Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:19:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 29 8 4094 1780 266 Max 53 30 9 4103 1814 277 Sum 1891 1075 313 147507 64847 9755 bravais-lattice index = 14 lattice parameter (alat) = 9.1708 a.u. unit-cell volume = 1495.7444 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.170840 celldm(2)= 1.000000 celldm(3)= 2.239233 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 2.239233 ) 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 0.446581 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -1.1196167 ) 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 ) ( 1.1196167 ) 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 ) ( -1.1196167 ) 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 ) ( -1.1196167 ) 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 ) ( 1.1196167 ) 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 ) ( 1.1196167 ) 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 ) ( 1.1196167 ) 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 ) ( -1.1196167 ) 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 ) ( 1.1196167 ) 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 ) ( 1.1196167 ) 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 ) ( -1.1196167 ) 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 ) ( -1.1196167 ) 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 0.1488605), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1488605), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1488605), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1488605), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1488605), 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: 147507 G-vectors FFT dimensions: ( 54, 54, 120) Smooth grid: 64847 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 468, 134) NL pseudopotentials 1.04 Mb ( 234, 292) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.03 Mb ( 4101) G-vector shells 0.01 Mb ( 1866) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.83 Mb ( 468, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.19 Mb ( 292, 2, 134) Arrays for rho mixing 1.42 Mb ( 11664, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.98388, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 11.0 secs total energy = -608.61814244 Ry Harris-Foulkes estimate = -612.47298951 Ry estimated scf accuracy < 5.16032590 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 4.1 total cpu time spent up to now is 18.7 secs total energy = -610.45981822 Ry Harris-Foulkes estimate = -613.24537364 Ry estimated scf accuracy < 5.84147170 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-03, avg # of iterations = 1.6 total cpu time spent up to now is 22.7 secs total energy = -610.39690424 Ry Harris-Foulkes estimate = -610.93626127 Ry estimated scf accuracy < 0.86560606 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 5.0 total cpu time spent up to now is 31.9 secs total energy = -611.58067209 Ry Harris-Foulkes estimate = -612.04893989 Ry estimated scf accuracy < 1.62661112 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 1.0 total cpu time spent up to now is 35.7 secs total energy = -611.37097464 Ry Harris-Foulkes estimate = -611.61981903 Ry estimated scf accuracy < 0.71295140 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-04, avg # of iterations = 2.3 total cpu time spent up to now is 40.8 secs total energy = -611.55254209 Ry Harris-Foulkes estimate = -611.55365930 Ry estimated scf accuracy < 0.00612462 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.47E-06, avg # of iterations = 8.3 total cpu time spent up to now is 51.6 secs total energy = -611.56108958 Ry Harris-Foulkes estimate = -611.56123327 Ry estimated scf accuracy < 0.00094290 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-07, avg # of iterations = 7.7 total cpu time spent up to now is 57.8 secs total energy = -611.56095621 Ry Harris-Foulkes estimate = -611.56111472 Ry estimated scf accuracy < 0.00053081 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-07, avg # of iterations = 3.3 total cpu time spent up to now is 63.4 secs total energy = -611.56103336 Ry Harris-Foulkes estimate = -611.56103861 Ry estimated scf accuracy < 0.00014068 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.7 total cpu time spent up to now is 68.0 secs total energy = -611.56101214 Ry Harris-Foulkes estimate = -611.56104274 Ry estimated scf accuracy < 0.00011790 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 1.8 total cpu time spent up to now is 72.0 secs total energy = -611.56101538 Ry Harris-Foulkes estimate = -611.56101692 Ry estimated scf accuracy < 0.00006454 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-08, avg # of iterations = 1.8 total cpu time spent up to now is 76.1 secs total energy = -611.56100983 Ry Harris-Foulkes estimate = -611.56101793 Ry estimated scf accuracy < 0.00006444 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-08, avg # of iterations = 1.0 total cpu time spent up to now is 80.0 secs total energy = -611.56099687 Ry Harris-Foulkes estimate = -611.56101121 Ry estimated scf accuracy < 0.00004781 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 2.8 total cpu time spent up to now is 84.5 secs total energy = -611.56099614 Ry Harris-Foulkes estimate = -611.56100048 Ry estimated scf accuracy < 0.00001323 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.5 total cpu time spent up to now is 90.6 secs total energy = -611.56099957 Ry Harris-Foulkes estimate = -611.56100062 Ry estimated scf accuracy < 0.00000191 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 3.8 total cpu time spent up to now is 95.7 secs total energy = -611.56099984 Ry Harris-Foulkes estimate = -611.56099986 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 104.3 secs total energy = -611.56099993 Ry Harris-Foulkes estimate = -611.56099994 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 4.0 total cpu time spent up to now is 110.9 secs total energy = -611.56099993 Ry Harris-Foulkes estimate = -611.56099994 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-12, avg # of iterations = 3.0 total cpu time spent up to now is 116.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8079 PWs) bands (ev): -25.5612 -25.5612 -25.5606 -25.5606 -14.9948 -14.9948 -14.9624 -14.9624 -11.7929 -11.7929 -11.7616 -11.7616 -11.7585 -11.7585 -11.7316 -11.7316 -11.7037 -11.7037 -11.6440 -11.6440 -10.4376 -10.4376 -10.4008 -10.4008 -10.2791 -10.2791 -10.2742 -10.2742 -8.3984 -8.3984 -8.2222 -8.2222 -7.3029 -7.3029 -7.2899 -7.2899 -7.1753 -7.1753 -7.0832 -7.0832 -5.5947 -5.5947 -5.5808 -5.5808 -0.8546 -0.8546 -0.4679 -0.4679 -0.4085 -0.4085 -0.2259 -0.2259 0.7094 0.7094 0.7558 0.7558 0.9596 0.9596 1.0017 1.0017 1.0288 1.0288 1.0400 1.0400 1.0613 1.0613 1.0837 1.0837 4.0307 4.0307 4.0742 4.0742 4.1341 4.1341 4.1378 4.1378 4.3812 4.3812 4.3818 4.3818 4.4582 4.4582 4.7625 4.7625 4.8475 4.8475 4.9487 4.9487 4.9671 4.9671 5.1318 5.1318 5.1539 5.1539 5.3543 5.3543 5.3947 5.3947 5.4035 5.4035 5.4476 5.4476 5.4667 5.4667 5.6382 5.6382 5.6601 5.6601 5.6724 5.6724 5.6914 5.6914 9.7726 9.7726 10.5830 10.5830 11.4422 11.4422 11.8341 11.8341 13.5282 13.5282 13.8587 13.8587 13.8666 13.8666 14.1872 14.1872 14.2563 14.2563 14.3962 14.3962 14.6378 14.6378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1489 ( 8115 PWs) bands (ev): -25.5611 -25.5611 -25.5608 -25.5608 -14.9868 -14.9868 -14.9706 -14.9706 -11.7786 -11.7786 -11.7491 -11.7491 -11.7455 -11.7455 -11.7315 -11.7315 -11.7182 -11.7182 -11.6738 -11.6738 -10.3984 -10.3984 -10.3690 -10.3690 -10.3194 -10.3194 -10.3057 -10.3057 -8.3527 -8.3527 -8.2648 -8.2648 -7.2706 -7.2706 -7.2392 -7.2392 -7.2068 -7.2068 -7.1360 -7.1360 -5.5913 -5.5913 -5.5843 -5.5843 -0.7095 -0.7095 -0.4531 -0.4531 -0.4236 -0.4236 -0.3971 -0.3971 0.7500 0.7500 0.8020 0.8020 0.8600 0.8600 0.9238 0.9238 1.0309 1.0309 1.0598 1.0598 1.0922 1.0922 1.1240 1.1240 4.1022 4.1022 4.1866 4.1866 4.1892 4.1892 4.2833 4.2833 4.3101 4.3101 4.3109 4.3109 4.3123 4.3123 4.6956 4.6956 4.9474 4.9474 4.9943 4.9943 5.0142 5.0142 5.0851 5.0851 5.1070 5.1070 5.2281 5.2281 5.3663 5.3663 5.3956 5.3956 5.4089 5.4089 5.4320 5.4320 5.6736 5.6736 5.6905 5.6905 5.6944 5.6944 5.7106 5.7106 9.9848 9.9848 10.3863 10.3863 11.5354 11.5354 11.7311 11.7311 13.6318 13.6318 13.7990 13.7990 13.9418 13.9418 14.1499 14.1499 14.2984 14.2984 14.3031 14.3032 14.4804 14.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8121 PWs) bands (ev): -25.5603 -25.5603 -25.5597 -25.5597 -14.8009 -14.8009 -14.7819 -14.7819 -12.2269 -12.2269 -12.1797 -12.1797 -11.8542 -11.8542 -11.7894 -11.7894 -11.6215 -11.6215 -11.5283 -11.5283 -10.5036 -10.5036 -10.3991 -10.3991 -10.3742 -10.3742 -10.3159 -10.3159 -8.3508 -8.3508 -8.2662 -8.2662 -7.2868 -7.2868 -7.2515 -7.2515 -7.2015 -7.2015 -7.1095 -7.1095 -4.9922 -4.9922 -4.9701 -4.9701 -1.0112 -1.0112 -0.6111 -0.6111 -0.4726 -0.4726 -0.4294 -0.4294 0.7937 0.7937 0.8651 0.8651 0.8853 0.8853 1.0327 1.0327 1.1111 1.1111 1.1781 1.1781 1.5785 1.5785 1.6531 1.6531 3.4299 3.4299 3.4978 3.4978 4.0092 4.0092 4.1785 4.1785 4.2486 4.2486 4.4282 4.4282 4.5369 4.5369 4.6893 4.6893 4.7382 4.7382 4.8910 4.8910 4.9472 4.9472 5.0371 5.0371 5.0805 5.0805 5.1547 5.1547 5.1709 5.1709 5.1983 5.1983 5.3221 5.3221 5.5538 5.5538 5.6332 5.6332 5.6462 5.6462 5.7161 5.7161 5.8953 5.8953 10.3684 10.3684 10.9118 10.9118 11.5315 11.5315 11.8233 11.8233 13.5615 13.5615 13.7067 13.7067 13.9996 13.9996 14.3319 14.3319 14.4149 14.4149 14.5660 14.5660 14.6387 14.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1489 ( 8110 PWs) bands (ev): -25.5601 -25.5601 -25.5598 -25.5598 -14.7961 -14.7961 -14.7867 -14.7867 -12.2160 -12.2160 -12.1923 -12.1923 -11.8381 -11.8381 -11.8051 -11.8051 -11.5997 -11.5997 -11.5527 -11.5527 -10.4741 -10.4741 -10.4113 -10.4113 -10.3720 -10.3720 -10.3319 -10.3319 -8.3303 -8.3303 -8.2878 -8.2878 -7.2865 -7.2865 -7.2462 -7.2462 -7.1884 -7.1884 -7.1276 -7.1276 -4.9864 -4.9864 -4.9752 -4.9752 -0.9197 -0.9197 -0.7208 -0.7208 -0.4629 -0.4629 -0.4415 -0.4415 0.8023 0.8023 0.8376 0.8376 0.9336 0.9336 1.0297 1.0297 1.1078 1.1078 1.1668 1.1668 1.5990 1.5990 1.6370 1.6370 3.4515 3.4515 3.4841 3.4841 4.0505 4.0505 4.1197 4.1197 4.3647 4.3647 4.4664 4.4664 4.5284 4.5284 4.6548 4.6548 4.7339 4.7339 4.8610 4.8610 4.9127 4.9127 4.9478 4.9478 5.0245 5.0245 5.0776 5.0776 5.2290 5.2290 5.2539 5.2539 5.3880 5.3880 5.4972 5.4972 5.6816 5.6816 5.7120 5.7120 5.7192 5.7192 5.8390 5.8390 10.5055 10.5055 10.7763 10.7763 11.6034 11.6034 11.7493 11.7493 13.6436 13.6436 13.7309 13.7309 14.1003 14.1003 14.3006 14.3006 14.3459 14.3460 14.4600 14.4600 14.5504 14.5504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8114 PWs) bands (ev): -25.5587 -25.5587 -25.5582 -25.5582 -14.3230 -14.3230 -14.3009 -14.3009 -13.0456 -13.0456 -13.0391 -13.0391 -11.9293 -11.9293 -11.8901 -11.8901 -11.3593 -11.3593 -11.2821 -11.2821 -10.6804 -10.6804 -10.6688 -10.6688 -10.3976 -10.3976 -10.3736 -10.3736 -8.3274 -8.3274 -8.2758 -8.2758 -7.2976 -7.2976 -7.2356 -7.2356 -7.1535 -7.1535 -7.1419 -7.1419 -3.8406 -3.8406 -3.7995 -3.7995 -1.4989 -1.4989 -1.4774 -1.4774 -0.2365 -0.2365 -0.1197 -0.1197 0.7507 0.7507 0.8541 0.8541 1.1763 1.1763 1.2181 1.2181 1.2718 1.2718 1.4034 1.4034 1.9088 1.9088 1.9756 1.9756 3.1169 3.1169 3.1195 3.1195 3.3158 3.3158 3.6264 3.6264 3.9566 3.9566 4.0749 4.0749 4.1821 4.1821 4.5378 4.5378 4.8334 4.8334 4.8765 4.8765 4.9506 4.9506 5.0127 5.0127 5.0866 5.0866 5.0982 5.0982 5.2033 5.2033 5.3595 5.3595 5.4355 5.4355 5.4868 5.4868 5.6518 5.6518 5.7544 5.7544 5.7592 5.7592 5.8953 5.8953 11.1074 11.1074 11.3498 11.3498 11.5135 11.5135 11.6539 11.6539 13.5078 13.5078 13.7873 13.7873 14.1264 14.1264 14.5194 14.5194 14.7636 14.7637 14.8251 14.8251 14.9012 14.9012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1489 ( 8134 PWs) bands (ev): -25.5586 -25.5586 -25.5584 -25.5584 -14.3175 -14.3175 -14.3064 -14.3064 -13.0445 -13.0445 -13.0411 -13.0411 -11.9182 -11.9182 -11.8983 -11.8983 -11.3389 -11.3389 -11.3007 -11.3007 -10.6931 -10.6931 -10.6853 -10.6853 -10.3778 -10.3778 -10.3651 -10.3651 -8.3168 -8.3168 -8.2914 -8.2914 -7.2982 -7.2982 -7.2596 -7.2596 -7.1464 -7.1464 -7.1213 -7.1213 -3.8308 -3.8308 -3.8100 -3.8100 -1.4951 -1.4951 -1.4844 -1.4844 -0.2055 -0.2055 -0.1472 -0.1472 0.7713 0.7713 0.8226 0.8226 1.2214 1.2214 1.2305 1.2305 1.2624 1.2624 1.3350 1.3350 1.9445 1.9445 1.9738 1.9738 3.1198 3.1198 3.1229 3.1229 3.3819 3.3819 3.5328 3.5328 3.9865 3.9865 4.0448 4.0448 4.2823 4.2823 4.4634 4.4634 4.7957 4.7957 4.8288 4.8288 4.8880 4.8880 4.9312 4.9312 5.1737 5.1737 5.1842 5.1842 5.2562 5.2562 5.3477 5.3477 5.5275 5.5275 5.5338 5.5338 5.6046 5.6046 5.6993 5.6993 5.7775 5.7775 5.8452 5.8452 11.1680 11.1680 11.2896 11.2896 11.5490 11.5490 11.6178 11.6178 13.5881 13.5881 13.7469 13.7469 14.1798 14.1798 14.3737 14.3737 14.7315 14.7315 14.7520 14.7520 15.0070 15.0070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8178 PWs) bands (ev): -25.5590 -25.5590 -25.5585 -25.5585 -14.4443 -14.4443 -14.4382 -14.4382 -12.8521 -12.8521 -12.8046 -12.8046 -11.9253 -11.9253 -11.9235 -11.9235 -11.3851 -11.3851 -11.3781 -11.3781 -10.7190 -10.7190 -10.5734 -10.5734 -10.3691 -10.3691 -10.3088 -10.3088 -8.3497 -8.3497 -8.2562 -8.2562 -7.3079 -7.3079 -7.2321 -7.2321 -7.1896 -7.1896 -7.0986 -7.0986 -4.1039 -4.1039 -4.0414 -4.0414 -1.4126 -1.4126 -1.2994 -1.2994 -0.2721 -0.2721 -0.2191 -0.2191 0.6569 0.6569 0.7711 0.7711 1.1288 1.1288 1.2205 1.2205 1.3467 1.3467 1.4147 1.4147 2.1604 2.1604 2.2312 2.2312 2.6514 2.6514 2.6773 2.6773 3.5697 3.5697 3.8403 3.8403 4.1295 4.1295 4.1703 4.1703 4.4236 4.4236 4.7594 4.7594 4.8403 4.8403 4.8607 4.8607 4.9030 4.9030 4.9424 4.9424 5.0348 5.0348 5.0698 5.0698 5.1319 5.1319 5.1643 5.1643 5.4261 5.4261 5.6581 5.6581 5.6736 5.6736 5.6909 5.6909 5.7606 5.7606 5.9259 5.9259 10.9489 10.9489 11.2272 11.2272 11.5713 11.5713 11.7223 11.7223 13.4602 13.4602 13.7092 13.7092 13.9872 13.9872 14.3571 14.3571 14.5059 14.5059 14.5929 14.5929 14.8038 14.8038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1489 ( 8145 PWs) bands (ev): -25.5589 -25.5589 -25.5586 -25.5586 -14.4428 -14.4428 -14.4397 -14.4397 -12.8406 -12.8406 -12.8169 -12.8169 -11.9266 -11.9266 -11.9225 -11.9225 -11.3865 -11.3865 -11.3771 -11.3771 -10.6832 -10.6832 -10.6105 -10.6105 -10.3539 -10.3539 -10.3227 -10.3227 -8.3266 -8.3266 -8.2796 -8.2796 -7.2966 -7.2966 -7.2522 -7.2522 -7.1642 -7.1642 -7.1136 -7.1136 -4.0877 -4.0877 -4.0565 -4.0565 -1.3874 -1.3874 -1.3310 -1.3310 -0.2605 -0.2605 -0.2340 -0.2340 0.6859 0.6859 0.7414 0.7414 1.1987 1.1987 1.2525 1.2525 1.3172 1.3172 1.3452 1.3452 2.1773 2.1773 2.2127 2.2127 2.6614 2.6614 2.6779 2.6779 3.6174 3.6174 3.7432 3.7432 4.1511 4.1511 4.1728 4.1728 4.5524 4.5524 4.7437 4.7437 4.7538 4.7538 4.7969 4.7969 4.8566 4.8566 5.0161 5.0161 5.0299 5.0299 5.0972 5.0972 5.1084 5.1084 5.1666 5.1666 5.5078 5.5078 5.6184 5.6184 5.6821 5.6821 5.7417 5.7417 5.7491 5.7491 5.8644 5.8644 11.0153 11.0153 11.1543 11.1543 11.6090 11.6090 11.6848 11.6848 13.5791 13.5791 13.8395 13.8395 13.8630 13.8630 14.2401 14.2401 14.4124 14.4124 14.5351 14.5351 14.8904 14.8906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8182 PWs) bands (ev): -25.5582 -25.5582 -25.5578 -25.5578 -14.0175 -14.0175 -13.9746 -13.9746 -13.4337 -13.4337 -13.4071 -13.4071 -12.0151 -12.0151 -11.9646 -11.9646 -11.2388 -11.2388 -11.0845 -11.0845 -10.9180 -10.9180 -10.8303 -10.8303 -10.4144 -10.4144 -10.2502 -10.2502 -8.3784 -8.3784 -8.2176 -8.2176 -7.3420 -7.3420 -7.2264 -7.2264 -7.1827 -7.1827 -7.0565 -7.0565 -3.2190 -3.2190 -3.1534 -3.1534 -2.0994 -2.0994 -2.0215 -2.0215 0.0262 0.0262 0.1494 0.1494 0.5076 0.5076 0.5945 0.5945 1.1608 1.1608 1.5733 1.5733 1.7209 1.7209 1.7418 1.7418 1.8865 1.8865 1.9062 1.9062 2.6571 2.6571 2.6649 2.6649 2.8759 2.8759 3.1834 3.1834 4.3491 4.3491 4.3619 4.3619 4.4242 4.4242 4.6809 4.6809 4.7073 4.7073 4.8313 4.8313 4.9199 4.9199 5.0643 5.0643 5.0777 5.0777 5.1290 5.1290 5.1934 5.1934 5.2286 5.2286 5.4437 5.4437 5.5115 5.5115 5.6301 5.6301 5.7851 5.7851 5.8236 5.8236 5.8702 5.8702 11.3289 11.3289 11.4625 11.4625 11.4655 11.4655 11.5131 11.5131 13.4534 13.4534 13.6562 13.6562 14.1406 14.1406 14.4413 14.4414 14.5980 14.5981 14.6453 14.6457 14.8030 14.8030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1489 ( 8156 PWs) bands (ev): -25.5581 -25.5581 -25.5579 -25.5579 -14.0070 -14.0070 -13.9856 -13.9856 -13.4271 -13.4271 -13.4138 -13.4138 -12.0032 -12.0032 -11.9779 -11.9779 -11.2010 -11.2010 -11.1239 -11.1239 -10.8971 -10.8971 -10.8519 -10.8519 -10.3742 -10.3742 -10.2913 -10.2913 -8.3369 -8.3369 -8.2564 -8.2564 -7.3093 -7.3093 -7.2338 -7.2338 -7.1714 -7.1714 -7.0914 -7.0914 -3.2027 -3.2027 -3.1699 -3.1699 -2.0796 -2.0796 -2.0406 -2.0406 0.0560 0.0560 0.1175 0.1175 0.5282 0.5282 0.5716 0.5716 1.2535 1.2535 1.4590 1.4590 1.7269 1.7269 1.7374 1.7374 1.8924 1.8924 1.9087 1.9087 2.6609 2.6609 2.6650 2.6650 2.9422 2.9422 3.0913 3.0913 4.3778 4.3778 4.4094 4.4094 4.4758 4.4758 4.6169 4.6169 4.7327 4.7327 4.8233 4.8233 4.8612 4.8612 4.9169 4.9169 5.1509 5.1509 5.1828 5.1828 5.2459 5.2459 5.2641 5.2641 5.4782 5.4782 5.5611 5.5611 5.6054 5.6054 5.7741 5.7741 5.7861 5.7861 5.8045 5.8045 11.3570 11.3570 11.4245 11.4245 11.4701 11.4701 11.4966 11.4966 13.5964 13.5964 13.7910 13.7910 13.9354 13.9354 14.1187 14.1187 14.6471 14.6471 14.7179 14.7179 14.9391 14.9391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4175 ev ! total energy = -611.56099993 Ry Harris-Foulkes estimate = -611.56099993 Ry estimated scf accuracy < 9.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -173.87120058 Ry hartree contribution = 155.14328234 Ry xc contribution = -173.84903093 Ry ewald contribution = -418.98405077 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file SrxAsO3x2.save init_run : 2.17s CPU 2.30s WALL ( 1 calls) electrons : 109.60s CPU 112.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.65s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 95.20s CPU 96.22s WALL ( 19 calls) sum_band : 12.50s CPU 13.18s WALL ( 19 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 20 calls) v_h : 0.02s CPU 0.01s WALL ( 20 calls) v_xc : 0.14s CPU 0.14s WALL ( 20 calls) newd : 1.54s CPU 2.37s WALL ( 20 calls) mix_rho : 0.14s CPU 0.14s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.25s WALL ( 390 calls) cegterg : 92.58s CPU 93.50s WALL ( 190 calls) Called by sum_band: sum_band:bec : 0.91s CPU 0.89s WALL ( 190 calls) addusdens : 1.13s CPU 1.71s WALL ( 19 calls) Called by *egterg: h_psi : 50.87s CPU 51.43s WALL ( 886 calls) s_psi : 4.51s CPU 4.48s WALL ( 886 calls) g_psi : 0.14s CPU 0.13s WALL ( 686 calls) cdiaghg : 25.46s CPU 25.95s WALL ( 876 calls) cegterg:over : 4.61s CPU 4.48s WALL ( 686 calls) cegterg:upda : 3.57s CPU 3.57s WALL ( 686 calls) cegterg:last : 1.70s CPU 1.70s WALL ( 204 calls) cdiaghg:chol : 1.53s CPU 1.64s WALL ( 876 calls) cdiaghg:inve : 1.24s CPU 1.24s WALL ( 876 calls) cdiaghg:para : 2.16s CPU 2.26s WALL ( 1752 calls) Called by h_psi: h_psi:vloc : 41.05s CPU 41.46s WALL ( 886 calls) h_psi:vnl : 9.62s CPU 9.78s WALL ( 886 calls) add_vuspsi : 4.72s CPU 4.77s WALL ( 886 calls) General routines calbec : 6.72s CPU 6.82s WALL ( 1076 calls) fft : 0.38s CPU 0.35s WALL ( 604 calls) ffts : 0.03s CPU 0.04s WALL ( 156 calls) fftw : 45.19s CPU 45.66s WALL ( 325048 calls) interpolate : 0.13s CPU 0.13s WALL ( 156 calls) Parallel routines fft_scatter : 12.62s CPU 12.91s WALL ( 325808 calls) PWSCF : 1m55.10s CPU 1m59.65s WALL This run was terminated on: 19:21:20 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=