333 -10.3333 -10.3324 -10.3324 -10.1658 -10.1658 -10.1631 -10.1631 -10.1447 -10.1447 -9.9767 -9.9767 -9.9607 -9.9607 -9.9574 -9.9574 -9.9260 -9.9260 -9.9254 -9.9254 -9.9219 -9.9219 -9.8743 -9.8743 -9.8729 -9.8729 -9.8350 -9.8350 -9.7601 -9.7601 -9.7548 -9.7548 -9.7540 -9.7540 -9.3725 -9.3725 -9.2885 -9.2885 -9.2875 -9.2875 -6.9947 -6.9947 -6.8597 -6.8597 -6.8597 -6.8597 -0.7320 -0.7320 -0.5818 -0.5818 -0.5816 -0.5816 0.6797 0.6797 0.7221 0.7221 0.7589 0.7589 1.2272 1.2272 1.2692 1.2692 1.3234 1.3234 2.9605 2.9605 3.0895 3.0895 3.0950 3.0950 3.2050 3.2050 3.3338 3.3338 3.3383 3.3383 6.5752 6.5752 6.7351 6.7351 6.7358 6.7358 7.0653 7.0653 7.2349 7.2349 7.2435 7.2435 7.3828 7.3828 7.3956 7.3956 7.4560 7.4560 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 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 = 0.3333 0.5774 0.3688 ( 12432 PWs) bands (ev): -26.4871 -26.4871 -26.4871 -26.4871 -26.4868 -26.4868 -26.3174 -26.3174 -26.3166 -26.3166 -26.3166 -26.3166 -10.3954 -10.3953 -10.3166 -10.3038 -10.3038 -10.2916 -10.1890 -10.1843 -10.1843 -10.1478 -10.1120 -10.1120 -10.0079 -10.0079 -9.9674 -9.9534 -9.9451 -9.9451 -9.9304 -9.9304 -9.9273 -9.9225 -9.9216 -9.9216 -9.8709 -9.8709 -9.8686 -9.8642 -9.8218 -9.8218 -9.7616 -9.7616 -9.7565 -9.7561 -9.7555 -9.7555 -9.3806 -9.3806 -9.2745 -9.2735 -9.2735 -9.2717 -7.1386 -7.1386 -7.0160 -7.0154 -7.0154 -7.0149 -0.1891 -0.1891 -0.0333 -0.0316 -0.0316 -0.0289 0.8076 0.8076 0.8601 0.8618 0.8824 0.8824 1.2524 1.2549 1.3061 1.3061 1.3806 1.3806 2.7673 2.7673 2.8230 2.8230 2.8703 2.8794 2.9994 3.0007 3.1072 3.1072 3.1595 3.1595 5.5803 5.5803 5.7357 5.7376 5.7376 5.7396 6.9305 6.9305 7.0274 7.0328 7.0328 7.0367 7.7634 7.7634 7.7725 7.7820 7.7820 7.7918 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 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 = 0.3333 0.5774-0.7375 ( 12426 PWs) bands (ev): -26.4870 -26.4870 -26.4870 -26.4870 -26.4867 -26.4867 -26.3174 -26.3174 -26.3167 -26.3167 -26.3167 -26.3167 -10.3675 -10.3675 -10.2775 -10.2775 -10.2670 -10.2670 -10.2044 -10.2044 -10.1711 -10.1711 -10.0797 -10.0797 -10.0320 -10.0320 -9.9547 -9.9547 -9.9420 -9.9420 -9.9339 -9.9339 -9.9329 -9.9329 -9.9211 -9.9211 -9.8652 -9.8652 -9.8573 -9.8573 -9.8016 -9.8016 -9.7687 -9.7687 -9.7595 -9.7595 -9.7588 -9.7588 -9.3900 -9.3900 -9.2562 -9.2562 -9.2562 -9.2562 -7.2760 -7.2760 -7.1656 -7.1656 -7.1656 -7.1656 0.5330 0.5330 0.6989 0.6989 0.6991 0.6991 0.9832 0.9832 1.0296 1.0296 1.1152 1.1152 1.1809 1.1809 1.3098 1.3098 1.4477 1.4477 2.5164 2.5164 2.5909 2.5909 2.6843 2.6843 2.7732 2.7732 2.8666 2.8666 3.0051 3.0051 4.2985 4.2985 4.4504 4.4504 4.4511 4.4511 7.6423 7.6423 7.6743 7.6743 7.7086 7.7086 7.7109 7.7109 7.7240 7.7240 7.7268 7.7268 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 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 3.8631 ev ! total energy = -478.41223581 Ry Harris-Foulkes estimate = -478.41223581 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -166.16052388 Ry hartree contribution = 108.80716220 Ry xc contribution = -106.55231640 Ry ewald contribution = -314.50655772 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KSe.save init_run : 5.50s CPU 2.96s WALL ( 1 calls) electrons : 86.41s CPU 53.42s WALL ( 1 calls) Called by init_run: wfcinit : 4.22s CPU 2.20s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 67.90s CPU 43.27s WALL ( 10 calls) sum_band : 14.40s CPU 7.87s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 10 calls) v_h : 0.03s CPU 0.01s WALL ( 10 calls) v_xc : 0.12s CPU 0.07s WALL ( 10 calls) newd : 3.72s CPU 2.08s WALL ( 10 calls) mix_rho : 0.12s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.10s WALL ( 189 calls) cegterg : 65.54s CPU 42.06s WALL ( 90 calls) Called by sum_band: sum_band:bec : 2.34s CPU 1.19s WALL ( 90 calls) addusdens : 1.04s CPU 0.71s WALL ( 10 calls) Called by *egterg: h_psi : 48.52s CPU 28.59s WALL ( 389 calls) s_psi : 4.15s CPU 2.57s WALL ( 389 calls) g_psi : 0.08s CPU 0.03s WALL ( 290 calls) cdiaghg : 10.62s CPU 8.70s WALL ( 371 calls) cegterg:over : 1.87s CPU 1.50s WALL ( 290 calls) cegterg:upda : 1.66s CPU 1.11s WALL ( 290 calls) cegterg:last : 0.34s CPU 0.40s WALL ( 90 calls) cdiaghg:chol : 0.50s CPU 0.40s WALL ( 371 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 371 calls) cdiaghg:para : 0.64s CPU 0.53s WALL ( 742 calls) Called by h_psi: h_psi:vloc : 40.66s CPU 23.91s WALL ( 389 calls) h_psi:vnl : 7.78s CPU 4.62s WALL ( 389 calls) add_vuspsi : 4.42s CPU 2.58s WALL ( 389 calls) General routines calbec : 4.98s CPU 2.86s WALL ( 479 calls) fft : 0.50s CPU 0.25s WALL ( 304 calls) ffts : 0.15s CPU 0.06s WALL ( 80 calls) fftw : 47.13s CPU 27.38s WALL ( 122068 calls) interpolate : 0.24s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 30.38s CPU 17.92s WALL ( 122452 calls) PWSCF : 1m36.13s CPU 1m 1.38s WALL This run was terminated on: 6:45:44 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=