Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:56:24 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 65 47 13 2445 1492 221 Max 66 48 14 2448 1509 224 Sum 4693 3403 955 176133 108005 15943 bravais-lattice index = 14 lattice parameter (alat) = 16.0173 a.u. unit-cell volume = 2403.3037 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 16.017317 celldm(2)= 1.000000 celldm(3)= 0.675319 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 0.675319 ) 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 1.480783 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3376593 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3376593 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3376593 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3376593 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3376593 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3376593 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3376593 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3376593 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3376593 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3376593 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3376593 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3376593 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 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 0.3701957), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7403913), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3701957), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7403913), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3701957), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7403913), 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: 176133 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 108005 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 380, 206) NL pseudopotentials 1.77 Mb ( 190, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2447) G-vector shells 0.01 Mb ( 1256) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.78 Mb ( 380, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 3.85 Mb ( 612, 2, 206) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 171.97791, renormalised to 172.00000 Starting wfc are 284 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 78.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 4.0 total cpu time spent up to now is 30.6 secs total energy = -1616.99803318 Ry Harris-Foulkes estimate = -1617.36551449 Ry estimated scf accuracy < 0.56478642 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 5.3 total cpu time spent up to now is 49.1 secs total energy = -1616.59899807 Ry Harris-Foulkes estimate = -1617.64978503 Ry estimated scf accuracy < 3.52328325 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 4.8 total cpu time spent up to now is 66.3 secs total energy = -1617.06269320 Ry Harris-Foulkes estimate = -1617.34606885 Ry estimated scf accuracy < 1.34267851 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 3.1 total cpu time spent up to now is 78.0 secs total energy = -1617.20647192 Ry Harris-Foulkes estimate = -1617.21853278 Ry estimated scf accuracy < 0.03623301 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-05, avg # of iterations = 4.6 total cpu time spent up to now is 92.3 secs total energy = -1617.21200339 Ry Harris-Foulkes estimate = -1617.21546922 Ry estimated scf accuracy < 0.01250117 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-06, avg # of iterations = 3.4 total cpu time spent up to now is 104.0 secs total energy = -1617.21377524 Ry Harris-Foulkes estimate = -1617.21409266 Ry estimated scf accuracy < 0.00109769 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-07, avg # of iterations = 5.9 total cpu time spent up to now is 118.1 secs total energy = -1617.21392963 Ry Harris-Foulkes estimate = -1617.21396291 Ry estimated scf accuracy < 0.00014604 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-08, avg # of iterations = 3.2 total cpu time spent up to now is 129.2 secs total energy = -1617.21394094 Ry Harris-Foulkes estimate = -1617.21394566 Ry estimated scf accuracy < 0.00002176 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 140.7 secs total energy = -1617.21394493 Ry Harris-Foulkes estimate = -1617.21394498 Ry estimated scf accuracy < 0.00000085 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-10, avg # of iterations = 3.8 total cpu time spent up to now is 154.1 secs total energy = -1617.21394536 Ry Harris-Foulkes estimate = -1617.21394526 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 4.0 total cpu time spent up to now is 168.6 secs total energy = -1617.21394544 Ry Harris-Foulkes estimate = -1617.21394541 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-12, avg # of iterations = 3.2 total cpu time spent up to now is 183.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13469 PWs) bands (ev): -47.8474 -47.8474 -47.8451 -47.8451 -47.8451 -47.8451 -47.8425 -47.8425 -47.8425 -47.8425 -47.8416 -47.8416 -47.4694 -47.4694 -47.4692 -47.4692 -47.3955 -47.3955 -47.3953 -47.3953 -22.1924 -22.1924 -22.1885 -22.1885 -22.1882 -22.1882 -22.1767 -22.1767 -22.1753 -22.1753 -22.1655 -22.1655 -21.9046 -21.9046 -21.9033 -21.9033 -21.7344 -21.7344 -21.7290 -21.7290 -14.5578 -14.5578 -14.5575 -14.5575 -14.5525 -14.5525 -14.5326 -14.5326 -14.5222 -14.5222 -14.5057 -14.5057 -14.5009 -14.5009 -14.4810 -14.4810 -14.4781 -14.4781 -14.4651 -14.4651 -14.4503 -14.4503 -14.4445 -14.4445 -14.4341 -14.4341 -14.4102 -14.4102 -14.2423 -14.2423 -14.2164 -14.2164 -14.0896 -14.0896 -14.0891 -14.0891 -13.6995 -13.6995 -13.6970 -13.6970 2.0678 2.0678 3.4514 3.4514 3.4698 3.4698 4.4005 4.4005 4.4216 4.4216 4.7356 4.7356 7.5318 7.5318 8.3828 8.3828 8.4527 8.4527 8.8631 8.8631 8.9404 8.9404 9.3262 9.3262 9.4550 9.4550 9.5762 9.5762 9.7552 9.7552 9.7678 9.7678 9.9029 9.9029 10.0114 10.0114 10.5472 10.5472 10.6820 10.6820 10.7363 10.7363 10.7425 10.7425 10.8436 10.8436 10.8851 10.8851 11.1746 11.1746 11.2644 11.2644 11.3674 11.3674 11.3749 11.3749 11.4302 11.4302 11.4944 11.4944 11.5719 11.5719 11.6545 11.6545 11.7739 11.7739 11.8148 11.8148 11.9433 11.9433 12.0354 12.0354 12.6421 12.6421 12.7245 12.7245 12.7719 12.7719 12.8075 12.8075 13.1697 13.1697 13.3222 13.3222 13.3685 13.3685 13.6832 13.6832 13.7405 13.7405 13.8441 13.8441 13.8462 13.8462 14.1060 14.1060 14.3475 14.3475 14.6256 14.6256 15.9045 15.9045 16.0686 16.0686 16.2430 16.2430 16.2849 16.2849 16.2963 16.2963 16.3319 16.3319 16.3913 16.3913 16.3947 16.3947 16.4325 16.4325 16.4603 16.4603 16.4691 16.4691 16.7182 16.7182 16.8251 16.8251 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 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 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 0.3702 ( 13500 PWs) bands (ev): -47.8466 -47.8466 -47.8447 -47.8447 -47.8447 -47.8447 -47.8429 -47.8429 -47.8429 -47.8429 -47.8424 -47.8424 -47.4586 -47.4586 -47.4585 -47.4585 -47.4064 -47.4064 -47.4063 -47.4063 -22.1887 -22.1887 -22.1866 -22.1866 -22.1866 -22.1866 -22.1786 -22.1786 -22.1775 -22.1775 -22.1695 -22.1695 -21.8775 -21.8775 -21.8756 -21.8756 -21.7573 -21.7573 -21.7524 -21.7524 -14.5611 -14.5611 -14.5349 -14.5349 -14.5338 -14.5338 -14.5292 -14.5292 -14.5147 -14.5147 -14.5140 -14.5140 -14.5035 -14.5035 -14.4661 -14.4661 -14.4596 -14.4595 -14.4510 -14.4510 -14.4467 -14.4467 -14.4198 -14.4198 -14.3790 -14.3790 -14.3645 -14.3645 -14.2232 -14.2232 -14.2017 -14.2017 -14.1152 -14.1152 -14.1093 -14.1093 -13.8296 -13.8296 -13.8259 -13.8259 2.3733 2.3733 3.6367 3.6367 3.6526 3.6526 4.2034 4.2034 4.3634 4.3634 4.3795 4.3795 7.9163 7.9163 8.2653 8.2653 8.2950 8.2950 8.6553 8.6553 8.9269 8.9269 9.1025 9.1025 9.1578 9.1578 9.8640 9.8640 10.0135 10.0135 10.1603 10.1603 10.2350 10.2350 10.3018 10.3018 10.3867 10.3867 10.4175 10.4175 10.6276 10.6276 10.6947 10.6947 10.7009 10.7009 10.7723 10.7723 10.9066 10.9066 10.9407 10.9407 10.9411 10.9411 11.0980 11.0980 11.2157 11.2157 11.4074 11.4074 11.6451 11.6451 11.7430 11.7430 11.7873 11.7873 11.8987 11.8987 11.9970 11.9970 12.4931 12.4931 12.7992 12.7992 12.8899 12.8899 13.0214 13.0214 13.1398 13.1398 13.1895 13.1895 13.3833 13.3833 13.6064 13.6064 13.8607 13.8607 13.9314 13.9314 13.9607 13.9607 14.1291 14.1291 14.2267 14.2267 14.7736 14.7736 15.0336 15.0336 15.8033 15.8033 15.8978 15.8978 15.9405 15.9405 16.0201 16.0201 16.1417 16.1417 16.1417 16.1417 16.1696 16.1696 16.3375 16.3375 16.3694 16.3694 16.4519 16.4519 16.6151 16.6151 16.7769 16.7769 16.8455 16.8455 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.1366 0.1366 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 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 0.0000-0.7404 ( 13572 PWs) bands (ev): -47.8445 -47.8445 -47.8445 -47.8445 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -22.1828 -22.1828 -22.1828 -22.1828 -22.1823 -22.1823 -22.1823 -22.1823 -22.1792 -22.1792 -22.1792 -22.1792 -21.8156 -21.8156 -21.8156 -21.8156 -21.8118 -21.8118 -21.8118 -21.8118 -14.5492 -14.5492 -14.5492 -14.5492 -14.5345 -14.5345 -14.5345 -14.5345 -14.5129 -14.5129 -14.5129 -14.5129 -14.4699 -14.4699 -14.4699 -14.4699 -14.4553 -14.4553 -14.4553 -14.4553 -14.4299 -14.4299 -14.4299 -14.4299 -14.1744 -14.1744 -14.1744 -14.1744 -14.1564 -14.1564 -14.1564 -14.1564 -14.1229 -14.1229 -14.1229 -14.1229 -14.1148 -14.1148 -14.1148 -14.1148 3.1914 3.1914 3.1914 3.1914 4.0706 4.0706 4.0706 4.0706 4.0735 4.0735 4.0735 4.0735 8.3709 8.3709 8.3709 8.3709 8.3991 8.3991 8.3991 8.3991 8.9187 8.9187 8.9187 8.9187 9.3830 9.3830 9.3830 9.3830 10.0324 10.0324 10.0324 10.0324 10.2237 10.2237 10.2237 10.2237 10.3214 10.3214 10.3214 10.3214 10.6685 10.6685 10.6685 10.6685 10.6754 10.6754 10.6754 10.6754 10.8256 10.8256 10.8256 10.8256 10.8798 10.8798 10.8798 10.8798 10.9098 10.9098 10.9098 10.9098 12.1410 12.1410 12.1410 12.1410 12.1951 12.1951 12.1951 12.1951 12.2248 12.2248 12.2248 12.2248 12.8064 12.8064 12.8064 12.8064 12.9403 12.9403 12.9403 12.9403 13.9652 13.9652 13.9652 13.9652 14.1144 14.1144 14.1144 14.1144 14.1616 14.1616 14.1616 14.1616 14.2383 14.2383 14.2383 14.2383 15.6635 15.6635 15.6635 15.6635 15.7648 15.7648 15.7648 15.7648 15.7930 15.7930 15.7930 15.7930 16.0841 16.0841 16.0841 16.0841 16.3208 16.3208 16.3208 16.3208 16.3241 16.3241 16.3243 16.3243 16.4091 16.4091 16.4091 16.4091 16.4404 16.4404 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9984 0.9984 0.9499 0.9499 0.9499 0.9499 0.0631 0.0631 0.0631 0.0631 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 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 ( 13476 PWs) bands (ev): -47.8473 -47.8473 -47.8452 -47.8452 -47.8451 -47.8451 -47.8425 -47.8425 -47.8424 -47.8424 -47.8416 -47.8416 -47.4693 -47.4693 -47.4692 -47.4692 -47.3955 -47.3955 -47.3954 -47.3954 -22.1922 -22.1922 -22.1891 -22.1891 -22.1890 -22.1890 -22.1770 -22.1770 -22.1752 -22.1752 -22.1641 -22.1641 -21.9044 -21.9044 -21.9035 -21.9035 -21.7334 -21.7334 -21.7302 -21.7302 -14.5698 -14.5698 -14.5639 -14.5639 -14.5552 -14.5552 -14.5390 -14.5390 -14.5162 -14.5162 -14.5035 -14.5035 -14.4864 -14.4864 -14.4781 -14.4781 -14.4730 -14.4730 -14.4636 -14.4636 -14.4490 -14.4490 -14.4411 -14.4411 -14.4322 -14.4322 -14.4138 -14.4138 -14.2388 -14.2388 -14.2263 -14.2263 -14.0901 -14.0901 -14.0897 -14.0897 -13.6992 -13.6992 -13.6976 -13.6976 2.3508 2.3508 3.0915 3.0915 3.3783 3.3783 4.2972 4.2972 4.4864 4.4864 4.7768 4.7768 7.7256 7.7256 8.1761 8.1761 8.6046 8.6046 8.9671 8.9671 9.2191 9.2191 9.5249 9.5249 9.5821 9.5821 9.6692 9.6692 9.7932 9.7932 9.8433 9.8433 9.9763 9.9763 10.1151 10.1151 10.2726 10.2726 10.4814 10.4814 10.5651 10.5651 10.6633 10.6633 10.7136 10.7136 10.7892 10.7892 10.8696 10.8696 10.9376 10.9376 11.1847 11.1847 11.2320 11.2320 11.3184 11.3184 11.4247 11.4247 11.5482 11.5482 11.6863 11.6863 11.8626 11.8626 11.9452 11.9452 12.4112 12.4112 12.5262 12.5262 12.6683 12.6683 12.7758 12.7758 12.8017 12.8017 12.8078 12.8078 13.0567 13.0567 13.1835 13.1835 13.2876 13.2876 13.3508 13.3508 13.6349 13.6349 13.9124 13.9124 14.2350 14.2350 14.5049 14.5049 14.7927 14.7927 14.9142 14.9142 15.6239 15.6239 15.6556 15.6556 15.6947 15.6947 15.8314 15.8314 16.0138 16.0138 16.1662 16.1662 16.3450 16.3450 16.4726 16.4726 16.5185 16.5185 16.6399 16.6399 16.6644 16.6644 16.8445 16.8445 16.9048 16.9048 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0791 0.0791 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 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 0.3702 ( 13492 PWs) bands (ev): -47.8465 -47.8465 -47.8448 -47.8448 -47.8448 -47.8448 -47.8429 -47.8429 -47.8428 -47.8428 -47.8425 -47.8425 -47.4586 -47.4586 -47.4585 -47.4585 -47.4064 -47.4064 -47.4063 -47.4063 -22.1885 -22.1885 -22.1874 -22.1874 -22.1870 -22.1870 -22.1788 -22.1788 -22.1774 -22.1774 -22.1682 -22.1682 -21.8771 -21.8771 -21.8759 -21.8759 -21.7564 -21.7564 -21.7534 -21.7534 -14.5688 -14.5688 -14.5403 -14.5403 -14.5290 -14.5290 -14.5251 -14.5251 -14.5151 -14.5151 -14.5070 -14.5070 -14.5004 -14.5004 -14.4641 -14.4641 -14.4586 -14.4586 -14.4518 -14.4518 -14.4469 -14.4469 -14.4301 -14.4301 -14.3738 -14.3738 -14.3646 -14.3646 -14.2200 -14.2200 -14.2068 -14.2068 -14.1152 -14.1152 -14.1095 -14.1095 -13.8289 -13.8289 -13.8267 -13.8267 2.6402 2.6402 3.3193 3.3193 3.5606 3.5606 4.2731 4.2731 4.2962 4.2962 4.4047 4.4047 7.6856 7.6856 8.2048 8.2048 8.2273 8.2273 8.6330 8.6330 9.0295 9.0295 9.5180 9.5180 9.6106 9.6106 9.7327 9.7327 9.9825 9.9825 10.2115 10.2115 10.2730 10.2730 10.3127 10.3127 10.4349 10.4349 10.5727 10.5727 10.6311 10.6311 10.6901 10.6901 10.7463 10.7463 10.8246 10.8246 10.8570 10.8570 10.9385 10.9385 10.9639 10.9639 11.0288 11.0288 11.2531 11.2531 11.3759 11.3759 11.4224 11.4224 11.6930 11.6930 11.8412 11.8412 11.9827 11.9827 12.0788 12.0788 12.1014 12.1014 12.6828 12.6828 12.7485 12.7485 13.2204 13.2204 13.3113 13.3113 13.3378 13.3378 13.5000 13.5000 13.5908 13.5908 13.7504 13.7504 13.8763 13.8763 13.9327 13.9327 14.1853 14.1853 14.6128 14.6128 14.7279 14.7279 14.9414 14.9414 15.1523 15.1523 15.4607 15.4607 15.6934 15.6934 15.7386 15.7386 15.8236 15.8236 15.9947 15.9947 16.2361 16.2361 16.3452 16.3452 16.4009 16.4009 16.4767 16.4767 16.6567 16.6567 16.7054 16.7054 16.8481 16.8481 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7685 0.7685 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 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 0.3849-0.7404 ( 13500 PWs) bands (ev): -47.8445 -47.8445 -47.8445 -47.8445 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -22.1833 -22.1833 -22.1833 -22.1833 -22.1824 -22.1824 -22.1824 -22.1824 -22.1782 -22.1782 -22.1782 -22.1782 -21.8145 -21.8145 -21.8145 -21.8145 -21.8125 -21.8125 -21.8125 -21.8125 -14.5514 -14.5514 -14.5511 -14.5511 -14.5241 -14.5241 -14.5237 -14.5237 -14.5111 -14.5111 -14.5108 -14.5108 -14.4770 -14.4770 -14.4762 -14.4762 -14.4531 -14.4531 -14.4521 -14.4521 -14.4381 -14.4381 -14.4375 -14.4375 -14.1729 -14.1729 -14.1728 -14.1728 -14.1584 -14.1584 -14.1583 -14.1583 -14.1197 -14.1197 -14.1197 -14.1197 -14.1151 -14.1151 -14.1150 -14.1150 3.4037 3.4037 3.4044 3.4044 3.8706 3.8706 3.8741 3.8741 4.0039 4.0039 4.0066 4.0066 7.9982 7.9982 8.0037 8.0037 8.2358 8.2358 8.2362 8.2362 9.1824 9.1824 9.1995 9.1995 9.6896 9.6896 9.7051 9.7051 10.0667 10.0667 10.0905 10.0905 10.3139 10.3139 10.3431 10.3431 10.5489 10.5489 10.5799 10.5799 10.6302 10.6302 10.6328 10.6328 10.7475 10.7475 10.7916 10.7916 10.8694 10.8694 10.8758 10.8758 10.9922 10.9922 11.0406 11.0406 11.1313 11.1313 11.1558 11.1558 11.7118 11.7118 11.7192 11.7192 11.9830 11.9830 11.9842 11.9842 12.2117 12.2117 12.2167 12.2167 12.9681 12.9681 13.0248 13.0248 13.0738 13.0738 13.1147 13.1147 13.5637 13.5637 13.6344 13.6344 13.9184 13.9184 14.0177 14.0177 14.3222 14.3222 14.3442 14.3442 14.5494 14.5494 14.5574 14.5574 14.9024 14.9024 14.9377 14.9377 15.3548 15.3548 15.3764 15.3764 15.4244 15.4244 15.4591 15.4591 15.7393 15.7393 15.7416 15.7416 16.0502 16.0502 16.0788 16.0788 16.1923 16.1923 16.2006 16.2006 16.4559 16.4559 16.4882 16.4882 16.7454 16.7459 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 13470 PWs) bands (ev): -47.8472 -47.8472 -47.8452 -47.8452 -47.8452 -47.8452 -47.8424 -47.8424 -47.8424 -47.8424 -47.8417 -47.8417 -47.4693 -47.4693 -47.4693 -47.4693 -47.3954 -47.3954 -47.3954 -47.3954 -22.1922 -22.1922 -22.1895 -22.1895 -22.1893 -22.1893 -22.1768 -22.1768 -22.1752 -22.1752 -22.1635 -22.1635 -21.9039 -21.9039 -21.9039 -21.9039 -21.7318 -21.7318 -21.7318 -21.7318 -14.5764 -14.5764 -14.5562 -14.5562 -14.5559 -14.5559 -14.5542 -14.5542 -14.5104 -14.5104 -14.5021 -14.5021 -14.4783 -14.4783 -14.4774 -14.4774 -14.4758 -14.4758 -14.4543 -14.4543 -14.4505 -14.4505 -14.4466 -14.4466 -14.4256 -14.4256 -14.4169 -14.4169 -14.2365 -14.2365 -14.2322 -14.2322 -14.0903 -14.0903 -14.0902 -14.0902 -13.6987 -13.6987 -13.6984 -13.6984 2.7423 2.7423 2.7559 2.7559 3.2280 3.2280 4.1825 4.1825 4.6891 4.6891 4.7024 4.7024 7.9558 7.9558 8.4435 8.4435 8.5018 8.5018 8.8533 8.8533 8.8720 8.8720 9.4436 9.4436 9.5115 9.5115 9.6247 9.6247 9.7199 9.7199 10.0874 10.0874 10.1635 10.1635 10.3311 10.3311 10.4663 10.4663 10.4881 10.4881 10.5804 10.5804 10.5925 10.5925 10.7270 10.7270 10.7545 10.7545 10.8191 10.8191 10.8747 10.8747 11.0083 11.0083 11.2027 11.2027 11.2591 11.2591 11.5214 11.5214 11.5616 11.5616 11.6673 11.6673 12.0532 12.0532 12.0864 12.0864 12.1580 12.1580 12.2712 12.2712 12.3391 12.3391 12.8436 12.8436 12.8639 12.8639 12.9847 12.9847 13.1098 13.1098 13.1134 13.1134 13.3384 13.3384 13.3805 13.3805 13.5655 13.5655 14.3032 14.3032 14.3440 14.3440 14.5468 14.5468 14.7385 14.7385 15.2610 15.2610 15.3304 15.3304 15.3692 15.3692 15.6362 15.6362 15.9234 15.9234 16.0183 16.0183 16.1460 16.1460 16.1578 16.1578 16.1729 16.1729 16.4046 16.4046 16.5138 16.5138 16.5330 16.5330 16.5422 16.5422 17.1676 17.1676 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 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 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 0.3702 ( 13500 PWs) bands (ev): -47.8464 -47.8464 -47.8448 -47.8448 -47.8448 -47.8448 -47.8429 -47.8429 -47.8429 -47.8429 -47.8425 -47.8425 -47.4585 -47.4585 -47.4585 -47.4585 -47.4063 -47.4063 -47.4063 -47.4063 -22.1882 -22.1882 -22.1879 -22.1879 -22.1872 -22.1872 -22.1788 -22.1788 -22.1774 -22.1774 -22.1679 -22.1679 -21.8766 -21.8766 -21.8766 -21.8766 -21.7549 -21.7549 -21.7549 -21.7549 -14.5716 -14.5716 -14.5399 -14.5399 -14.5294 -14.5294 -14.5286 -14.5286 -14.5114 -14.5114 -14.5035 -14.5035 -14.4986 -14.4986 -14.4600 -14.4600 -14.4575 -14.4575 -14.4546 -14.4546 -14.4439 -14.4439 -14.4397 -14.4397 -14.3721 -14.3721 -14.3639 -14.3639 -14.2190 -14.2190 -14.2088 -14.2088 -14.1152 -14.1152 -14.1096 -14.1096 -13.8280 -13.8280 -13.8277 -13.8277 3.0047 3.0047 3.0183 3.0183 3.4242 3.4242 4.1551 4.1551 4.4105 4.4105 4.4220 4.4220 7.6644 7.6644 8.2700 8.2700 8.3395 8.3395 8.6994 8.6994 8.7727 8.7727 8.9125 8.9125 9.9166 9.9166 9.9962 9.9962 10.0593 10.0593 10.3516 10.3516 10.3725 10.3725 10.4287 10.4287 10.5897 10.5897 10.6666 10.6666 10.6960 10.6960 10.7409 10.7409 10.8130 10.8130 10.8246 10.8246 10.8271 10.8271 10.9179 10.9179 11.0418 11.0418 11.1401 11.1401 11.1515 11.1515 11.2683 11.2683 11.2807 11.2807 11.6218 11.6218 11.7609 11.7609 11.8166 11.8166 11.9391 11.9391 12.1787 12.1787 12.7850 12.7850 12.8324 12.8324 13.0070 13.0070 13.3060 13.3060 13.4000 13.4000 13.4888 13.4888 13.6499 13.6499 13.6924 13.6924 13.7882 13.7882 13.8250 13.8250 14.2769 14.2769 14.6462 14.6462 14.7047 14.7047 15.0450 15.0450 15.1914 15.1914 15.5076 15.5076 15.5568 15.5568 15.7677 15.7677 15.8632 15.8632 15.8728 15.8728 16.0342 16.0342 16.1670 16.1670 16.1780 16.1780 16.3662 16.3662 16.4764 16.4765 16.6003 16.6003 16.6910 16.6910 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0040 0.0040 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 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 0.5774-0.7404 ( 13482 PWs) bands (ev): -47.8444 -47.8444 -47.8444 -47.8444 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.8438 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -47.4325 -22.1834 -22.1834 -22.1834 -22.1834 -22.1825 -22.1825 -22.1825 -22.1825 -22.1778 -22.1778 -22.1778 -22.1778 -21.8135 -21.8135 -21.8135 -21.8135 -21.8135 -21.8135 -21.8135 -21.8135 -14.5518 -14.5518 -14.5518 -14.5518 -14.5171 -14.5171 -14.5171 -14.5171 -14.5115 -14.5115 -14.5115 -14.5115 -14.4797 -14.4797 -14.4797 -14.4797 -14.4475 -14.4475 -14.4475 -14.4475 -14.4465 -14.4465 -14.4465 -14.4465 -14.1720 -14.1720 -14.1720 -14.1720 -14.1592 -14.1592 -14.1592 -14.1592 -14.1175 -14.1175 -14.1175 -14.1175 -14.1160 -14.1160 -14.1160 -14.1160 3.6843 3.6843 3.6843 3.6843 3.6966 3.6966 3.6966 3.6966 3.8674 3.8674 3.8674 3.8674 7.9062 7.9062 7.9062 7.9062 8.5061 8.5061 8.5061 8.5061 8.5855 8.5855 8.5855 8.5855 10.1051 10.1051 10.1051 10.1051 10.2238 10.2238 10.2238 10.2238 10.5485 10.5485 10.5485 10.5485 10.6245 10.6245 10.6245 10.6245 10.6691 10.6691 10.6691 10.6691 10.7420 10.7420 10.7420 10.7420 10.9683 10.9683 10.9683 10.9683 10.9791 10.9791 10.9791 10.9791 11.2199 11.2199 11.2199 11.2199 11.7144 11.7144 11.7144 11.7144 11.7884 11.7884 11.7884 11.7884 12.1619 12.1619 12.1619 12.1619 13.0342 13.0342 13.0342 13.0342 13.0619 13.0619 13.0619 13.0619 13.4058 13.4058 13.4058 13.4058 13.9860 13.9860 13.9860 13.9860 14.0795 14.0795 14.0795 14.0795 14.5368 14.5368 14.5368 14.5368 15.2601 15.2601 15.2601 15.2601 15.2606 15.2606 15.2606 15.2606 15.3503 15.3503 15.3503 15.3503 15.6789 15.6789 15.6789 15.6789 15.9204 15.9204 15.9204 15.9204 15.9380 15.9380 15.9380 15.9380 16.3778 16.3778 16.3779 16.3779 16.4349 16.4349 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 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 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 14.2016 ev ! total energy = -1617.21394552 Ry Harris-Foulkes estimate = -1617.21394551 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -332.54134676 Ry hartree contribution = 263.36336663 Ry xc contribution = -580.01462038 Ry ewald contribution = -968.02078723 Ry smearing contrib. (-TS) = -0.00055777 Ry convergence has been achieved in 12 iterations Writing output data file Hf5CuSb3.save init_run : 4.86s CPU 5.01s WALL ( 1 calls) electrons : 173.42s CPU 174.66s WALL ( 1 calls) Called by init_run: wfcinit : 4.27s CPU 4.33s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 150.67s CPU 151.68s WALL ( 13 calls) sum_band : 19.64s CPU 19.81s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.09s WALL ( 13 calls) newd : 3.08s CPU 3.11s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.23s WALL ( 243 calls) cegterg : 146.47s CPU 147.44s WALL ( 117 calls) Called by sum_band: sum_band:bec : 2.78s CPU 2.78s WALL ( 117 calls) addusdens : 1.35s CPU 1.36s WALL ( 13 calls) Called by *egterg: h_psi : 81.04s CPU 81.98s WALL ( 584 calls) s_psi : 13.33s CPU 13.32s WALL ( 584 calls) g_psi : 0.10s CPU 0.10s WALL ( 458 calls) cdiaghg : 40.66s CPU 40.74s WALL ( 566 calls) cegterg:over : 6.17s CPU 6.18s WALL ( 458 calls) cegterg:upda : 4.06s CPU 4.07s WALL ( 458 calls) cegterg:last : 1.69s CPU 1.69s WALL ( 117 calls) cdiaghg:chol : 1.96s CPU 1.98s WALL ( 566 calls) cdiaghg:inve : 1.64s CPU 1.64s WALL ( 566 calls) cdiaghg:para : 3.22s CPU 3.30s WALL ( 1132 calls) Called by h_psi: h_psi:vloc : 60.60s CPU 61.50s WALL ( 584 calls) h_psi:vnl : 20.25s CPU 20.29s WALL ( 584 calls) add_vuspsi : 10.82s CPU 10.83s WALL ( 584 calls) General routines calbec : 12.90s CPU 12.94s WALL ( 701 calls) fft : 0.21s CPU 0.23s WALL ( 397 calls) ffts : 0.05s CPU 0.04s WALL ( 104 calls) fftw : 69.34s CPU 70.25s WALL ( 308420 calls) interpolate : 0.10s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 44.99s CPU 45.13s WALL ( 308921 calls) PWSCF : 3m 6.60s CPU 3m10.28s WALL This run was terminated on: 15:59:35 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=