Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:17:28 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 72 processors 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 k-point group (pool) 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 52 52 14 2128 2128 305 Max 53 53 15 2134 2134 309 Sum 3793 3793 1039 153421 153421 22075 bravais-lattice index = 14 lattice parameter (alat) = 13.0844 a.u. unit-cell volume = 1583.9838 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 13.084443 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) K 9.00 39.09830 K( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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 [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 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' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 153421 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 544, 86) NL pseudopotentials 1.27 Mb ( 272, 306) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2129) G-vector shells 0.01 Mb ( 737) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 544, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.80 Mb ( 306, 2, 86) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 71.85036, renormalised to 72.00000 Starting wfc are 80 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 5.4 secs per-process dynamical memory: 65.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 24.4 secs total energy = -441.44890172 Ry Harris-Foulkes estimate = -441.87759516 Ry estimated scf accuracy < 0.56036594 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 33.7 secs total energy = -439.21306238 Ry Harris-Foulkes estimate = -442.88963056 Ry estimated scf accuracy < 24.08273017 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-04, avg # of iterations = 3.0 total cpu time spent up to now is 42.2 secs total energy = -441.75933331 Ry Harris-Foulkes estimate = -441.81247776 Ry estimated scf accuracy < 0.37952344 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 48.6 secs total energy = -441.75035683 Ry Harris-Foulkes estimate = -441.77074107 Ry estimated scf accuracy < 0.16545167 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 1.0 total cpu time spent up to now is 54.9 secs total energy = -441.73916524 Ry Harris-Foulkes estimate = -441.75344966 Ry estimated scf accuracy < 0.07753958 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.6 secs total energy = -441.73824538 Ry Harris-Foulkes estimate = -441.74249186 Ry estimated scf accuracy < 0.01555950 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 2.0 total cpu time spent up to now is 68.4 secs total energy = -441.73997790 Ry Harris-Foulkes estimate = -441.74001574 Ry estimated scf accuracy < 0.00012568 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 3.9 total cpu time spent up to now is 77.6 secs total energy = -441.74002124 Ry Harris-Foulkes estimate = -441.74003344 Ry estimated scf accuracy < 0.00003415 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 85.4 secs total energy = -441.74001404 Ry Harris-Foulkes estimate = -441.74003228 Ry estimated scf accuracy < 0.00005880 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-08, avg # of iterations = 2.0 total cpu time spent up to now is 92.3 secs total energy = -441.74002314 Ry Harris-Foulkes estimate = -441.74002360 Ry estimated scf accuracy < 0.00000112 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 99.4 secs total energy = -441.74002333 Ry Harris-Foulkes estimate = -441.74002334 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 108.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19195 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4906 -25.4906 -25.4880 -25.4880 -11.3903 -11.3903 -10.6624 -10.6624 -10.6559 -10.6559 -10.6559 -10.6559 -10.5394 -10.5394 -10.5394 -10.5394 -9.1747 -9.1747 -9.1503 -9.1503 -8.9111 -8.9111 -8.9111 -8.9111 -8.8848 -8.8848 -8.8848 -8.8848 -1.2856 -1.2856 -0.2609 -0.2609 -0.2609 -0.2609 -0.2210 -0.2210 -0.0905 -0.0905 -0.0905 -0.0905 -0.0610 -0.0610 0.2871 0.2871 0.2871 0.2871 1.5838 1.5838 1.5838 1.5838 1.6439 1.6439 2.0609 2.0609 2.1968 2.1968 2.1968 2.1968 2.3969 2.3969 2.4661 2.4661 2.4661 2.4661 4.5485 4.5485 4.5485 4.5485 4.5810 4.5810 6.8961 6.8961 6.8961 6.8961 8.0350 8.0350 9.1868 9.1868 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 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 0.3062 ( 19170 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4902 -25.4902 -25.4883 -25.4883 -11.3371 -11.3371 -10.7575 -10.7575 -10.6498 -10.6498 -10.6461 -10.6461 -10.5622 -10.5622 -10.5605 -10.5605 -9.1554 -9.1554 -9.1402 -9.1402 -8.8992 -8.8992 -8.8842 -8.8842 -8.8797 -8.8797 -8.8706 -8.8706 -1.0698 -1.0698 -0.2492 -0.2492 -0.1877 -0.1877 -0.1504 -0.1504 -0.1315 -0.1315 -0.0430 -0.0430 -0.0409 -0.0409 0.3920 0.3920 0.3997 0.3997 1.3643 1.3643 1.3880 1.3880 1.6227 1.6227 1.7007 1.7007 2.0715 2.0715 2.1455 2.1455 2.2085 2.2085 2.2648 2.2648 2.3309 2.3309 4.6118 4.6118 4.6475 4.6475 4.6739 4.6739 6.7725 6.7725 6.7749 6.7749 8.6206 8.6206 9.5976 9.5976 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 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 0.0000-0.6124 ( 19182 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4892 -25.4892 -25.4892 -25.4892 -11.2609 -11.2609 -10.8773 -10.8773 -10.6271 -10.6271 -10.6262 -10.6262 -10.5970 -10.5970 -10.5915 -10.5915 -9.1366 -9.1366 -9.1315 -9.1315 -8.8837 -8.8837 -8.8784 -8.8784 -8.8589 -8.8589 -8.8557 -8.8557 -0.8241 -0.8241 -0.3378 -0.3378 -0.1709 -0.1709 -0.1214 -0.1214 0.0133 0.0133 0.1519 0.1519 0.1605 0.1605 0.4299 0.4299 0.4696 0.4696 0.9891 0.9891 1.1397 1.1397 1.1420 1.1420 1.8543 1.8543 1.9671 1.9671 2.0220 2.0220 2.0573 2.0573 2.1293 2.1293 2.1451 2.1451 4.6514 4.6514 4.7275 4.7275 4.7523 4.7523 6.6705 6.6705 6.6746 6.6746 9.6175 9.6175 9.7342 9.7342 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 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 0.2887-0.1021 ( 19170 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4902 -25.4902 -25.4883 -25.4883 -11.3371 -11.3371 -10.7575 -10.7575 -10.6498 -10.6498 -10.6461 -10.6461 -10.5622 -10.5622 -10.5605 -10.5605 -9.1554 -9.1554 -9.1402 -9.1402 -8.8992 -8.8992 -8.8842 -8.8842 -8.8797 -8.8797 -8.8706 -8.8706 -1.0698 -1.0698 -0.2492 -0.2492 -0.1877 -0.1877 -0.1504 -0.1504 -0.1315 -0.1315 -0.0430 -0.0430 -0.0409 -0.0409 0.3920 0.3920 0.3997 0.3997 1.3643 1.3643 1.3880 1.3880 1.6227 1.6227 1.7007 1.7007 2.0715 2.0715 2.1455 2.1455 2.2085 2.2085 2.2648 2.2648 2.3309 2.3309 4.6118 4.6118 4.6475 4.6475 4.6739 4.6739 6.7725 6.7725 6.7749 6.7749 8.6206 8.6206 9.5977 9.5977 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 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 0.2887 0.2041 ( 19118 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4901 -25.4901 -25.4884 -25.4884 -11.3230 -11.3230 -10.7097 -10.7097 -10.6840 -10.6840 -10.6817 -10.6817 -10.6034 -10.6034 -10.5343 -10.5343 -9.1483 -9.1483 -9.1379 -9.1379 -8.8890 -8.8890 -8.8820 -8.8820 -8.8816 -8.8816 -8.8619 -8.8619 -1.0015 -1.0015 -0.3360 -0.3360 -0.2805 -0.2805 -0.0558 -0.0558 -0.0441 -0.0441 0.0563 0.0563 0.0716 0.0716 0.2835 0.2835 0.4435 0.4435 1.3933 1.3933 1.4270 1.4270 1.4849 1.4849 1.6392 1.6392 1.9702 1.9702 2.0461 2.0461 2.0703 2.0703 2.1237 2.1237 2.4347 2.4347 4.5454 4.5454 4.7349 4.7349 4.7609 4.7609 6.5351 6.5351 6.8941 6.8941 8.8051 8.8051 9.8027 9.8027 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 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 0.2887-0.7144 ( 19144 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4895 -25.4895 -25.4889 -25.4889 -11.2496 -11.2496 -10.8421 -10.8421 -10.6785 -10.6785 -10.6632 -10.6632 -10.6182 -10.6182 -10.5501 -10.5501 -9.1306 -9.1306 -9.1283 -9.1283 -8.8771 -8.8771 -8.8741 -8.8741 -8.8576 -8.8576 -8.8498 -8.8498 -0.7261 -0.7261 -0.3859 -0.3859 -0.2428 -0.2428 -0.0171 -0.0171 0.1009 0.1009 0.1358 0.1358 0.2090 0.2090 0.4047 0.4047 0.4462 0.4462 1.0966 1.0966 1.1403 1.1403 1.4212 1.4212 1.5689 1.5689 1.7479 1.7479 1.8292 1.8292 1.8955 1.8955 2.0118 2.0118 2.2756 2.2756 4.6283 4.6283 4.8061 4.8061 4.8404 4.8404 6.4187 6.4187 6.7787 6.7787 9.7534 9.7534 10.2846 10.2846 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 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 0.2887-0.4082 ( 19151 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4897 -25.4897 -25.4888 -25.4888 -11.2707 -11.2707 -10.8334 -10.8334 -10.6892 -10.6892 -10.6327 -10.6327 -10.5879 -10.5879 -10.5659 -10.5659 -9.1373 -9.1373 -9.1306 -9.1306 -8.8831 -8.8831 -8.8738 -8.8738 -8.8622 -8.8622 -8.8583 -8.8583 -0.7950 -0.7950 -0.3948 -0.3948 -0.1602 -0.1602 -0.0817 -0.0817 0.0002 0.0002 0.0746 0.0746 0.1604 0.1604 0.2873 0.2873 0.5212 0.5212 1.0999 1.0999 1.3446 1.3446 1.4699 1.4699 1.5938 1.5938 1.7377 1.7377 2.0090 2.0090 2.0583 2.0583 2.0777 2.0777 2.1710 2.1710 4.7011 4.7011 4.7203 4.7203 4.7677 4.7677 6.6279 6.6279 6.6660 6.6660 9.4046 9.4046 10.1030 10.1030 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 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 = 0.0000-0.5774 0.2041 ( 19182 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4892 -25.4892 -25.4892 -25.4892 -11.2609 -11.2609 -10.8773 -10.8773 -10.6271 -10.6271 -10.6262 -10.6262 -10.5970 -10.5970 -10.5915 -10.5915 -9.1366 -9.1366 -9.1315 -9.1315 -8.8837 -8.8837 -8.8784 -8.8784 -8.8589 -8.8589 -8.8557 -8.8557 -0.8241 -0.8241 -0.3378 -0.3378 -0.1709 -0.1709 -0.1214 -0.1214 0.0133 0.0133 0.1519 0.1519 0.1605 0.1605 0.4299 0.4299 0.4696 0.4696 0.9891 0.9891 1.1397 1.1397 1.1420 1.1420 1.8543 1.8543 1.9671 1.9671 2.0220 2.0220 2.0573 2.0573 2.1293 2.1293 2.1451 2.1451 4.6514 4.6514 4.7275 4.7275 4.7523 4.7523 6.6705 6.6705 6.6746 6.6746 9.6175 9.6175 9.7342 9.7342 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 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 = 0.0000-0.5774 0.5103 ( 19144 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4895 -25.4895 -25.4889 -25.4889 -11.2496 -11.2496 -10.8421 -10.8421 -10.6785 -10.6785 -10.6632 -10.6632 -10.6182 -10.6182 -10.5501 -10.5501 -9.1306 -9.1306 -9.1283 -9.1283 -8.8771 -8.8771 -8.8741 -8.8741 -8.8576 -8.8576 -8.8498 -8.8498 -0.7261 -0.7261 -0.3859 -0.3859 -0.2428 -0.2428 -0.0171 -0.0171 0.1009 0.1009 0.1358 0.1358 0.2090 0.2090 0.4047 0.4047 0.4462 0.4462 1.0966 1.0966 1.1403 1.1403 1.4212 1.4212 1.5689 1.5689 1.7479 1.7479 1.8292 1.8292 1.8955 1.8955 2.0118 2.0118 2.2756 2.2756 4.6283 4.6283 4.8061 4.8061 4.8404 4.8404 6.4187 6.4187 6.7787 6.7787 9.7534 9.7534 10.2846 10.2846 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 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 = 0.0000-0.5774-0.4082 ( 19166 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4897 -25.4897 -25.4888 -25.4888 -11.2408 -11.2408 -10.7566 -10.7566 -10.7075 -10.7075 -10.7065 -10.7065 -10.6837 -10.6837 -10.5292 -10.5292 -9.1277 -9.1277 -9.1227 -9.1227 -8.8791 -8.8791 -8.8663 -8.8663 -8.8536 -8.8536 -8.8400 -8.8400 -0.7467 -0.7467 -0.4206 -0.4206 -0.1967 -0.1967 0.1587 0.1587 0.2080 0.2080 0.2711 0.2711 0.2909 0.2909 0.3279 0.3279 0.4857 0.4857 1.0360 1.0360 1.1790 1.1790 1.2286 1.2286 1.3493 1.3493 1.5744 1.5744 1.6170 1.6170 1.9015 1.9015 1.9876 1.9876 2.4223 2.4223 4.5353 4.5353 4.8994 4.8994 4.9276 4.9276 6.1849 6.1849 6.8921 6.8921 10.0786 10.0786 10.2161 10.2161 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 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 = 0.2500-0.7217 0.1021 ( 19144 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4895 -25.4895 -25.4889 -25.4889 -11.2496 -11.2496 -10.8421 -10.8421 -10.6785 -10.6785 -10.6632 -10.6632 -10.6182 -10.6182 -10.5501 -10.5501 -9.1306 -9.1306 -9.1283 -9.1283 -8.8771 -8.8771 -8.8741 -8.8741 -8.8576 -8.8576 -8.8498 -8.8498 -0.7261 -0.7261 -0.3859 -0.3859 -0.2428 -0.2428 -0.0171 -0.0171 0.1009 0.1009 0.1358 0.1358 0.2090 0.2090 0.4047 0.4047 0.4462 0.4462 1.0966 1.0966 1.1403 1.1403 1.4212 1.4212 1.5689 1.5689 1.7479 1.7479 1.8292 1.8292 1.8955 1.8955 2.0118 2.0118 2.2756 2.2756 4.6283 4.6283 4.8061 4.8061 4.8404 4.8404 6.4187 6.4187 6.7787 6.7787 9.7534 9.7534 10.2846 10.2846 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 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 = 0.2500-0.7217 0.4082 ( 19151 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4897 -25.4897 -25.4888 -25.4888 -11.2707 -11.2707 -10.8334 -10.8334 -10.6892 -10.6892 -10.6327 -10.6327 -10.5879 -10.5879 -10.5659 -10.5659 -9.1373 -9.1373 -9.1306 -9.1306 -8.8831 -8.8831 -8.8738 -8.8738 -8.8622 -8.8622 -8.8583 -8.8583 -0.7950 -0.7950 -0.3948 -0.3948 -0.1602 -0.1602 -0.0817 -0.0817 0.0002 0.0002 0.0746 0.0746 0.1604 0.1604 0.2873 0.2873 0.5212 0.5212 1.0999 1.0999 1.3446 1.3446 1.4699 1.4699 1.5938 1.5938 1.7377 1.7377 2.0090 2.0090 2.0583 2.0583 2.0777 2.0777 2.1710 2.1710 4.7011 4.7011 4.7203 4.7203 4.7677 4.7677 6.6279 6.6279 6.6660 6.6660 9.4046 9.4046 10.1030 10.1030 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 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 = 0.2500-0.7217-0.2041 ( 19112 PWs) bands (ev): -54.6218 -54.6218 -31.2434 -31.2434 -30.5847 -30.5847 -30.5847 -30.5847 -25.4892 -25.4892 -25.4892 -25.4892 -11.2234 -11.2234 -10.8572 -10.8572 -10.6976 -10.6976 -10.6934 -10.6934 -10.5877 -10.5877 -10.5638 -10.5638 -9.1259 -9.1259 -9.1240 -9.1240 -8.8717 -8.8717 -8.8713 -8.8713 -8.8509 -8.8509 -8.8468 -8.8468 -0.5471 -0.5471 -0.4786 -0.4786 -0.1561 -0.1561 -0.1299 -0.1299 0.0928 0.0928 0.3052 0.3052 0.3175 0.3175 0.3179 0.3179 0.4166 0.4166 1.1540 1.1540 1.1865 1.1865 1.3928 1.3928 1.5592 1.5592 1.5939 1.5939 1.6121 1.6121 1.7813 1.7813 2.0918 2.0918 2.1190 2.1190 4.7206 4.7206 4.7414 4.7414 4.9149 4.9149 6.3658 6.3658 6.7341 6.7341 10.5389 10.5389 10.5433 10.5433 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 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 3.4372 ev ! total energy = -441.74002334 Ry Harris-Foulkes estimate = -441.74002334 Ry estimated scf accuracy < 9.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -172.35470882 Ry hartree contribution = 108.92526017 Ry xc contribution = -101.93230654 Ry ewald contribution = -276.37826814 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file K2TiCl6.save init_run : 2.58s CPU 2.73s WALL ( 1 calls) electrons : 101.92s CPU 103.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.30s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 85.19s CPU 86.14s WALL ( 13 calls) sum_band : 15.02s CPU 15.13s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.12s WALL ( 13 calls) newd : 1.58s CPU 1.62s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.28s WALL ( 351 calls) cegterg : 81.07s CPU 81.89s WALL ( 169 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.53s WALL ( 169 calls) addusdens : 0.73s CPU 0.74s WALL ( 13 calls) Called by *egterg: h_psi : 64.64s CPU 65.43s WALL ( 598 calls) s_psi : 3.02s CPU 3.06s WALL ( 598 calls) g_psi : 0.08s CPU 0.08s WALL ( 416 calls) cdiaghg : 8.37s CPU 8.42s WALL ( 572 calls) cegterg:over : 2.37s CPU 2.38s WALL ( 416 calls) cegterg:upda : 1.73s CPU 1.75s WALL ( 416 calls) cegterg:last : 0.89s CPU 0.87s WALL ( 180 calls) cdiaghg:chol : 0.40s CPU 0.39s WALL ( 572 calls) cdiaghg:inve : 0.22s CPU 0.24s WALL ( 572 calls) cdiaghg:para : 0.54s CPU 0.51s WALL ( 1144 calls) Called by h_psi: h_psi:vloc : 57.76s CPU 58.52s WALL ( 598 calls) h_psi:vnl : 6.74s CPU 6.78s WALL ( 598 calls) add_vuspsi : 3.55s CPU 3.54s WALL ( 598 calls) General routines calbec : 4.38s CPU 4.46s WALL ( 767 calls) fft : 0.23s CPU 0.21s WALL ( 249 calls) fftw : 65.94s CPU 66.82s WALL ( 178872 calls) Parallel routines fft_scatter : 29.44s CPU 29.90s WALL ( 179121 calls) PWSCF : 1m49.86s CPU 1m53.31s WALL This run was terminated on: 8:19:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=