Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:58:22 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 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 44 30 8 1156 670 103 Max 45 31 9 1158 681 109 Sum 1585 1111 313 41655 24309 3839 bravais-lattice index = 14 lattice parameter (alat) = 9.3537 a.u. unit-cell volume = 578.6696 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 9.353666 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Cl 7.00 35.45300 Cl( 1.00) Sr 10.00 87.62000 Sr( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 41655 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 24309 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 180, 32) NL pseudopotentials 0.14 Mb ( 90, 102) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1157) G-vector shells 0.00 Mb ( 340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 180, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.61 Mb ( 5000, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 23.99239, renormalised to 24.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 32.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.4 total cpu time spent up to now is 8.7 secs total energy = -139.94066294 Ry Harris-Foulkes estimate = -139.98587353 Ry estimated scf accuracy < 0.08587559 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.1 secs total energy = -139.96191971 Ry Harris-Foulkes estimate = -139.97271654 Ry estimated scf accuracy < 0.02084403 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 3.2 total cpu time spent up to now is 13.4 secs total energy = -139.96689924 Ry Harris-Foulkes estimate = -139.96657359 Ry estimated scf accuracy < 0.00053980 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 6.2 total cpu time spent up to now is 16.4 secs total energy = -139.96700006 Ry Harris-Foulkes estimate = -139.96700080 Ry estimated scf accuracy < 0.00000924 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 2.8 total cpu time spent up to now is 18.8 secs total energy = -139.96700356 Ry Harris-Foulkes estimate = -139.96700490 Ry estimated scf accuracy < 0.00000254 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.8 secs total energy = -139.96700383 Ry Harris-Foulkes estimate = -139.96700390 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 23.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -29.8024 -29.8024 -12.5809 -12.5809 -11.4341 -11.4341 -11.4341 -11.4341 -10.2240 -10.2240 -9.3960 -9.3960 0.8972 0.8972 0.9909 0.9909 0.9909 0.9909 2.6180 2.6180 2.7618 2.7618 2.7618 2.7618 8.3409 8.3409 9.1507 9.1507 9.1507 9.1507 11.9001 11.9002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3041 PWs) bands (ev): -29.8016 -29.8016 -12.6011 -12.6011 -11.5085 -11.5085 -11.4377 -11.4377 -10.0717 -10.0717 -9.4507 -9.4507 1.0128 1.0128 1.0915 1.0915 1.1538 1.1538 2.3809 2.3809 2.5481 2.5481 2.6155 2.6155 8.9282 8.9282 9.3501 9.3501 9.3575 9.3575 11.0253 11.0253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3028 PWs) bands (ev): -29.8001 -29.8001 -12.6414 -12.6414 -11.6141 -11.6141 -11.4450 -11.4450 -9.8623 -9.8623 -9.4994 -9.4994 1.2691 1.2691 1.3451 1.3451 1.4895 1.4895 1.8900 1.8900 2.2044 2.2044 2.2910 2.2910 9.6581 9.6581 9.6801 9.6801 9.8518 9.8518 11.0018 11.0018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6537 -11.6537 -11.4486 -11.4486 -9.8346 -9.8346 -9.4559 -9.4559 1.4601 1.4601 1.5463 1.5463 1.5908 1.5908 1.7418 1.7418 1.9697 1.9697 2.0633 2.0633 9.7507 9.7507 9.7723 9.7723 10.5371 10.5371 10.8722 10.8722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3041 PWs) bands (ev): -29.8016 -29.8016 -12.6011 -12.6011 -11.5085 -11.5085 -11.4377 -11.4377 -10.0717 -10.0717 -9.4507 -9.4507 1.0128 1.0128 1.0915 1.0915 1.1538 1.1538 2.3809 2.3809 2.5481 2.5481 2.6155 2.6155 8.9282 8.9282 9.3501 9.3501 9.3575 9.3575 11.0253 11.0253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3034 PWs) bands (ev): -29.8013 -29.8013 -12.6078 -12.6078 -11.5280 -11.5280 -11.4428 -11.4428 -10.0166 -10.0166 -9.4733 -9.4733 0.9702 0.9702 1.0298 1.0298 1.3984 1.3984 1.9568 1.9568 2.6839 2.6839 2.7726 2.7726 8.9772 8.9772 9.4033 9.4033 9.4042 9.4042 11.2950 11.2951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3038 PWs) bands (ev): -29.8001 -29.8001 -12.6405 -12.6405 -11.6091 -11.6091 -11.4599 -11.4599 -9.8070 -9.8070 -9.5431 -9.5431 1.0981 1.0981 1.1514 1.1514 1.3964 1.3964 1.8749 1.8749 2.5248 2.5248 2.6147 2.6147 9.2996 9.2996 9.7459 9.7459 9.8264 9.8264 11.0819 11.0819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3057 PWs) bands (ev): -29.7991 -29.7991 -12.6645 -12.6645 -11.6530 -11.6530 -11.4833 -11.4833 -9.7469 -9.7469 -9.4987 -9.4987 1.0694 1.0694 1.2502 1.2502 1.3876 1.3876 2.2003 2.2003 2.2651 2.2651 2.3687 2.3687 9.4054 9.4054 9.9322 9.9322 10.4004 10.4004 10.8835 10.8835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3059 PWs) bands (ev): -29.7993 -29.7993 -12.6579 -12.6579 -11.6386 -11.6386 -11.4835 -11.4835 -9.7509 -9.7509 -9.5198 -9.5198 0.9953 0.9953 1.4208 1.4208 1.6257 1.6257 1.8801 1.8801 1.9748 1.9748 2.6342 2.6342 9.4091 9.4091 9.8704 9.8704 10.2407 10.2407 10.9860 10.9861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3036 PWs) bands (ev): -29.8006 -29.8006 -12.6271 -12.6271 -11.5753 -11.5753 -11.4572 -11.4572 -9.8914 -9.8914 -9.5140 -9.5140 0.9824 0.9824 1.3125 1.3125 1.5147 1.5147 1.8815 1.8815 2.2012 2.2012 2.7504 2.7504 9.4374 9.4374 9.5335 9.5335 9.6119 9.6119 10.9908 10.9909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3028 PWs) bands (ev): -29.8001 -29.8001 -12.6414 -12.6414 -11.6141 -11.6141 -11.4450 -11.4450 -9.8623 -9.8623 -9.4994 -9.4994 1.2691 1.2691 1.3451 1.3451 1.4895 1.4895 1.8900 1.8900 2.2044 2.2044 2.2910 2.2910 9.6581 9.6581 9.6801 9.6801 9.8518 9.8518 11.0018 11.0018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3038 PWs) bands (ev): -29.8001 -29.8001 -12.6405 -12.6405 -11.6091 -11.6091 -11.4599 -11.4599 -9.8070 -9.8070 -9.5431 -9.5431 1.0981 1.0981 1.1514 1.1514 1.3964 1.3964 1.8749 1.8749 2.5248 2.5248 2.6147 2.6147 9.2996 9.2996 9.7459 9.7459 9.8264 9.8264 11.0819 11.0820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3058 PWs) bands (ev): -29.7993 -29.7993 -12.6614 -12.6614 -11.6582 -11.6582 -11.4603 -11.4603 -9.6471 -9.6471 -9.6200 -9.6200 0.8148 0.8148 1.0970 1.0970 1.1379 1.1379 2.4111 2.4111 2.6560 2.6560 2.7425 2.7425 8.8561 8.8561 10.0881 10.0881 10.4725 10.4725 10.8516 10.8516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3054 PWs) bands (ev): -29.7986 -29.7986 -12.6779 -12.6779 -11.6829 -11.6829 -11.4894 -11.4894 -9.6554 -9.6554 -9.5265 -9.5265 0.5455 0.5455 1.1599 1.1599 1.2464 1.2464 2.5073 2.5073 2.6118 2.6118 2.8249 2.8249 8.8606 8.8606 10.2949 10.2949 10.3697 10.3697 10.5918 10.5918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3050 PWs) bands (ev): -29.7986 -29.7986 -12.6735 -12.6735 -11.6622 -11.6622 -11.5218 -11.5218 -9.6451 -9.6451 -9.5307 -9.5307 0.6635 0.6635 1.1789 1.1789 1.4724 1.4724 2.1420 2.1420 2.4087 2.4087 2.8713 2.8713 9.1619 9.1619 10.2032 10.2032 10.2586 10.2586 10.6438 10.6438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3059 PWs) bands (ev): -29.7993 -29.7993 -12.6579 -12.6579 -11.6386 -11.6386 -11.4835 -11.4835 -9.7509 -9.7509 -9.5198 -9.5198 0.9953 0.9953 1.4208 1.4208 1.6257 1.6257 1.8801 1.8801 1.9748 1.9748 2.6342 2.6342 9.4091 9.4091 9.8704 9.8704 10.2407 10.2407 10.9860 10.9860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3040 PWs) bands (ev): -29.7993 -29.7993 -12.6612 -12.6612 -11.6537 -11.6537 -11.4486 -11.4486 -9.8346 -9.8346 -9.4559 -9.4559 1.4601 1.4601 1.5463 1.5463 1.5908 1.5908 1.7418 1.7418 1.9697 1.9697 2.0633 2.0633 9.7507 9.7507 9.7723 9.7723 10.5371 10.5371 10.8722 10.8722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3057 PWs) bands (ev): -29.7991 -29.7991 -12.6645 -12.6645 -11.6530 -11.6530 -11.4833 -11.4833 -9.7469 -9.7469 -9.4987 -9.4987 1.0694 1.0694 1.2502 1.2502 1.3876 1.3876 2.2003 2.2003 2.2651 2.2651 2.3687 2.3687 9.4054 9.4054 9.9322 9.9322 10.4004 10.4004 10.8835 10.8835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3054 PWs) bands (ev): -29.7986 -29.7986 -12.6779 -12.6779 -11.6829 -11.6829 -11.4894 -11.4894 -9.6554 -9.6554 -9.5265 -9.5265 0.5455 0.5455 1.1599 1.1599 1.2464 1.2464 2.5073 2.5073 2.6118 2.6118 2.8249 2.8249 8.8606 8.8606 10.2949 10.2949 10.3697 10.3697 10.5918 10.5918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3026 PWs) bands (ev): -29.7983 -29.7983 -12.6878 -12.6878 -11.7071 -11.7071 -11.4690 -11.4690 -9.6898 -9.6898 -9.4716 -9.4716 0.3340 0.3340 1.1790 1.1790 1.2113 1.2113 2.6136 2.6136 2.6963 2.6963 3.0461 3.0461 8.5546 8.5546 10.0651 10.0651 10.6520 10.6520 11.0115 11.0115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3038 PWs) bands (ev): -29.8001 -29.8001 -12.6405 -12.6405 -11.6091 -11.6091 -11.4599 -11.4599 -9.8070 -9.8070 -9.5431 -9.5431 1.0981 1.0981 1.1514 1.1514 1.3964 1.3964 1.8749 1.8749 2.5248 2.5248 2.6147 2.6147 9.2996 9.2996 9.7459 9.7459 9.8264 9.8264 11.0819 11.0825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3036 PWs) bands (ev): -29.8006 -29.8006 -12.6271 -12.6271 -11.5753 -11.5753 -11.4572 -11.4572 -9.8914 -9.8914 -9.5140 -9.5140 0.9824 0.9824 1.3125 1.3125 1.5147 1.5147 1.8815 1.8815 2.2012 2.2012 2.7504 2.7504 9.4374 9.4374 9.5335 9.5335 9.6119 9.6119 10.9909 10.9912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3051 PWs) bands (ev): -29.7991 -29.7991 -12.6637 -12.6637 -11.6500 -11.6500 -11.4949 -11.4949 -9.6545 -9.6545 -9.5808 -9.5808 0.9305 0.9305 0.9912 0.9912 1.4556 1.4556 2.1927 2.1927 2.3808 2.3808 2.7548 2.7548 9.1939 9.1939 9.9186 9.9186 10.3150 10.3150 10.7520 10.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3060 PWs) bands (ev): -29.7986 -29.7986 -12.6735 -12.6735 -11.6615 -11.6615 -11.5226 -11.5226 -9.6447 -9.6447 -9.5310 -9.5310 0.7720 0.7720 0.9345 0.9345 1.7614 1.7614 1.8828 1.8828 2.6487 2.6487 2.7359 2.7359 9.2882 9.2882 10.0131 10.0131 10.3508 10.3508 10.5086 10.5086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3057 PWs) bands (ev): -29.7991 -29.7991 -12.6645 -12.6645 -11.6530 -11.6530 -11.4833 -11.4833 -9.7469 -9.7469 -9.4987 -9.4987 1.0694 1.0694 1.2502 1.2502 1.3876 1.3876 2.2003 2.2003 2.2651 2.2651 2.3687 2.3687 9.4054 9.4054 9.9322 9.9322 10.4004 10.4004 10.8835 10.8835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3059 PWs) bands (ev): -29.7993 -29.7993 -12.6579 -12.6579 -11.6386 -11.6386 -11.4835 -11.4835 -9.7509 -9.7509 -9.5198 -9.5198 0.9953 0.9953 1.4208 1.4208 1.6257 1.6257 1.8801 1.8801 1.9748 1.9748 2.6342 2.6342 9.4091 9.4091 9.8704 9.8704 10.2407 10.2407 10.9860 10.9860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3051 PWs) bands (ev): -29.7991 -29.7991 -12.6637 -12.6637 -11.6500 -11.6500 -11.4949 -11.4949 -9.6545 -9.6545 -9.5808 -9.5808 0.9305 0.9305 0.9912 0.9912 1.4556 1.4556 2.1927 2.1927 2.3808 2.3808 2.7548 2.7548 9.1939 9.1939 9.9186 9.9186 10.3150 10.3150 10.7520 10.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3054 PWs) bands (ev): -29.7986 -29.7986 -12.6779 -12.6779 -11.6829 -11.6829 -11.4894 -11.4894 -9.6554 -9.6554 -9.5265 -9.5265 0.5455 0.5455 1.1599 1.1599 1.2464 1.2464 2.5073 2.5073 2.6118 2.6118 2.8249 2.8249 8.8606 8.8606 10.2949 10.2949 10.3697 10.3697 10.5918 10.5918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3064 PWs) bands (ev): -29.7983 -29.7983 -12.6811 -12.6811 -11.6818 -11.6818 -11.5154 -11.5154 -9.6364 -9.6364 -9.5111 -9.5111 0.5044 0.5044 0.9788 0.9788 1.5109 1.5109 2.2286 2.2286 2.7166 2.7166 2.9777 2.9777 9.0105 9.0105 10.1281 10.1281 10.2988 10.2988 10.4494 10.4494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3060 PWs) bands (ev): -29.7986 -29.7986 -12.6735 -12.6735 -11.6615 -11.6615 -11.5226 -11.5226 -9.6447 -9.6447 -9.5310 -9.5310 0.7720 0.7720 0.9345 0.9345 1.7614 1.7614 1.8828 1.8828 2.6487 2.6487 2.7359 2.7359 9.2882 9.2882 10.0131 10.0131 10.3508 10.3508 10.5086 10.5086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3050 PWs) bands (ev): -29.7986 -29.7986 -12.6735 -12.6735 -11.6622 -11.6622 -11.5218 -11.5218 -9.6451 -9.6451 -9.5307 -9.5307 0.6635 0.6635 1.1789 1.1789 1.4724 1.4724 2.1420 2.1420 2.4087 2.4087 2.8713 2.8713 9.1619 9.1619 10.2032 10.2032 10.2586 10.2586 10.6438 10.6438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3060 PWs) bands (ev): -29.7986 -29.7986 -12.6735 -12.6735 -11.6615 -11.6615 -11.5226 -11.5226 -9.6447 -9.6447 -9.5310 -9.5310 0.7720 0.7720 0.9345 0.9345 1.7614 1.7614 1.8828 1.8828 2.6487 2.6487 2.7359 2.7359 9.2882 9.2882 10.0131 10.0131 10.3508 10.3508 10.5086 10.5086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7078 ev ! total energy = -139.96700387 Ry Harris-Foulkes estimate = -139.96700387 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -29.65181195 Ry hartree contribution = 23.56483148 Ry xc contribution = -40.20517376 Ry ewald contribution = -93.67484963 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file SrCl2.save init_run : 0.96s CPU 1.21s WALL ( 1 calls) electrons : 18.86s CPU 19.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.70s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.48s CPU 16.28s WALL ( 8 calls) sum_band : 2.88s CPU 2.92s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 0.42s CPU 0.42s WALL ( 8 calls) mix_rho : 0.01s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 544 calls) cegterg : 14.87s CPU 15.07s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.77s WALL ( 256 calls) addusdens : 0.22s CPU 0.23s WALL ( 8 calls) Called by *egterg: h_psi : 10.26s CPU 10.48s WALL ( 1277 calls) s_psi : 0.38s CPU 0.38s WALL ( 1277 calls) g_psi : 0.02s CPU 0.02s WALL ( 989 calls) cdiaghg : 3.88s CPU 3.87s WALL ( 1213 calls) cegterg:over : 0.28s CPU 0.28s WALL ( 989 calls) cegterg:upda : 0.23s CPU 0.23s WALL ( 989 calls) cegterg:last : 0.12s CPU 0.09s WALL ( 256 calls) cdiaghg:chol : 0.26s CPU 0.22s WALL ( 1213 calls) cdiaghg:inve : 0.07s CPU 0.08s WALL ( 1213 calls) cdiaghg:para : 0.23s CPU 0.24s WALL ( 2426 calls) Called by h_psi: h_psi:vloc : 9.28s CPU 9.57s WALL ( 1277 calls) h_psi:vnl : 0.98s CPU 0.89s WALL ( 1277 calls) add_vuspsi : 0.48s CPU 0.48s WALL ( 1277 calls) General routines calbec : 0.62s CPU 0.53s WALL ( 1533 calls) fft : 0.06s CPU 0.06s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 10.17s CPU 10.62s WALL ( 110900 calls) interpolate : 0.03s CPU 0.03s WALL ( 64 calls) Parallel routines fft_scatter : 3.23s CPU 3.42s WALL ( 111206 calls) PWSCF : 22.23s CPU 24.67s WALL This run was terminated on: 16:58:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=