Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:32 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ga.rel-pbe-dnl-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 18 12 3 2142 1236 177 Max 19 13 4 2157 1271 202 Sum 1333 931 265 154615 90729 13649 bravais-lattice index = 14 lattice parameter (alat) = 8.3904 a.u. unit-cell volume = 2019.6448 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 274.0000 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)= 8.390383 celldm(2)= 1.000000 celldm(3)= 3.948198 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 3.948198 ) 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 0.253280 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 1.9740991 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9740991 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1.9740991 ) 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 ) ( 1.9740991 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9740991 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9740991 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1.9740991 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9740991 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1.9740991 ) 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 ) ( 1.9740991 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9740991 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9740991 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0844267), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0844267), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0844267), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0844267), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0844267), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 154615 G-vectors FFT dimensions: ( 45, 45, 180) Smooth grid: 90729 G-vectors FFT dimensions: ( 40, 40, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 336, 178) NL pseudopotentials 1.05 Mb ( 168, 408) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2155) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 336, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.22 Mb ( 408, 2, 178) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 147.96536, renormalised to 148.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 10.7 total cpu time spent up to now is 38.5 secs total energy = -1636.33480531 Ry Harris-Foulkes estimate = -1636.38342790 Ry estimated scf accuracy < 0.11139429 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-05, avg # of iterations = 6.9 total cpu time spent up to now is 52.4 secs total energy = -1636.33311237 Ry Harris-Foulkes estimate = -1636.38057966 Ry estimated scf accuracy < 0.08851178 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-05, avg # of iterations = 6.5 total cpu time spent up to now is 66.3 secs total energy = -1636.34299808 Ry Harris-Foulkes estimate = -1636.37924629 Ry estimated scf accuracy < 0.11514580 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-05, avg # of iterations = 6.9 total cpu time spent up to now is 78.0 secs total energy = -1636.36172621 Ry Harris-Foulkes estimate = -1636.36427876 Ry estimated scf accuracy < 0.00785969 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 8.0 total cpu time spent up to now is 91.7 secs total energy = -1636.36305624 Ry Harris-Foulkes estimate = -1636.36310930 Ry estimated scf accuracy < 0.00012418 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-08, avg # of iterations = 4.5 total cpu time spent up to now is 102.7 secs total energy = -1636.36310589 Ry Harris-Foulkes estimate = -1636.36310825 Ry estimated scf accuracy < 0.00000780 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 5.4 total cpu time spent up to now is 114.6 secs total energy = -1636.36310828 Ry Harris-Foulkes estimate = -1636.36310842 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-10, avg # of iterations = 4.0 total cpu time spent up to now is 124.8 secs total energy = -1636.36310843 Ry Harris-Foulkes estimate = -1636.36310844 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-11, avg # of iterations = 4.6 total cpu time spent up to now is 137.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11305 PWs) bands (ev): -31.9555 -31.9555 -31.9555 -31.9555 -31.8058 -31.8058 -31.8058 -31.8058 -13.2236 -13.2236 -13.2229 -13.2229 -13.0985 -13.0985 -13.0984 -13.0984 -12.8680 -12.8680 -12.8671 -12.8671 -12.8107 -12.8107 -12.8102 -12.8102 -12.7516 -12.7516 -12.7502 -12.7502 -12.7095 -12.7095 -12.7084 -12.7084 -12.4986 -12.4986 -12.4944 -12.4944 -12.4692 -12.4692 -12.4656 -12.4656 -12.4328 -12.4328 -12.4305 -12.4305 -12.4190 -12.4190 -12.4169 -12.4169 -11.4895 -11.4895 -11.4887 -11.4887 -11.4840 -11.4840 -11.4831 -11.4831 -11.4136 -11.4136 -11.4124 -11.4124 -11.4060 -11.4060 -11.4048 -11.4048 -11.4037 -11.4037 -11.4021 -11.4021 -11.4003 -11.4003 -11.3987 -11.3987 -5.8781 -5.8781 -5.8775 -5.8775 -5.8772 -5.8772 -5.8764 -5.8764 -5.8164 -5.8164 -5.8164 -5.8164 -5.8150 -5.8150 -5.8149 -5.8149 -5.4395 -5.4395 -5.4389 -5.4389 -5.4389 -5.4389 -5.4380 -5.4380 -5.3641 -5.3641 -5.3638 -5.3638 -5.3637 -5.3637 -5.3629 -5.3629 -5.3622 -5.3622 -5.3616 -5.3616 -5.3615 -5.3615 -5.3613 -5.3613 -0.7981 -0.7981 -0.5701 -0.5701 -0.4641 -0.4641 -0.1765 -0.1765 4.9919 4.9919 6.0872 6.0872 6.2653 6.2653 8.0768 8.0768 8.1520 8.1520 8.3875 8.3875 8.4148 8.4148 8.5690 8.5690 8.6815 8.6815 8.8312 8.8312 8.8982 8.8982 9.1360 9.1360 9.2488 9.2488 9.4463 9.4463 9.5052 9.5052 9.7966 9.7966 9.9501 9.9501 10.6034 10.6034 10.6415 10.6415 10.9642 10.9642 11.0189 11.0189 11.0680 11.0680 11.1248 11.1248 11.6199 11.6199 11.7349 11.7349 11.8579 11.8579 11.8617 11.8617 11.9408 11.9408 12.0752 12.0752 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 0.9994 0.9994 0.9558 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0844 ( 11359 PWs) bands (ev): -31.9555 -31.9555 -31.9555 -31.9555 -31.8058 -31.8058 -31.8058 -31.8058 -13.2235 -13.2235 -13.2231 -13.2231 -13.0985 -13.0985 -13.0984 -13.0984 -12.8678 -12.8678 -12.8674 -12.8674 -12.8106 -12.8106 -12.8103 -12.8103 -12.7513 -12.7513 -12.7506 -12.7506 -12.7093 -12.7093 -12.7088 -12.7088 -12.4976 -12.4976 -12.4956 -12.4956 -12.4682 -12.4682 -12.4664 -12.4664 -12.4323 -12.4323 -12.4312 -12.4312 -12.4184 -12.4184 -12.4173 -12.4173 -11.4894 -11.4894 -11.4889 -11.4889 -11.4837 -11.4837 -11.4833 -11.4833 -11.4133 -11.4133 -11.4128 -11.4128 -11.4056 -11.4056 -11.4051 -11.4051 -11.4034 -11.4034 -11.4027 -11.4027 -11.3997 -11.3997 -11.3990 -11.3990 -5.8781 -5.8781 -5.8778 -5.8778 -5.8769 -5.8769 -5.8766 -5.8766 -5.8166 -5.8166 -5.8165 -5.8165 -5.8150 -5.8150 -5.8149 -5.8149 -5.4395 -5.4395 -5.4393 -5.4393 -5.4385 -5.4385 -5.4382 -5.4382 -5.3641 -5.3641 -5.3640 -5.3640 -5.3637 -5.3637 -5.3633 -5.3633 -5.3619 -5.3619 -5.3616 -5.3616 -5.3616 -5.3616 -5.3615 -5.3615 -0.7643 -0.7643 -0.6701 -0.6701 -0.3495 -0.3495 -0.2255 -0.2255 5.1375 5.1375 5.5484 5.5484 6.9357 6.9357 7.6878 7.6878 8.1888 8.1888 8.2931 8.2931 8.4535 8.4535 8.5636 8.5636 8.6765 8.6765 8.8314 8.8314 8.9834 8.9834 9.1686 9.1686 9.1754 9.1754 9.2974 9.2974 9.5943 9.5943 9.7352 9.7352 10.3944 10.3944 10.6503 10.6503 10.6897 10.6897 10.7870 10.7870 10.8315 10.8315 11.0536 11.0536 11.3381 11.3381 11.4021 11.4021 11.6985 11.6985 11.7961 11.7961 11.9903 11.9903 11.9960 11.9960 12.2556 12.2556 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 0.0301 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 11354 PWs) bands (ev): -31.9550 -31.9550 -31.9550 -31.9550 -31.8053 -31.8053 -31.8053 -31.8053 -13.2265 -13.2265 -13.2260 -13.2260 -13.1023 -13.1023 -13.1022 -13.1022 -12.8715 -12.8715 -12.8707 -12.8707 -12.8171 -12.8171 -12.8169 -12.8169 -12.7574 -12.7574 -12.7564 -12.7564 -12.7126 -12.7126 -12.7123 -12.7123 -12.4937 -12.4937 -12.4915 -12.4915 -12.4782 -12.4782 -12.4761 -12.4761 -12.4251 -12.4251 -12.4242 -12.4242 -12.4170 -12.4170 -12.4164 -12.4164 -11.4889 -11.4889 -11.4885 -11.4885 -11.4859 -11.4859 -11.4854 -11.4854 -11.4119 -11.4119 -11.4112 -11.4112 -11.4084 -11.4084 -11.4077 -11.4077 -11.3997 -11.3997 -11.3991 -11.3991 -11.3975 -11.3975 -11.3967 -11.3967 -5.8730 -5.8730 -5.8726 -5.8726 -5.8722 -5.8722 -5.8718 -5.8718 -5.8141 -5.8141 -5.8138 -5.8138 -5.8123 -5.8123 -5.8122 -5.8122 -5.4339 -5.4339 -5.4338 -5.4338 -5.4321 -5.4321 -5.4320 -5.4320 -5.3647 -5.3647 -5.3643 -5.3643 -5.3629 -5.3629 -5.3625 -5.3625 -5.3586 -5.3586 -5.3584 -5.3584 -5.3561 -5.3561 -5.3560 -5.3560 -0.3970 -0.3970 -0.1915 -0.1915 -0.0958 -0.0958 0.1574 0.1574 5.3780 5.3780 5.5899 5.5899 5.8178 5.8178 6.0141 6.0141 6.1001 6.1001 6.5716 6.5716 6.7753 6.7753 7.8054 7.8054 7.8673 7.8673 7.9205 7.9205 7.9974 7.9974 8.4285 8.4285 9.6710 9.6710 9.9046 9.9046 9.9790 9.9790 10.2793 10.2793 10.3577 10.3577 10.7488 10.7488 11.4213 11.4213 11.5640 11.5640 11.7133 11.7133 11.7289 11.7289 12.1055 12.1055 12.1558 12.1559 12.1841 12.1841 12.2061 12.2061 12.3386 12.3386 12.4499 12.4499 12.6453 12.6453 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 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 k = 0.0000 0.2309 0.0844 ( 11343 PWs) bands (ev): -31.9550 -31.9550 -31.9550 -31.9550 -31.8053 -31.8053 -31.8053 -31.8053 -13.2264 -13.2264 -13.2261 -13.2261 -13.1023 -13.1023 -13.1023 -13.1023 -12.8712 -12.8712 -12.8709 -12.8709 -12.8171 -12.8171 -12.8170 -12.8170 -12.7572 -12.7572 -12.7566 -12.7566 -12.7125 -12.7125 -12.7124 -12.7124 -12.4932 -12.4932 -12.4921 -12.4921 -12.4776 -12.4776 -12.4766 -12.4766 -12.4249 -12.4249 -12.4244 -12.4244 -12.4169 -12.4169 -12.4166 -12.4166 -11.4888 -11.4888 -11.4886 -11.4886 -11.4858 -11.4858 -11.4855 -11.4855 -11.4118 -11.4118 -11.4114 -11.4114 -11.4082 -11.4082 -11.4079 -11.4079 -11.3996 -11.3996 -11.3993 -11.3993 -11.3972 -11.3972 -11.3968 -11.3968 -5.8729 -5.8729 -5.8727 -5.8727 -5.8720 -5.8720 -5.8719 -5.8719 -5.8140 -5.8140 -5.8139 -5.8139 -5.8122 -5.8122 -5.8122 -5.8122 -5.4338 -5.4338 -5.4338 -5.4338 -5.4321 -5.4321 -5.4320 -5.4320 -5.3645 -5.3645 -5.3644 -5.3644 -5.3628 -5.3628 -5.3625 -5.3625 -5.3585 -5.3585 -5.3584 -5.3584 -5.3560 -5.3560 -5.3559 -5.3559 -0.3664 -0.3664 -0.2812 -0.2812 0.0056 0.0056 0.1146 0.1146 5.4715 5.4715 5.5831 5.5831 5.8037 5.8037 5.9390 5.9390 6.1062 6.1062 6.2470 6.2470 7.3479 7.3479 7.8168 7.8168 7.8354 7.8354 7.9286 7.9286 7.9888 7.9888 8.0923 8.0923 9.7286 9.7286 9.8243 9.8243 10.0464 10.0464 10.1538 10.1538 10.5790 10.5790 10.9056 10.9056 11.1843 11.1843 11.6885 11.6885 11.7205 11.7205 11.7858 11.7858 12.0008 12.0008 12.0253 12.0253 12.1819 12.1819 12.3485 12.3485 12.4441 12.4441 12.5531 12.5531 12.6606 12.6607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 11364 PWs) bands (ev): -31.9541 -31.9541 -31.9541 -31.9541 -31.8043 -31.8043 -31.8043 -31.8043 -13.2315 -13.2315 -13.2312 -13.2312 -13.1086 -13.1086 -13.1085 -13.1085 -12.8777 -12.8777 -12.8771 -12.8771 -12.8276 -12.8276 -12.8270 -12.8270 -12.7673 -12.7673 -12.7666 -12.7666 -12.7174 -12.7174 -12.7168 -12.7168 -12.4961 -12.4961 -12.4945 -12.4945 -12.4802 -12.4802 -12.4789 -12.4789 -12.4262 -12.4262 -12.4251 -12.4251 -12.4070 -12.4070 -12.4062 -12.4062 -11.4904 -11.4904 -11.4900 -11.4900 -11.4870 -11.4870 -11.4866 -11.4866 -11.4133 -11.4133 -11.4130 -11.4130 -11.4072 -11.4072 -11.4068 -11.4068 -11.3961 -11.3961 -11.3951 -11.3951 -11.3930 -11.3930 -11.3922 -11.3922 -5.8651 -5.8651 -5.8649 -5.8649 -5.8645 -5.8645 -5.8643 -5.8643 -5.8101 -5.8101 -5.8096 -5.8096 -5.8086 -5.8086 -5.8081 -5.8081 -5.4245 -5.4245 -5.4244 -5.4244 -5.4229 -5.4229 -5.4227 -5.4227 -5.3645 -5.3645 -5.3639 -5.3639 -5.3626 -5.3626 -5.3620 -5.3620 -5.3508 -5.3508 -5.3502 -5.3502 -5.3481 -5.3481 -5.3476 -5.3476 0.7168 0.7168 0.8497 0.8497 0.9136 0.9136 1.0640 1.0640 3.1621 3.1621 3.3682 3.3682 3.4353 3.4353 3.7029 3.7029 6.6733 6.6733 7.1186 7.1186 7.1632 7.1632 7.1798 7.1798 7.2177 7.2177 7.5099 7.5099 7.6278 7.6278 8.5463 8.5463 8.5652 8.5652 8.9378 8.9378 9.2881 9.2881 9.4216 9.4216 9.9097 9.9097 10.0430 10.0430 10.2606 10.2606 11.9368 11.9368 11.9775 11.9775 12.4119 12.4119 12.6074 12.6074 12.6353 12.6353 13.0053 13.0053 13.0190 13.0190 13.0337 13.0338 13.0509 13.0509 13.1237 13.1237 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 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 k = 0.0000 0.4619 0.0844 ( 11348 PWs) bands (ev): -31.9541 -31.9541 -31.9541 -31.9541 -31.8043 -31.8043 -31.8043 -31.8043 -13.2314 -13.2314 -13.2313 -13.2313 -13.1086 -13.1086 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7.1722 7.1722 7.2055 7.2055 7.2406 7.2406 8.0438 8.0438 8.4116 8.4116 8.6813 8.6813 8.9288 8.9288 9.1474 9.1474 9.2446 9.2446 9.9357 9.9357 10.1299 10.1299 10.5740 10.5740 11.2999 11.2999 12.3855 12.3855 12.4313 12.4313 12.4966 12.4966 12.7739 12.7739 12.7959 12.7959 12.9710 12.9710 13.0825 13.0825 13.1183 13.1183 13.2240 13.2240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 11341 PWs) bands (ev): -31.9543 -31.9543 -31.9543 -31.9543 -31.8045 -31.8045 -31.8045 -31.8045 -13.2306 -13.2306 -13.2299 -13.2299 -13.1073 -13.1073 -13.1073 -13.1073 -12.8768 -12.8768 -12.8748 -12.8748 -12.8274 -12.8274 -12.8240 -12.8240 -12.7655 -12.7655 -12.7643 -12.7643 -12.7166 -12.7166 -12.7162 -12.7162 -12.4923 -12.4923 -12.4909 -12.4909 -12.4841 -12.4841 -12.4824 -12.4824 -12.4225 -12.4225 -12.4214 -12.4214 -12.4123 -12.4123 -12.4099 -12.4099 -11.4885 -11.4885 -11.4884 -11.4884 -11.4883 -11.4883 -11.4877 -11.4877 -11.4117 -11.4117 -11.4107 -11.4107 -11.4096 -11.4096 -11.4086 -11.4086 -11.3961 -11.3961 -11.3957 -11.3957 -11.3944 -11.3944 -11.3932 -11.3932 -5.8774 -5.8774 -5.8773 -5.8773 -5.8538 -5.8538 -5.8537 -5.8537 -5.8117 -5.8117 -5.8105 -5.8105 -5.8092 -5.8092 -5.8088 -5.8088 -5.4388 -5.4388 -5.4386 -5.4386 -5.4109 -5.4109 -5.4106 -5.4106 -5.3658 -5.3658 -5.3642 -5.3642 -5.3626 -5.3626 -5.3617 -5.3617 -5.3535 -5.3535 -5.3518 -5.3518 -5.3506 -5.3506 -5.3491 -5.3491 0.3748 0.3748 0.5366 0.5366 0.6141 0.6141 0.8048 0.8048 3.9758 3.9758 4.1283 4.1283 4.1852 4.1852 4.3671 4.3671 6.2682 6.2682 6.2994 6.2994 6.4392 6.4392 6.4859 6.4859 6.7160 6.7160 7.2433 7.2433 7.4463 7.4463 8.6946 8.6946 9.1132 9.1132 9.8764 9.8764 9.9777 9.9777 10.7766 10.7766 11.1995 11.1995 11.4716 11.4716 11.5060 11.5060 11.6062 11.6062 11.7203 11.7203 11.8285 11.8285 11.8800 11.8800 12.3717 12.3717 12.5126 12.5126 12.6531 12.6531 12.6716 12.6716 13.0585 13.0586 13.1465 13.1466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.0844 ( 11347 PWs) bands (ev): -31.9543 -31.9543 -31.9543 -31.9543 -31.8045 -31.8045 -31.8045 -31.8045 -13.2306 -13.2306 -13.2300 -13.2300 -13.1073 -13.1073 -13.1073 -13.1073 -12.8768 -12.8768 -12.8748 -12.8748 -12.8274 -12.8274 -12.8240 -12.8240 -12.7653 -12.7653 -12.7645 -12.7645 -12.7165 -12.7165 -12.7163 -12.7163 -12.4922 -12.4922 -12.4910 -12.4910 -12.4841 -12.4841 -12.4824 -12.4824 -12.4228 -12.4228 -12.4209 -12.4209 -12.4127 -12.4127 -12.4096 -12.4096 -11.4885 -11.4885 -11.4884 -11.4884 -11.4883 -11.4883 -11.4877 -11.4877 -11.4118 -11.4118 -11.4105 -11.4105 -11.4098 -11.4098 -11.4086 -11.4086 -11.3960 -11.3960 -11.3958 -11.3958 -11.3944 -11.3944 -11.3932 -11.3932 -5.8774 -5.8774 -5.8773 -5.8773 -5.8538 -5.8538 -5.8537 -5.8537 -5.8117 -5.8117 -5.8105 -5.8105 -5.8092 -5.8092 -5.8088 -5.8088 -5.4389 -5.4389 -5.4386 -5.4386 -5.4109 -5.4109 -5.4106 -5.4106 -5.3659 -5.3659 -5.3642 -5.3642 -5.3626 -5.3626 -5.3618 -5.3618 -5.3535 -5.3535 -5.3519 -5.3519 -5.3505 -5.3505 -5.3491 -5.3491 0.3993 0.3993 0.4669 0.4669 0.6909 0.6909 0.7730 0.7730 3.9964 3.9964 4.0629 4.0629 4.2571 4.2571 4.3398 4.3398 6.2806 6.2806 6.3391 6.3391 6.4378 6.4378 6.5175 6.5175 6.7182 6.7182 6.8799 6.8799 7.9279 7.9279 8.4564 8.4564 9.2117 9.2117 9.4952 9.4952 10.4210 10.4210 10.8880 10.8880 10.9460 10.9460 11.2089 11.2089 11.4349 11.4349 11.5909 11.5909 11.9407 11.9407 12.0729 12.0729 12.1044 12.1044 12.4182 12.4182 12.4871 12.4871 12.6077 12.6077 12.6323 12.6324 12.6841 12.6842 13.0484 13.0484 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 0.9783 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 11328 PWs) bands (ev): -31.9538 -31.9538 -31.9538 -31.9538 -31.8040 -31.8040 -31.8040 -31.8040 -13.2333 -13.2333 -13.2323 -13.2323 -13.1104 -13.1104 -13.1104 -13.1104 -12.8801 -12.8801 -12.8774 -12.8774 -12.8338 -12.8338 -12.8286 -12.8286 -12.7705 -12.7705 -12.7692 -12.7692 -12.7189 -12.7189 -12.7184 -12.7184 -12.4974 -12.4974 -12.4952 -12.4952 -12.4832 -12.4832 -12.4795 -12.4795 -12.4215 -12.4215 -12.4199 -12.4199 -12.4086 -12.4086 -12.4065 -12.4065 -11.4903 -11.4903 -11.4896 -11.4896 -11.4881 -11.4881 -11.4873 -11.4873 -11.4135 -11.4135 -11.4120 -11.4120 -11.4081 -11.4081 -11.4076 -11.4076 -11.3943 -11.3943 -11.3940 -11.3940 -11.3923 -11.3923 -11.3909 -11.3909 -5.8796 -5.8796 -5.8794 -5.8794 -5.8429 -5.8429 -5.8423 -5.8423 -5.8110 -5.8110 -5.8093 -5.8093 -5.8068 -5.8068 -5.8064 -5.8064 -5.4415 -5.4415 -5.4408 -5.4408 -5.3979 -5.3979 -5.3970 -5.3970 -5.3663 -5.3663 -5.3642 -5.3642 -5.3618 -5.3618 -5.3614 -5.3614 -5.3506 -5.3506 -5.3481 -5.3481 -5.3474 -5.3474 -5.3457 -5.3457 1.4321 1.4321 1.5154 1.5154 1.5368 1.5368 1.6299 1.6299 2.5812 2.5812 2.7575 2.7575 2.7882 2.7882 2.9922 2.9922 5.5414 5.5414 5.7704 5.7704 5.8527 5.8527 6.1377 6.1377 7.4214 7.4214 7.9162 7.9162 8.0699 8.0699 8.3787 8.3787 8.6481 8.6481 9.0409 9.0409 9.5206 9.5206 10.5968 10.5968 10.8398 10.8398 11.5197 11.5197 11.5393 11.5393 11.7712 11.7712 11.9077 11.9077 12.3533 12.3533 12.4643 12.4643 12.6242 12.6242 12.8473 12.8473 13.1085 13.1085 13.1422 13.1422 13.2622 13.2622 13.2860 13.2860 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 0.8742 0.8742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.0844 ( 11329 PWs) bands (ev): -31.9538 -31.9538 -31.9538 -31.9538 -31.8040 -31.8040 -31.8040 -31.8040 -13.2333 -13.2333 -13.2323 -13.2323 -13.1104 -13.1104 -13.1104 -13.1104 -12.8801 -12.8801 -12.8774 -12.8774 -12.8338 -12.8338 -12.8286 -12.8286 -12.7705 -12.7705 -12.7692 -12.7692 -12.7189 -12.7189 -12.7184 -12.7184 -12.4975 -12.4975 -12.4952 -12.4952 -12.4830 -12.4830 -12.4796 -12.4796 -12.4224 -12.4224 -12.4185 -12.4185 -12.4099 -12.4099 -12.4057 -12.4057 -11.4903 -11.4903 -11.4897 -11.4897 -11.4880 -11.4880 -11.4874 -11.4874 -11.4137 -11.4137 -11.4115 -11.4115 -11.4090 -11.4090 -11.4071 -11.4071 -11.3945 -11.3945 -11.3937 -11.3937 -11.3924 -11.3924 -11.3909 -11.3909 -5.8797 -5.8797 -5.8794 -5.8794 -5.8429 -5.8429 -5.8423 -5.8423 -5.8110 -5.8110 -5.8093 -5.8093 -5.8068 -5.8068 -5.8063 -5.8063 -5.4416 -5.4416 -5.4408 -5.4408 -5.3979 -5.3979 -5.3970 -5.3970 -5.3662 -5.3662 -5.3641 -5.3641 -5.3617 -5.3617 -5.3615 -5.3615 -5.3506 -5.3506 -5.3481 -5.3481 -5.3474 -5.3474 -5.3457 -5.3457 1.4440 1.4440 1.4772 1.4772 1.5774 1.5774 1.6155 1.6155 2.6041 2.6041 2.6764 2.6764 2.8754 2.8754 2.9630 2.9630 5.5684 5.5684 5.6785 5.6785 5.9565 5.9565 6.0975 6.0975 7.5080 7.5080 7.7436 7.7436 8.1078 8.1078 8.3890 8.3890 8.6807 8.6807 9.0216 9.0216 9.7156 9.7156 10.2033 10.2033 11.1415 11.1415 11.4110 11.4110 11.5544 11.5544 11.6318 11.6318 12.1747 12.1747 12.4360 12.4360 12.5341 12.5341 12.6415 12.6415 12.8155 12.8155 12.8613 12.8613 12.9997 12.9997 13.1058 13.1058 13.3111 13.3111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.5470 ev ! total energy = -1636.36310844 Ry Harris-Foulkes estimate = -1636.36310844 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -805.81362979 Ry hartree contribution = 508.21027634 Ry xc contribution = -415.35428417 Ry ewald contribution = -923.40536427 Ry smearing contrib. (-TS) = -0.00010656 Ry convergence has been achieved in 9 iterations Writing output data file CaGaSn.save init_run : 3.21s CPU 3.35s WALL ( 1 calls) electrons : 129.23s CPU 130.31s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 2.76s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 116.68s CPU 117.58s WALL ( 10 calls) sum_band : 10.84s CPU 10.96s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 1.70s CPU 1.73s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.12s WALL ( 210 calls) cegterg : 114.56s CPU 115.36s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.54s WALL ( 100 calls) addusdens : 0.87s CPU 0.89s WALL ( 10 calls) Called by *egterg: h_psi : 51.69s CPU 52.44s WALL ( 761 calls) s_psi : 7.19s CPU 7.23s WALL ( 761 calls) g_psi : 0.08s CPU 0.08s WALL ( 651 calls) cdiaghg : 45.47s CPU 45.71s WALL ( 741 calls) cegterg:over : 5.16s CPU 5.16s WALL ( 651 calls) cegterg:upda : 3.98s CPU 3.88s WALL ( 651 calls) cegterg:last : 1.18s CPU 1.16s WALL ( 100 calls) cdiaghg:chol : 2.40s CPU 2.44s WALL ( 741 calls) cdiaghg:inve : 1.94s CPU 1.93s WALL ( 741 calls) cdiaghg:para : 3.68s CPU 3.80s WALL ( 1482 calls) Called by h_psi: h_psi:vloc : 40.64s CPU 41.38s WALL ( 761 calls) h_psi:vnl : 10.98s CPU 10.97s WALL ( 761 calls) add_vuspsi : 5.90s CPU 5.92s WALL ( 761 calls) General routines calbec : 6.65s CPU 6.66s WALL ( 861 calls) fft : 0.16s CPU 0.16s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 45.07s CPU 46.06s WALL ( 255524 calls) interpolate : 0.08s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 27.33s CPU 27.76s WALL ( 255908 calls) PWSCF : 2m19.09s CPU 2m23.21s WALL This run was terminated on: 5:48:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=