Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:48 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 68 40 11 2676 1205 179 Max 69 41 12 2681 1222 182 Sum 4939 2905 823 192833 87429 12977 bravais-lattice index = 14 lattice parameter (alat) = 16.0513 a.u. unit-cell volume = 2460.7468 (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)= 16.051333 celldm(2)= 1.000000 celldm(3)= 0.687073 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 0.687073 ) 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 1.455449 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 S 6.00 32.06500 S( 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 0.3638622), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7277245), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3638622), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7277245), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3638622), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7277245), 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: 192833 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 87429 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 312, 108) NL pseudopotentials 0.97 Mb ( 156, 408) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2681) G-vector shells 0.01 Mb ( 1346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.06 Mb ( 312, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.34 Mb ( 408, 2, 108) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 89.88681, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.9 total cpu time spent up to now is 18.5 secs total energy = -478.91041594 Ry Harris-Foulkes estimate = -479.23108424 Ry estimated scf accuracy < 0.54834896 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 3.6 total cpu time spent up to now is 24.8 secs total energy = -479.02212345 Ry Harris-Foulkes estimate = -479.12812114 Ry estimated scf accuracy < 0.19644303 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 2.0 total cpu time spent up to now is 30.4 secs total energy = -479.07122193 Ry Harris-Foulkes estimate = -479.07464960 Ry estimated scf accuracy < 0.01077251 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.9 total cpu time spent up to now is 36.7 secs total energy = -479.07402778 Ry Harris-Foulkes estimate = -479.07418996 Ry estimated scf accuracy < 0.00097741 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 3.8 total cpu time spent up to now is 42.9 secs total energy = -479.07422424 Ry Harris-Foulkes estimate = -479.07421676 Ry estimated scf accuracy < 0.00003516 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 48.9 secs total energy = -479.07423865 Ry Harris-Foulkes estimate = -479.07424213 Ry estimated scf accuracy < 0.00001384 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 2.9 total cpu time spent up to now is 54.5 secs total energy = -479.07424218 Ry Harris-Foulkes estimate = -479.07424200 Ry estimated scf accuracy < 0.00000035 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-10, avg # of iterations = 2.9 total cpu time spent up to now is 60.7 secs total energy = -479.07424235 Ry Harris-Foulkes estimate = -479.07424230 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-11, avg # of iterations = 3.0 total cpu time spent up to now is 67.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10907 PWs) bands (ev): -26.0934 -26.0934 -26.0901 -26.0901 -26.0901 -26.0901 -25.8344 -25.8344 -25.8316 -25.8316 -25.8316 -25.8316 -10.4058 -10.4058 -10.3494 -10.3494 -9.9694 -9.9694 -9.8174 -9.8174 -9.8010 -9.8010 -9.6879 -9.6879 -9.6035 -9.6035 -9.5721 -9.5721 -9.5491 -9.5491 -9.5302 -9.5302 -9.5096 -9.5096 -9.5046 -9.5046 -9.5037 -9.5037 -9.4429 -9.4429 -9.3462 -9.3462 -9.3167 -9.3167 -9.3014 -9.3014 -9.2739 -9.2739 -9.2666 -9.2666 -8.9870 -8.9870 -8.8511 -8.8511 -6.0188 -6.0188 -6.0088 -6.0088 -5.8890 -5.8890 -0.6352 -0.6352 -0.5942 -0.5942 -0.4536 -0.4536 0.7747 0.7747 0.8125 0.8125 0.8510 0.8510 0.8857 0.8857 1.0667 1.0667 1.1153 1.1153 3.3304 3.3304 3.3718 3.3718 3.3797 3.3797 3.4213 3.4213 3.6455 3.6455 3.7007 3.7007 6.1919 6.1919 7.4691 7.4691 7.4699 7.4699 7.6417 7.6417 7.6463 7.6463 7.7577 7.7578 7.8019 7.8019 7.8778 7.8778 8.1285 8.1285 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 0.3639 ( 10930 PWs) bands (ev): -26.0930 -26.0930 -26.0901 -26.0901 -26.0901 -26.0901 -25.8348 -25.8348 -25.8316 -25.8316 -25.8316 -25.8316 -10.3521 -10.3521 -10.2833 -10.2833 -10.0469 -10.0469 -9.8093 -9.8091 -9.7809 -9.7809 -9.7221 -9.7221 -9.6207 -9.6183 -9.5864 -9.5864 -9.5719 -9.5719 -9.5415 -9.5415 -9.5134 -9.5103 -9.5023 -9.5023 -9.4794 -9.4788 -9.4186 -9.4186 -9.3499 -9.3499 -9.2969 -9.2969 -9.2949 -9.2934 -9.2685 -9.2672 -9.2350 -9.2350 -9.0235 -9.0235 -8.8607 -8.8607 -6.1282 -6.1282 -6.0980 -6.0980 -6.0385 -6.0385 -0.1988 -0.1988 -0.1677 -0.1677 -0.0768 -0.0768 0.8350 0.8350 0.8740 0.8752 0.9166 0.9166 0.9525 0.9548 1.0881 1.0881 1.1350 1.1357 3.1428 3.1428 3.1870 3.1895 3.2736 3.2736 3.3183 3.3214 3.4561 3.4561 3.5070 3.5072 6.0897 6.0897 6.3468 6.3468 6.5506 6.5506 6.8660 6.8660 7.8586 7.8587 7.8613 7.8628 7.9901 7.9901 7.9953 7.9956 8.4522 8.4522 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 0.0000-0.7277 ( 10954 PWs) bands (ev): -26.0927 -26.0927 -26.0901 -26.0901 -26.0901 -26.0901 -25.8352 -25.8352 -25.8315 -25.8315 -25.8315 -25.8315 -10.2622 -10.2622 -10.2043 -10.2043 -10.1399 -10.1399 -9.8172 -9.8172 -9.7780 -9.7780 -9.7550 -9.7550 -9.6459 -9.6459 -9.5878 -9.5878 -9.5851 -9.5851 -9.5525 -9.5525 -9.5253 -9.5253 -9.5093 -9.5093 -9.4536 -9.4536 -9.3910 -9.3910 -9.3526 -9.3526 -9.2873 -9.2873 -9.2821 -9.2821 -9.2690 -9.2690 -9.1527 -9.1527 -9.0957 -9.0957 -8.8694 -8.8694 -6.2589 -6.2589 -6.1719 -6.1719 -6.1607 -6.1607 0.2589 0.2589 0.3601 0.3601 0.3834 0.3834 0.9267 0.9267 0.9442 0.9442 0.9692 0.9692 0.9856 0.9856 1.1341 1.1341 1.1774 1.1774 2.9389 2.9389 2.9811 2.9811 3.1690 3.1690 3.2128 3.2128 3.3015 3.3015 3.3478 3.3478 5.1279 5.1279 5.4400 5.4400 5.5934 5.5934 7.4694 7.4694 7.6677 7.6677 8.4720 8.4720 8.4729 8.4729 8.4789 8.4789 8.4802 8.4802 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 ( 10914 PWs) bands (ev): -26.0925 -26.0925 -26.0908 -26.0908 -26.0903 -26.0903 -25.8340 -25.8340 -25.8319 -25.8319 -25.8317 -25.8317 -10.3709 -10.3707 -10.3026 -10.3022 -10.1231 -10.1207 -9.8073 -9.8023 -9.7918 -9.7882 -9.7334 -9.7270 -9.5773 -9.5667 -9.5654 -9.5507 -9.5438 -9.5375 -9.5331 -9.5275 -9.5225 -9.5182 -9.5075 -9.5051 -9.4942 -9.4849 -9.4503 -9.4371 -9.3939 -9.3834 -9.2933 -9.2918 -9.2906 -9.2884 -9.2777 -9.2754 -9.1778 -9.1685 -8.9946 -8.9855 -8.8974 -8.8938 -6.0041 -6.0041 -5.9865 -5.9865 -5.9228 -5.9228 -0.6062 -0.6062 -0.6009 -0.6007 -0.4948 -0.4946 0.6078 0.6101 0.7005 0.7041 0.8944 0.8945 1.0229 1.0274 1.1036 1.1096 1.1392 1.1419 3.3603 3.3773 3.3907 3.4128 3.4184 3.4363 3.4438 3.4657 3.5545 3.5616 3.6071 3.6132 6.7014 6.7015 7.1870 7.1870 7.3845 7.3853 7.5374 7.5395 7.7649 7.7652 7.7896 7.7896 7.8600 7.8602 8.0225 8.0243 8.0886 8.0918 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 0.3639 ( 10902 PWs) bands (ev): -26.0922 -26.0922 -26.0907 -26.0907 -26.0903 -26.0903 -25.8342 -25.8342 -25.8320 -25.8320 -25.8317 -25.8317 -10.3306 -10.3285 -10.2564 -10.2552 -10.1394 -10.1346 -9.8105 -9.8051 -9.7965 -9.7812 -9.7470 -9.7077 -9.6047 -9.5933 -9.5793 -9.5651 -9.5598 -9.5442 -9.5324 -9.5285 -9.5195 -9.5115 -9.5011 -9.4925 -9.4897 -9.4861 -9.4383 -9.4207 -9.3796 -9.3598 -9.3013 -9.2986 -9.2863 -9.2846 -9.2814 -9.2758 -9.1805 -9.1724 -9.0063 -9.0037 -8.9060 -8.9036 -6.1140 -6.1136 -6.1000 -6.0995 -6.0536 -6.0534 -0.2061 -0.2061 -0.1539 -0.1535 -0.0979 -0.0974 0.7198 0.7233 0.7932 0.7984 0.9494 0.9498 1.0299 1.0333 1.1278 1.1285 1.1563 1.1577 3.1679 3.1723 3.2223 3.2292 3.2991 3.3068 3.3328 3.3348 3.3813 3.3999 3.4459 3.4566 6.2960 6.2962 6.4775 6.4777 6.5001 6.5007 7.1358 7.1360 7.5387 7.5393 7.8089 7.8112 7.9183 7.9221 8.3596 8.3601 8.4782 8.4813 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 0.3849-0.7277 ( 10910 PWs) bands (ev): -26.0920 -26.0920 -26.0906 -26.0906 -26.0902 -26.0902 -25.8344 -25.8344 -25.8321 -25.8321 -25.8317 -25.8317 -10.2739 -10.2739 -10.2056 -10.2028 -10.1656 -10.1623 -9.8258 -9.8101 -9.8051 -9.7814 -9.7234 -9.7063 -9.6289 -9.6166 -9.5878 -9.5748 -9.5651 -9.5585 -9.5400 -9.5376 -9.5251 -9.5121 -9.5075 -9.4917 -9.4716 -9.4659 -9.4151 -9.4134 -9.3522 -9.3422 -9.3199 -9.2936 -9.2918 -9.2853 -9.2808 -9.2794 -9.1827 -9.1817 -9.0250 -9.0134 -8.9172 -8.9107 -6.2420 -6.2420 -6.1919 -6.1919 -6.1648 -6.1648 0.2583 0.2583 0.3642 0.3642 0.3778 0.3778 0.9205 0.9207 0.9240 0.9251 0.9631 0.9631 0.9694 0.9708 1.1350 1.1352 1.1967 1.1968 2.9513 2.9560 3.0302 3.0362 3.1702 3.1718 3.2160 3.2175 3.2387 3.2389 3.3340 3.3353 5.2798 5.2800 5.5020 5.5021 5.5227 5.5229 7.9016 7.9020 7.9653 7.9653 8.3182 8.3199 8.3463 8.3494 8.5325 8.5374 8.5574 8.5617 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 ( 10926 PWs) bands (ev): -26.0915 -26.0915 -26.0915 -26.0915 -26.0907 -26.0907 -25.8337 -25.8337 -25.8320 -25.8320 -25.8320 -25.8320 -10.3274 -10.3274 -10.2460 -10.2460 -10.2460 -10.2460 -9.7889 -9.7889 -9.7875 -9.7875 -9.7583 -9.7583 -9.5560 -9.5560 -9.5545 -9.5545 -9.5501 -9.5501 -9.5203 -9.5203 -9.5153 -9.5153 -9.5149 -9.5149 -9.4632 -9.4632 -9.4622 -9.4622 -9.4120 -9.4120 -9.2864 -9.2864 -9.2805 -9.2805 -9.2778 -9.2778 -9.1251 -9.1251 -8.9585 -8.9585 -8.9547 -8.9547 -5.9772 -5.9772 -5.9772 -5.9772 -5.9575 -5.9575 -0.6095 -0.6095 -0.5521 -0.5521 -0.5521 -0.5521 0.6697 0.6697 0.6784 0.6784 0.7074 0.7074 1.1071 1.1071 1.1155 1.1155 1.1918 1.1918 3.4268 3.4268 3.4323 3.4323 3.4363 3.4363 3.4944 3.4944 3.5041 3.5041 3.5135 3.5135 6.9987 6.9987 7.2667 7.2667 7.2675 7.2675 7.7585 7.7585 7.7636 7.7636 7.7748 7.7748 7.7825 7.7825 7.8571 7.8571 7.9228 7.9228 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 0.3639 ( 10899 PWs) bands (ev): -26.0913 -26.0913 -26.0913 -26.0913 -26.0905 -26.0905 -25.8338 -25.8338 -25.8320 -25.8320 -25.8320 -25.8320 -10.3037 -10.3037 -10.2229 -10.2185 -10.2185 -10.2143 -9.8080 -9.8067 -9.8067 -9.7774 -9.7275 -9.7275 -9.6003 -9.6003 -9.5791 -9.5574 -9.5465 -9.5465 -9.5148 -9.5148 -9.5109 -9.5070 -9.4987 -9.4987 -9.4631 -9.4631 -9.4597 -9.4566 -9.3877 -9.3877 -9.2912 -9.2912 -9.2833 -9.2833 -9.2814 -9.2802 -9.1584 -9.1584 -8.9613 -8.9613 -8.9596 -8.9579 -6.1019 -6.1013 -6.1013 -6.1007 -6.0657 -6.0657 -0.2103 -0.2103 -0.1287 -0.1281 -0.1281 -0.1273 0.7707 0.7707 0.7824 0.7832 0.7989 0.7989 1.1001 1.1030 1.1133 1.1133 1.2089 1.2089 3.1828 3.1828 3.2728 3.2763 3.2964 3.2964 3.3425 3.3425 3.3631 3.3652 3.4143 3.4143 6.4236 6.4240 6.4240 6.4243 6.5096 6.5096 7.4182 7.4182 7.5913 7.5942 7.5942 7.5959 8.2012 8.2032 8.2032 8.2068 8.2169 8.2169 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 0.5774-0.7277 ( 10878 PWs) bands (ev): -26.0911 -26.0911 -26.0911 -26.0911 -26.0904 -26.0904 -25.8339 -25.8339 -25.8321 -25.8321 -25.8321 -25.8321 -10.2793 -10.2793 -10.1898 -10.1898 -10.1894 -10.1894 -9.8208 -9.8208 -9.7994 -9.7994 -9.6862 -9.6862 -9.6476 -9.6476 -9.5719 -9.5719 -9.5455 -9.5455 -9.5079 -9.5079 -9.5029 -9.5029 -9.4973 -9.4973 -9.4613 -9.4613 -9.4537 -9.4537 -9.3339 -9.3339 -9.3284 -9.3284 -9.2877 -9.2877 -9.2852 -9.2852 -9.1946 -9.1946 -8.9642 -8.9642 -8.9627 -8.9627 -6.2177 -6.2177 -6.2177 -6.2177 -6.1669 -6.1669 0.2580 0.2580 0.3707 0.3707 0.3707 0.3707 0.8956 0.8956 0.9181 0.9181 0.9600 0.9600 1.0267 1.0267 1.0681 1.0681 1.2269 1.2269 2.9296 2.9296 3.1222 3.1222 3.1655 3.1655 3.1768 3.1768 3.2198 3.2198 3.3451 3.3451 5.4193 5.4193 5.4194 5.4194 5.5271 5.5271 8.1861 8.1861 8.2209 8.2209 8.2928 8.2928 8.2939 8.2939 8.3534 8.3534 8.3544 8.3544 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 4.2502 ev ! total energy = -479.07424236 Ry Harris-Foulkes estimate = -479.07424236 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -162.96605828 Ry hartree contribution = 108.96634532 Ry xc contribution = -98.54883631 Ry ewald contribution = -326.52569310 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KS.save init_run : 5.88s CPU 3.25s WALL ( 1 calls) electrons : 96.78s CPU 59.94s WALL ( 1 calls) Called by init_run: wfcinit : 4.30s CPU 2.32s WALL ( 1 calls) potinit : 0.23s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 72.55s CPU 46.79s WALL ( 10 calls) sum_band : 17.52s CPU 9.43s WALL ( 10 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.33s CPU 0.17s WALL ( 10 calls) newd : 6.46s CPU 3.36s WALL ( 10 calls) mix_rho : 0.23s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.11s WALL ( 189 calls) cegterg : 69.03s CPU 44.96s WALL ( 90 calls) Called by sum_band: sum_band:bec : 4.20s CPU 2.13s WALL ( 90 calls) addusdens : 1.41s CPU 0.96s WALL ( 10 calls) Called by *egterg: h_psi : 51.22s CPU 30.69s WALL ( 392 calls) s_psi : 5.65s CPU 3.48s WALL ( 392 calls) g_psi : 0.06s CPU 0.03s WALL ( 293 calls) cdiaghg : 10.43s CPU 8.88s WALL ( 374 calls) cegterg:over : 1.83s CPU 1.47s WALL ( 293 calls) cegterg:upda : 1.56s CPU 1.04s WALL ( 293 calls) cegterg:last : 0.36s CPU 0.36s WALL ( 90 calls) cdiaghg:chol : 0.44s CPU 0.42s WALL ( 374 calls) cdiaghg:inve : 0.26s CPU 0.26s WALL ( 374 calls) cdiaghg:para : 0.68s CPU 0.58s WALL ( 748 calls) Called by h_psi: h_psi:vloc : 40.28s CPU 24.10s WALL ( 392 calls) h_psi:vnl : 10.86s CPU 6.54s WALL ( 392 calls) add_vuspsi : 6.43s CPU 3.83s WALL ( 392 calls) General routines calbec : 6.55s CPU 3.80s WALL ( 482 calls) fft : 0.78s CPU 0.44s WALL ( 304 calls) ffts : 0.16s CPU 0.07s WALL ( 80 calls) fftw : 47.07s CPU 27.65s WALL ( 123704 calls) interpolate : 0.27s CPU 0.15s WALL ( 80 calls) Parallel routines fft_scatter : 30.52s CPU 18.20s WALL ( 124088 calls) PWSCF : 1m46.95s CPU 1m11.67s WALL This run was terminated on: 6:46: 0 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=