Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:51:24 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 27 26 7 1935 1868 265 Max 28 27 8 1945 1895 274 Sum 1945 1903 511 139631 135317 19309 bravais-lattice index = 14 lattice parameter (alat) = 9.2823 a.u. unit-cell volume = 1398.6587 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 9.282334 celldm(2)= 1.000000 celldm(3)= 2.019340 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 2.019340 ) 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 0.495211 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Mn 15.00 54.93800 Mn( 1.00) F 7.00 18.99840 F( 1.00) C 4.00 12.01070 C( 1.00) O 6.00 15.99940 O( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( 1.0096702 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0096702 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0096702 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0096702 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 1.0096702 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 1.0096702 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1650704), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1650704), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1650704), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1650704), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1650704), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 12) = ( 0.1428571 0.4123930 0.1650704), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1650704), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1650704), wk = 0.0816327 k( 17) = ( -0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 18) = ( -0.1428571 0.4123930 -0.1650704), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( -0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 18) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 139631 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 135317 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 486, 146) NL pseudopotentials 1.13 Mb ( 243, 306) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1935) G-vector shells 0.01 Mb ( 966) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.33 Mb ( 486, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.36 Mb ( 306, 2, 146) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 121.96479, renormalised to 122.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 81.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 26.7 secs total energy = -948.74070609 Ry Harris-Foulkes estimate = -950.81474001 Ry estimated scf accuracy < 2.89059115 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.4 total cpu time spent up to now is 45.9 secs total energy = -945.09830869 Ry Harris-Foulkes estimate = -953.24074973 Ry estimated scf accuracy < 31.76461860 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.7 total cpu time spent up to now is 62.1 secs total energy = -949.29251381 Ry Harris-Foulkes estimate = -950.81289970 Ry estimated scf accuracy < 8.45839516 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.0 total cpu time spent up to now is 75.1 secs total energy = -950.16392162 Ry Harris-Foulkes estimate = -950.25545760 Ry estimated scf accuracy < 0.34978796 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 3.7 total cpu time spent up to now is 89.9 secs total energy = -950.19172418 Ry Harris-Foulkes estimate = -950.22502068 Ry estimated scf accuracy < 0.13417376 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 4.7 total cpu time spent up to now is 103.4 secs total energy = -950.18708110 Ry Harris-Foulkes estimate = -950.20611494 Ry estimated scf accuracy < 0.10007247 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 2.0 total cpu time spent up to now is 115.0 secs total energy = -950.19356894 Ry Harris-Foulkes estimate = -950.19817452 Ry estimated scf accuracy < 0.01281554 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 7.1 total cpu time spent up to now is 134.8 secs total energy = -950.19619900 Ry Harris-Foulkes estimate = -950.19639762 Ry estimated scf accuracy < 0.00062763 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-07, avg # of iterations = 3.2 total cpu time spent up to now is 150.9 secs total energy = -950.19627747 Ry Harris-Foulkes estimate = -950.19640649 Ry estimated scf accuracy < 0.00036441 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 1.9 total cpu time spent up to now is 162.5 secs total energy = -950.19629683 Ry Harris-Foulkes estimate = -950.19631268 Ry estimated scf accuracy < 0.00003138 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 4.0 total cpu time spent up to now is 182.6 secs total energy = -950.19632261 Ry Harris-Foulkes estimate = -950.19633183 Ry estimated scf accuracy < 0.00002727 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 1.2 total cpu time spent up to now is 193.9 secs total energy = -950.19632316 Ry Harris-Foulkes estimate = -950.19632410 Ry estimated scf accuracy < 0.00000741 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-09, avg # of iterations = 3.4 total cpu time spent up to now is 208.8 secs total energy = -950.19632412 Ry Harris-Foulkes estimate = -950.19632486 Ry estimated scf accuracy < 0.00000147 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 4.3 total cpu time spent up to now is 224.3 secs total energy = -950.19632451 Ry Harris-Foulkes estimate = -950.19632460 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 5.1 total cpu time spent up to now is 240.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16883 PWs) bands (ev): -69.5397 -69.5397 -69.5392 -69.5392 -39.3430 -39.3430 -39.3430 -39.3430 -38.1694 -38.1694 -38.1693 -38.1693 -38.1163 -38.1163 -38.1162 -38.1162 -18.6103 -18.6103 -18.5858 -18.5858 -15.8311 -15.8311 -15.8057 -15.8057 -14.7095 -14.7095 -14.6594 -14.6594 -14.5895 -14.5895 -14.5171 -14.5171 -12.5526 -12.5526 -12.5509 -12.5509 -12.5487 -12.5487 -12.5477 -12.5477 -5.2682 -5.2682 -5.1951 -5.1951 -3.6206 -3.6206 -3.3071 -3.3071 -3.1659 -3.1659 -3.1651 -3.1651 -2.0872 -2.0872 -1.2489 -1.2489 0.0644 0.0644 0.0703 0.0703 0.1894 0.1894 0.2198 0.2198 0.4683 0.4683 0.6633 0.6633 2.8222 2.8222 2.9279 2.9279 3.0203 3.0203 3.0414 3.0414 3.1817 3.1817 3.2111 3.2111 3.5828 3.5828 3.7975 3.7975 4.0032 4.0032 4.0450 4.0450 4.1389 4.1389 4.2125 4.2125 4.3480 4.3480 4.3718 4.3718 4.5177 4.5177 4.5227 4.5227 4.6449 4.6449 4.7219 4.7219 4.7667 4.7667 4.8201 4.8201 5.5040 5.5040 5.5684 5.5684 8.8349 8.8349 8.8498 8.8498 8.8593 8.8593 8.8905 8.8905 8.9277 8.9277 8.9367 8.9367 8.9471 8.9471 8.9550 8.9550 9.9500 9.9500 10.0282 10.0282 11.3963 11.3963 11.7237 11.7237 12.0723 12.0723 13.6201 13.6201 13.9035 13.9035 13.9366 13.9366 14.0448 14.0448 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 0.9996 0.9996 0.9992 0.9992 0.9983 0.9983 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1651 ( 16890 PWs) bands (ev): -69.5407 -69.5407 -69.5383 -69.5383 -39.3430 -39.3430 -39.3429 -39.3429 -38.1694 -38.1694 -38.1693 -38.1693 -38.1163 -38.1163 -38.1162 -38.1162 -18.6042 -18.6042 -18.5919 -18.5919 -15.8246 -15.8246 -15.8119 -15.8119 -14.7020 -14.7020 -14.6796 -14.6796 -14.5638 -14.5638 -14.5303 -14.5303 -12.5516 -12.5516 -12.5501 -12.5501 -12.5497 -12.5497 -12.5485 -12.5485 -5.2500 -5.2500 -5.2135 -5.2135 -3.5629 -3.5629 -3.4131 -3.4131 -3.1657 -3.1657 -3.1653 -3.1653 -1.8659 -1.8659 -1.4574 -1.4574 0.1000 0.1000 0.1018 0.1018 0.1593 0.1593 0.1794 0.1794 0.5270 0.5270 0.6201 0.6201 2.9276 2.9276 2.9797 2.9797 3.0630 3.0630 3.0855 3.0855 3.1422 3.1422 3.1707 3.1707 3.5584 3.5584 3.6643 3.6643 4.0108 4.0108 4.0535 4.0535 4.0660 4.0660 4.1179 4.1179 4.4491 4.4491 4.4933 4.4933 4.5457 4.5457 4.5690 4.5690 4.6316 4.6316 4.6960 4.6960 4.7166 4.7166 4.7643 4.7643 5.5187 5.5187 5.5512 5.5512 8.8333 8.8333 8.8493 8.8493 8.8560 8.8560 8.8793 8.8793 8.9284 8.9284 8.9403 8.9403 8.9505 8.9505 8.9523 8.9523 9.9675 9.9675 10.0056 10.0056 11.5425 11.5425 11.8272 11.8272 12.1105 12.1105 12.8900 12.8900 14.0392 14.0393 14.0905 14.0905 14.2083 14.2084 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 0.9996 0.9996 0.9990 0.9990 0.9978 0.9978 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 16867 PWs) bands (ev): -69.5392 -69.5392 -69.5387 -69.5387 -39.3430 -39.3430 -39.3430 -39.3430 -38.1694 -38.1694 -38.1694 -38.1694 -38.1162 -38.1162 -38.1162 -38.1162 -18.6003 -18.6003 -18.5777 -18.5777 -15.8133 -15.8133 -15.7951 -15.7951 -14.7179 -14.7179 -14.6673 -14.6673 -14.6009 -14.6009 -14.5272 -14.5272 -12.5823 -12.5823 -12.5775 -12.5775 -12.5538 -12.5538 -12.5499 -12.5499 -5.2544 -5.2544 -5.1910 -5.1910 -3.5759 -3.5759 -3.2975 -3.2975 -3.1721 -3.1721 -3.1657 -3.1657 -1.9533 -1.9533 -1.2308 -1.2308 0.0574 0.0574 0.1245 0.1245 0.1446 0.1446 0.2558 0.2558 0.4883 0.4883 0.6104 0.6104 2.8054 2.8054 2.9063 2.9063 3.1144 3.1144 3.1849 3.1849 3.2579 3.2579 3.2924 3.2924 3.5440 3.5440 3.7684 3.7684 3.8692 3.8692 3.9754 3.9754 4.0637 4.0637 4.1528 4.1528 4.2066 4.2066 4.3221 4.3221 4.4722 4.4722 4.5432 4.5432 4.5734 4.5734 4.6505 4.6505 4.7114 4.7114 4.7752 4.7752 5.4416 5.4416 5.4805 5.4805 8.8656 8.8656 8.8742 8.8742 8.8885 8.8885 8.9008 8.9008 8.9485 8.9485 8.9631 8.9631 9.0529 9.0529 9.0635 9.0635 10.0320 10.0320 10.1079 10.1079 11.5622 11.5622 12.0091 12.0091 12.0535 12.0535 13.6259 13.6259 13.8418 13.8418 13.9295 13.9295 14.1305 14.1305 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 0.9999 0.9999 0.9981 0.9981 0.9944 0.9944 0.1946 0.1946 0.0998 0.0998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650 0.1651 ( 16895 PWs) bands (ev): -69.5398 -69.5398 -69.5396 -69.5396 -39.3430 -39.3430 -39.3430 -39.3430 -38.1694 -38.1694 -38.1694 -38.1694 -38.1163 -38.1163 -38.1163 -38.1163 -18.5947 -18.5947 -18.5834 -18.5834 -15.8086 -15.8086 -15.7995 -15.7995 -14.7106 -14.7106 -14.6882 -14.6882 -14.5743 -14.5743 -14.5404 -14.5404 -12.5811 -12.5811 -12.5787 -12.5787 -12.5529 -12.5529 -12.5509 -12.5509 -5.2387 -5.2387 -5.2070 -5.2070 -3.5224 -3.5224 -3.3879 -3.3879 -3.1702 -3.1702 -3.1666 -3.1666 -1.7618 -1.7618 -1.4061 -1.4061 0.0585 0.0585 0.0993 0.0993 0.1647 0.1647 0.2241 0.2241 0.5392 0.5392 0.5949 0.5949 2.9140 2.9140 2.9621 2.9621 3.1514 3.1514 3.2142 3.2142 3.2243 3.2243 3.2671 3.2671 3.5152 3.5152 3.6246 3.6246 3.8964 3.8964 3.9738 3.9738 3.9986 3.9986 4.0516 4.0516 4.3218 4.3218 4.4080 4.4080 4.4463 4.4463 4.5560 4.5560 4.6033 4.6033 4.6388 4.6388 4.6942 4.6942 4.7270 4.7270 5.4519 5.4519 5.4716 5.4716 8.8645 8.8645 8.8688 8.8688 8.8859 8.8859 8.8936 8.8936 8.9474 8.9474 8.9551 8.9551 9.0545 9.0545 9.0594 9.0594 10.0536 10.0536 10.0942 10.0942 11.6595 11.6595 11.8732 11.8732 12.3625 12.3625 13.0934 13.0934 13.9464 13.9464 14.0679 14.0679 14.1393 14.1394 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 0.9982 0.9982 0.9969 0.9969 0.1771 0.1771 0.1309 0.1309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 16907 PWs) bands (ev): -69.5410 -69.5410 -69.5395 -69.5395 -39.3431 -39.3431 -39.3430 -39.3430 -38.1696 -38.1696 -38.1695 -38.1695 -38.1163 -38.1163 -38.1163 -38.1163 -18.5777 -18.5777 -18.5593 -18.5593 -15.7744 -15.7744 -15.7681 -15.7681 -14.7351 -14.7351 -14.6815 -14.6815 -14.6293 -14.6293 -14.5535 -14.5535 -12.6587 -12.6587 -12.6352 -12.6352 -12.5585 -12.5585 -12.5538 -12.5538 -5.2266 -5.2266 -5.1814 -5.1814 -3.4800 -3.4800 -3.2815 -3.2815 -3.1782 -3.1782 -3.1540 -3.1540 -1.6312 -1.6312 -1.1711 -1.1711 -0.0240 -0.0240 0.0592 0.0592 0.3003 0.3003 0.3707 0.3707 0.4510 0.4510 0.5965 0.5965 2.7348 2.7348 2.8197 2.8197 3.3194 3.3194 3.3352 3.3352 3.3848 3.3848 3.4550 3.4550 3.4974 3.4974 3.6092 3.6092 3.6907 3.6907 3.7963 3.7963 3.8773 3.8773 3.9899 3.9899 4.0529 4.0529 4.1136 4.1136 4.2616 4.2616 4.5127 4.5127 4.5397 4.5397 4.5821 4.5821 4.7202 4.7202 4.7592 4.7592 5.2956 5.2956 5.2997 5.2997 8.8694 8.8694 8.8856 8.8856 8.9120 8.9120 8.9267 8.9267 8.9884 8.9884 9.0032 9.0032 9.3545 9.3545 9.3601 9.3601 10.1933 10.1933 10.2502 10.2502 11.8129 11.8129 12.0404 12.0404 12.8300 12.8300 13.3287 13.3287 13.7921 13.7921 13.8716 13.8717 13.9107 13.9107 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 0.9999 0.9999 0.9996 0.9996 0.9653 0.9653 0.9031 0.9031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1651 ( 16911 PWs) bands (ev): -69.5407 -69.5407 -69.5399 -69.5399 -39.3431 -39.3431 -39.3430 -39.3430 -38.1695 -38.1695 -38.1695 -38.1695 -38.1163 -38.1163 -38.1163 -38.1163 -18.5732 -18.5732 -18.5640 -18.5640 -15.7727 -15.7727 -15.7695 -15.7695 -14.7282 -14.7282 -14.7055 -14.7055 -14.5998 -14.5998 -14.5660 -14.5660 -12.6528 -12.6528 -12.6411 -12.6411 -12.5574 -12.5574 -12.5550 -12.5550 -5.2154 -5.2154 -5.1929 -5.1929 -3.4377 -3.4377 -3.3395 -3.3395 -3.1729 -3.1729 -3.1604 -3.1604 -1.5044 -1.5044 -1.2745 -1.2745 -0.0332 -0.0332 0.0057 0.0057 0.3147 0.3147 0.3506 0.3506 0.5098 0.5098 0.5802 0.5802 2.8400 2.8400 2.8763 2.8763 3.3079 3.3079 3.3445 3.3445 3.3800 3.3800 3.4478 3.4478 3.4762 3.4762 3.5336 3.5336 3.6679 3.6679 3.7758 3.7758 3.8762 3.8762 3.9228 3.9228 4.0735 4.0735 4.1149 4.1149 4.3410 4.3410 4.4697 4.4697 4.5754 4.5754 4.6307 4.6307 4.6777 4.6777 4.7143 4.7143 5.2993 5.2993 5.3018 5.3018 8.8735 8.8735 8.8792 8.8792 8.9149 8.9149 8.9242 8.9242 8.9893 8.9893 8.9975 8.9975 9.3540 9.3540 9.3609 9.3609 10.2236 10.2236 10.2526 10.2526 11.8527 11.8527 11.9614 11.9614 13.0289 13.0289 13.3325 13.3325 13.7887 13.7887 13.8887 13.8887 14.0818 14.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9997 0.9997 0.9629 0.9629 0.9341 0.9341 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 16949 PWs) bands (ev): -69.5421 -69.5421 -69.5409 -69.5409 -39.3431 -39.3431 -39.3431 -39.3431 -38.1697 -38.1697 -38.1696 -38.1696 -38.1164 -38.1164 -38.1163 -38.1163 -18.5594 -18.5594 -18.5445 -18.5445 -15.7511 -15.7511 -15.7362 -15.7362 -14.7480 -14.7480 -14.6886 -14.6886 -14.6545 -14.6545 -14.5792 -14.5792 -12.7204 -12.7204 -12.6808 -12.6808 -12.5623 -12.5623 -12.5570 -12.5570 -5.2072 -5.2072 -5.1732 -5.1732 -3.4130 -3.4130 -3.2754 -3.2754 -3.1727 -3.1727 -3.1300 -3.1300 -1.3684 -1.3684 -1.0653 -1.0653 -0.1536 -0.1536 0.0953 0.0953 0.3520 0.3520 0.4242 0.4242 0.4803 0.4803 0.6784 0.6784 2.5610 2.5610 2.7011 2.7011 3.1669 3.1669 3.3267 3.3267 3.3575 3.3575 3.5142 3.5142 3.5520 3.5520 3.5973 3.5973 3.6124 3.6124 3.6404 3.6404 3.7985 3.7985 3.8464 3.8464 4.0492 4.0492 4.1285 4.1285 4.2381 4.2381 4.4205 4.4205 4.5166 4.5166 4.5642 4.5642 4.7220 4.7220 4.7926 4.7926 5.1719 5.1719 5.1776 5.1776 8.8649 8.8649 8.8903 8.8903 8.9160 8.9160 8.9410 8.9410 9.0243 9.0243 9.0424 9.0424 9.6117 9.6117 9.6175 9.6175 10.2889 10.2889 10.3379 10.3379 11.7704 11.7704 12.3647 12.3647 13.1149 13.1149 13.2098 13.2098 13.3960 13.3960 13.8783 13.8783 14.1192 14.1192 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 0.9998 0.9998 0.9989 0.9989 0.6643 0.6643 0.3442 0.3442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1651 ( 16893 PWs) bands (ev): -69.5403 -69.5403 -69.5395 -69.5395 -39.3431 -39.3431 -39.3431 -39.3431 -38.1696 -38.1696 -38.1696 -38.1696 -38.1163 -38.1163 -38.1163 -38.1163 -18.5557 -18.5557 -18.5482 -18.5482 -15.7472 -15.7472 -15.7398 -15.7398 -14.7413 -14.7413 -14.7177 -14.7177 -14.6216 -14.6216 -14.5900 -14.5900 -12.7106 -12.7106 -12.6908 -12.6908 -12.5610 -12.5610 -12.5583 -12.5583 -5.1989 -5.1989 -5.1818 -5.1818 -3.3809 -3.3809 -3.3119 -3.3119 -3.1639 -3.1639 -3.1426 -3.1426 -1.2880 -1.2880 -1.1373 -1.1373 -0.1054 -0.1054 0.0169 0.0169 0.4199 0.4199 0.4356 0.4356 0.4786 0.4786 0.6015 0.6015 2.6584 2.6584 2.7223 2.7223 3.2156 3.2156 3.2883 3.2883 3.4031 3.4031 3.4586 3.4586 3.5071 3.5071 3.5785 3.5785 3.6083 3.6083 3.6374 3.6374 3.7676 3.7676 3.8055 3.8055 4.0833 4.0833 4.1231 4.1231 4.2873 4.2873 4.3782 4.3782 4.5784 4.5784 4.6101 4.6101 4.6857 4.6857 4.7191 4.7191 5.1740 5.1740 5.1770 5.1770 8.8786 8.8786 8.8883 8.8883 8.9306 8.9306 8.9396 8.9396 9.0318 9.0318 9.0392 9.0392 9.6178 9.6178 9.6211 9.6211 10.3299 10.3299 10.3499 10.3499 11.8703 11.8703 12.1337 12.1337 13.2569 13.2569 13.3277 13.3277 13.4527 13.4527 13.8667 13.8667 14.0591 14.0592 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 0.9995 0.9995 0.9990 0.9990 0.5338 0.5338 0.3988 0.3988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 16921 PWs) bands (ev): -69.5409 -69.5409 -69.5403 -69.5403 -39.3430 -39.3430 -39.3430 -39.3430 -38.1695 -38.1695 -38.1695 -38.1695 -38.1163 -38.1163 -38.1163 -38.1163 -18.5840 -18.5840 -18.5645 -18.5645 -15.7841 -15.7841 -15.7770 -15.7770 -14.7296 -14.7296 -14.6772 -14.6772 -14.6221 -14.6221 -14.5465 -14.5465 -12.6352 -12.6352 -12.6171 -12.6171 -12.5586 -12.5586 -12.5556 -12.5556 -5.2336 -5.2336 -5.1841 -5.1841 -3.5044 -3.5044 -3.2832 -3.2832 -3.1788 -3.1788 -3.1617 -3.1617 -1.7189 -1.7189 -1.1920 -1.1920 0.0106 0.0106 0.0432 0.0432 0.2585 0.2585 0.3470 0.3470 0.5236 0.5236 0.5351 0.5351 2.7739 2.7739 2.8405 2.8405 3.2185 3.2185 3.3097 3.3097 3.4083 3.4083 3.4428 3.4428 3.4965 3.4965 3.6404 3.6404 3.7167 3.7167 3.8932 3.8932 3.9380 3.9380 4.0393 4.0393 4.0904 4.0904 4.1868 4.1868 4.2494 4.2494 4.4696 4.4696 4.5701 4.5701 4.6308 4.6308 4.6927 4.6927 4.7681 4.7681 5.3289 5.3289 5.3475 5.3475 8.8849 8.8849 8.8961 8.8961 8.9139 8.9139 8.9319 8.9319 8.9718 8.9718 9.0001 9.0001 9.2283 9.2283 9.2434 9.2434 10.1531 10.1531 10.2143 10.2143 11.8271 11.8271 11.9441 11.9441 12.6071 12.6071 13.4557 13.4557 13.8001 13.8001 13.9511 13.9511 14.0919 14.0919 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 0.9998 0.9998 0.9994 0.9994 0.9895 0.9895 0.9216 0.9216 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1651 ( 16891 PWs) bands (ev): -69.5397 -69.5397 -69.5397 -69.5397 -39.3430 -39.3430 -39.3430 -39.3430 -38.1695 -38.1695 -38.1695 -38.1695 -38.1163 -38.1163 -38.1163 -38.1163 -18.5792 -18.5792 -18.5694 -18.5694 -15.7821 -15.7821 -15.7786 -15.7786 -14.7227 -14.7227 -14.7003 -14.7003 -14.5933 -14.5933 -14.5593 -14.5593 -12.6307 -12.6307 -12.6217 -12.6217 -12.5579 -12.5579 -12.5564 -12.5564 -5.2214 -5.2214 -5.1966 -5.1966 -3.4587 -3.4587 -3.3501 -3.3501 -3.1748 -3.1748 -3.1653 -3.1653 -1.5749 -1.5749 -1.3120 -1.3120 -0.0108 -0.0108 0.0010 0.0010 0.2787 0.2787 0.3232 0.3232 0.5481 0.5481 0.5578 0.5578 2.8788 2.8788 2.9033 2.9033 3.2407 3.2407 3.2861 3.2861 3.3847 3.3847 3.4409 3.4409 3.4814 3.4814 3.5590 3.5590 3.7082 3.7082 3.8430 3.8430 3.9298 3.9298 3.9827 3.9827 4.1124 4.1124 4.1710 4.1710 4.3513 4.3513 4.4845 4.4845 4.5666 4.5666 4.6560 4.6560 4.6811 4.6811 4.7074 4.7074 5.3366 5.3366 5.3465 5.3465 8.8878 8.8878 8.8993 8.8993 8.9188 8.9188 8.9337 8.9337 8.9758 8.9758 8.9988 8.9988 9.2341 9.2341 9.2445 9.2445 10.1804 10.1804 10.2145 10.2145 11.8449 11.8449 11.9040 11.9040 12.8434 12.8434 13.3277 13.3277 13.8982 13.8982 13.9713 13.9713 14.0570 14.0570 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 0.9999 0.9999 0.9998 0.9998 0.9994 0.9994 0.9859 0.9859 0.9281 0.9281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 16880 PWs) bands (ev): -69.5403 -69.5403 -69.5388 -69.5388 -39.3431 -39.3431 -39.3430 -39.3430 -38.1696 -38.1696 -38.1695 -38.1695 -38.1163 -38.1163 -38.1163 -38.1163 -18.5635 -18.5635 -18.5478 -18.5478 -15.7534 -15.7534 -15.7461 -15.7461 -14.7400 -14.7400 -14.6821 -14.6821 -14.6547 -14.6547 -14.5785 -14.5785 -12.7002 -12.7002 -12.6644 -12.6644 -12.5670 -12.5670 -12.5634 -12.5634 -5.2099 -5.2099 -5.1748 -5.1748 -3.4185 -3.4185 -3.2684 -3.2684 -3.1821 -3.1821 -3.1477 -3.1477 -1.3836 -1.3836 -1.1099 -1.1099 -0.1607 -0.1607 0.0490 0.0490 0.4065 0.4065 0.4294 0.4294 0.4646 0.4646 0.6019 0.6019 2.6619 2.6619 2.7172 2.7172 3.2100 3.2100 3.2545 3.2545 3.3508 3.3508 3.4761 3.4761 3.5113 3.5113 3.6321 3.6321 3.6861 3.6861 3.7467 3.7467 3.8924 3.8924 3.9614 3.9614 4.0341 4.0341 4.0570 4.0570 4.1488 4.1488 4.4587 4.4587 4.4856 4.4856 4.5963 4.5963 4.7019 4.7019 4.7871 4.7871 5.1750 5.1750 5.1945 5.1945 8.8960 8.8960 8.9272 8.9272 8.9862 8.9862 8.9886 8.9886 9.0287 9.0287 9.0612 9.0612 9.4657 9.4657 9.4742 9.4742 10.2749 10.2749 10.3168 10.3168 11.8801 11.8801 12.1944 12.1944 13.2339 13.2339 13.2855 13.2855 13.6132 13.6132 13.6685 13.6685 13.8596 13.8597 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 0.9996 0.9996 0.9702 0.9702 0.9646 0.9646 0.5898 0.5898 0.1164 0.1164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1651 ( 16906 PWs) bands (ev): -69.5405 -69.5405 -69.5401 -69.5401 -39.3431 -39.3431 -39.3431 -39.3431 -38.1696 -38.1696 -38.1696 -38.1696 -38.1163 -38.1163 -38.1163 -38.1163 -18.5596 -18.5596 -18.5518 -18.5518 -15.7514 -15.7514 -15.7477 -15.7477 -14.7339 -14.7339 -14.7116 -14.7116 -14.6208 -14.6208 -14.5893 -14.5893 -12.6913 -12.6913 -12.6734 -12.6734 -12.5661 -12.5661 -12.5643 -12.5643 -5.2013 -5.2013 -5.1837 -5.1837 -3.3845 -3.3845 -3.3092 -3.3092 -3.1752 -3.1752 -3.1571 -3.1571 -1.3027 -1.3027 -1.1656 -1.1656 -0.1362 -0.1362 -0.0343 -0.0343 0.4141 0.4141 0.4348 0.4348 0.4989 0.4989 0.5757 0.5757 2.7524 2.7524 2.7767 2.7767 3.2231 3.2231 3.2403 3.2403 3.3288 3.3288 3.4575 3.4575 3.4909 3.4909 3.5296 3.5296 3.7230 3.7230 3.7559 3.7559 3.8819 3.8819 3.9063 3.9063 4.0236 4.0236 4.0455 4.0455 4.2437 4.2437 4.3902 4.3902 4.5727 4.5727 4.6263 4.6263 4.6765 4.6765 4.7220 4.7220 5.1820 5.1820 5.1928 5.1928 8.8941 8.8941 8.9201 8.9201 8.9836 8.9836 8.9873 8.9873 9.0251 9.0251 9.0549 9.0549 9.4638 9.4638 9.4696 9.4696 10.3059 10.3059 10.3290 10.3290 11.9338 11.9338 12.0801 12.0801 13.3328 13.3328 13.3656 13.3656 13.6492 13.6492 13.7201 13.7201 13.9782 13.9782 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 0.9998 0.9998 0.9752 0.9752 0.9678 0.9678 0.6517 0.6517 0.1734 0.1734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 16916 PWs) bands (ev): -69.5414 -69.5414 -69.5398 -69.5398 -39.3431 -39.3431 -39.3431 -39.3431 -38.1697 -38.1697 -38.1696 -38.1696 -38.1163 -38.1163 -38.1163 -38.1163 -18.5543 -18.5543 -18.5404 -18.5404 -15.7419 -15.7419 -15.7291 -15.7291 -14.7427 -14.7427 -14.6798 -14.6798 -14.6720 -14.6720 -14.5974 -14.5974 -12.7292 -12.7292 -12.6851 -12.6851 -12.5707 -12.5707 -12.5671 -12.5671 -5.2001 -5.2001 -5.1703 -5.1703 -3.3833 -3.3833 -3.2621 -3.2621 -3.1806 -3.1806 -3.1390 -3.1390 -1.2365 -1.2365 -1.0184 -1.0184 -0.2669 -0.2669 0.0593 0.0593 0.3855 0.3855 0.4749 0.4749 0.5134 0.5134 0.6513 0.6513 2.5502 2.5502 2.6491 2.6491 3.1056 3.1056 3.1519 3.1519 3.3330 3.3330 3.4748 3.4748 3.5199 3.5199 3.5547 3.5547 3.6694 3.6694 3.7964 3.7964 3.8673 3.8673 3.9084 3.9084 4.0490 4.0490 4.1075 4.1075 4.1797 4.1797 4.4136 4.4136 4.5291 4.5291 4.5631 4.5631 4.7294 4.7294 4.7734 4.7734 5.1063 5.1063 5.1125 5.1125 8.8940 8.8940 8.9271 8.9271 8.9993 8.9993 9.0139 9.0139 9.0375 9.0375 9.0820 9.0820 9.5826 9.5826 9.5923 9.5923 10.3176 10.3176 10.3483 10.3483 11.8672 11.8672 12.3666 12.3666 13.1692 13.1692 13.2692 13.2692 13.4080 13.4080 13.6729 13.6729 14.0754 14.0754 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 0.9996 0.9996 0.9258 0.9258 0.8104 0.8104 0.4290 0.4290 0.0278 0.0278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.1651 ( 16897 PWs) bands (ev): -69.5402 -69.5402 -69.5400 -69.5400 -39.3431 -39.3431 -39.3431 -39.3431 -38.1696 -38.1696 -38.1696 -38.1696 -38.1163 -38.1163 -38.1163 -38.1163 -18.5509 -18.5509 -18.5439 -18.5439 -15.7385 -15.7385 -15.7321 -15.7321 -14.7372 -14.7372 -14.7154 -14.7154 -14.6336 -14.6336 -14.6060 -14.6060 -12.7182 -12.7182 -12.6962 -12.6962 -12.5698 -12.5698 -12.5680 -12.5680 -5.1928 -5.1928 -5.1779 -5.1779 -3.3547 -3.3547 -3.2937 -3.2937 -3.1719 -3.1719 -3.1510 -3.1510 -1.1782 -1.1782 -1.0696 -1.0696 -0.1941 -0.1941 -0.0332 -0.0332 0.4274 0.4274 0.4693 0.4693 0.5209 0.5209 0.5967 0.5967 2.6438 2.6438 2.6854 2.6854 3.1422 3.1422 3.1641 3.1641 3.3543 3.3543 3.4317 3.4317 3.4447 3.4447 3.4687 3.4687 3.7008 3.7008 3.7732 3.7732 3.8462 3.8462 3.8905 3.8905 4.0826 4.0826 4.1082 4.1082 4.2342 4.2342 4.3535 4.3535 4.5918 4.5918 4.6111 4.6111 4.6920 4.6920 4.7170 4.7170 5.1072 5.1072 5.1134 5.1134 8.8984 8.8984 8.9254 8.9254 9.0012 9.0012 9.0140 9.0140 9.0388 9.0388 9.0810 9.0810 9.5873 9.5873 9.5920 9.5920 10.3477 10.3477 10.3646 10.3646 11.9515 11.9515 12.1752 12.1752 13.3045 13.3045 13.3511 13.3511 13.4467 13.4467 13.6858 13.6858 14.1007 14.1007 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 0.9996 0.9996 0.9157 0.9157 0.8082 0.8082 0.4058 0.4058 0.0299 0.0299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 16893 PWs) bands (ev): -69.5404 -69.5404 -69.5396 -69.5396 -39.3431 -39.3431 -39.3431 -39.3431 -38.1697 -38.1697 -38.1696 -38.1696 -38.1163 -38.1163 -38.1163 -38.1163 -18.5521 -18.5521 -18.5386 -18.5386 -15.7341 -15.7341 -15.7292 -15.7292 -14.7292 -14.7292 -14.6917 -14.6917 -14.6637 -14.6637 -14.6178 -14.6178 -12.7274 -12.7274 -12.6811 -12.6811 -12.5795 -12.5795 -12.5781 -12.5781 -5.1955 -5.1955 -5.1688 -5.1688 -3.3593 -3.3593 -3.2435 -3.2435 -3.1944 -3.1944 -3.1583 -3.1583 -1.0803 -1.0803 -1.0355 -1.0355 -0.3789 -0.3789 0.0165 0.0165 0.4747 0.4747 0.5026 0.5026 0.5215 0.5215 0.5689 0.5689 2.6010 2.6010 2.6130 2.6130 2.9617 2.9617 3.1542 3.1542 3.3874 3.3874 3.4052 3.4052 3.4995 3.4995 3.5610 3.5610 3.6674 3.6674 3.9283 3.9283 3.9599 3.9599 3.9770 3.9770 4.0050 4.0050 4.0618 4.0618 4.0966 4.0966 4.4436 4.4436 4.5075 4.5075 4.6069 4.6069 4.7085 4.7085 4.7620 4.7620 5.0530 5.0530 5.0659 5.0659 8.8877 8.8877 8.9265 8.9265 9.0277 9.0277 9.0822 9.0822 9.2065 9.2065 9.2148 9.2148 9.4504 9.4504 9.4552 9.4552 10.3255 10.3255 10.3413 10.3413 12.0482 12.0482 12.2361 12.2361 13.3080 13.3080 13.4083 13.4083 13.4999 13.4999 13.6059 13.6059 13.7351 13.7351 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 0.9996 0.9996 0.6071 0.6071 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2857 0.4949 0.1651 ( 16907 PWs) bands (ev): -69.5408 -69.5408 -69.5401 -69.5401 -39.3431 -39.3431 -39.3431 -39.3431 -38.1697 -38.1697 -38.1696 -38.1696 -38.1163 -38.1163 -38.1163 -38.1163 -18.5488 -18.5488 -18.5420 -18.5420 -15.7327 -15.7327 -15.7302 -15.7302 -14.7270 -14.7270 -14.7125 -14.7125 -14.6410 -14.6410 -14.6223 -14.6223 -12.7159 -12.7159 -12.6927 -12.6927 -12.5791 -12.5791 -12.5785 -12.5785 -5.1889 -5.1889 -5.1756 -5.1756 -3.3323 -3.3323 -3.2742 -3.2742 -3.1864 -3.1864 -3.1679 -3.1679 -1.0650 -1.0650 -1.0382 -1.0382 -0.2916 -0.2916 -0.0937 -0.0937 0.4478 0.4478 0.4756 0.4756 0.5481 0.5481 0.5842 0.5842 2.6839 2.6839 2.6898 2.6898 3.0151 3.0151 3.1074 3.1074 3.3526 3.3526 3.4151 3.4151 3.4393 3.4393 3.4637 3.4637 3.7056 3.7056 3.8141 3.8141 3.9659 3.9659 3.9796 3.9796 4.0403 4.0403 4.0741 4.0741 4.1837 4.1837 4.3511 4.3511 4.5928 4.5928 4.6371 4.6371 4.6866 4.6866 4.7141 4.7141 5.0579 5.0579 5.0677 5.0677 8.8821 8.8821 8.9198 8.9198 9.0318 9.0318 9.0723 9.0723 9.2056 9.2056 9.2140 9.2140 9.4489 9.4489 9.4545 9.4545 10.3505 10.3505 10.3592 10.3592 12.0733 12.0733 12.1605 12.1605 13.3813 13.3813 13.4115 13.4115 13.5828 13.5828 13.6370 13.6370 13.8396 13.8396 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 0.9998 0.9998 0.5332 0.5332 0.0550 0.0550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.4124-0.0000 ( 16880 PWs) bands (ev): -69.5403 -69.5403 -69.5388 -69.5388 -39.3431 -39.3431 -39.3430 -39.3430 -38.1696 -38.1696 -38.1695 -38.1695 -38.1163 -38.1163 -38.1163 -38.1163 -18.5635 -18.5635 -18.5478 -18.5478 -15.7533 -15.7533 -15.7461 -15.7461 -14.7400 -14.7400 -14.6821 -14.6821 -14.6547 -14.6547 -14.5785 -14.5785 -12.7002 -12.7002 -12.6645 -12.6645 -12.5667 -12.5667 -12.5636 -12.5636 -5.2100 -5.2100 -5.1747 -5.1747 -3.4188 -3.4188 -3.2672 -3.2672 -3.1810 -3.1810 -3.1496 -3.1496 -1.3837 -1.3837 -1.1086 -1.1086 -0.1648 -0.1648 0.0361 0.0361 0.4227 0.4227 0.4329 0.4329 0.4656 0.4656 0.6034 0.6034 2.6462 2.6462 2.7177 2.7177 3.1957 3.1957 3.2116 3.2116 3.4175 3.4175 3.4799 3.4799 3.4921 3.4921 3.6210 3.6210 3.7449 3.7449 3.7673 3.7673 3.8797 3.8797 3.9027 3.9027 3.9887 3.9887 4.0761 4.0761 4.1816 4.1816 4.4703 4.4703 4.5019 4.5019 4.6281 4.6281 4.6702 4.6702 4.7883 4.7883 5.1671 5.1671 5.1861 5.1861 8.8994 8.8994 8.9210 8.9210 8.9691 8.9691 9.0010 9.0010 9.0093 9.0093 9.0633 9.0633 9.4741 9.4741 9.4865 9.4865 10.2788 10.2788 10.3174 10.3174 11.8835 11.8835 12.1874 12.1874 13.2183 13.2183 13.3291 13.3291 13.6042 13.6042 13.6383 13.6383 13.8564 13.8564 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 0.9999 0.9999 0.9997 0.9997 0.9914 0.9914 0.9166 0.9166 0.8570 0.8570 0.1017 0.1017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1429 0.4124-0.1651 ( 16906 PWs) bands (ev): -69.5405 -69.5405 -69.5401 -69.5401 -39.3431 -39.3431 -39.3431 -39.3431 -38.1696 -38.1696 -38.1696 -38.1696 -38.1163 -38.1163 -38.1163 -38.1163 -18.5596 -18.5596 -18.5518 -18.5518 -15.7514 -15.7514 -15.7477 -15.7477 -14.7339 -14.7339 -14.7116 -14.7116 -14.6208 -14.6208 -14.5893 -14.5893 -12.6913 -12.6913 -12.6734 -12.6734 -12.5660 -12.5660 -12.5644 -12.5644 -5.2013 -5.2013 -5.1837 -5.1837 -3.3846 -3.3846 -3.3088 -3.3088 -3.1743 -3.1743 -3.1582 -3.1582 -1.3025 -1.3025 -1.1646 -1.1646 -0.1409 -0.1409 -0.0436 -0.0436 0.4197 0.4197 0.4435 0.4435 0.4997 0.4997 0.5797 0.5797 2.7384 2.7384 2.7694 2.7694 3.1969 3.1969 3.2322 3.2322 3.3918 3.3918 3.4481 3.4481 3.4780 3.4780 3.5135 3.5135 3.7494 3.7494 3.8030 3.8030 3.8292 3.8292 3.9087 3.9087 3.9913 3.9913 4.0563 4.0563 4.2632 4.2632 4.3979 4.3979 4.5873 4.5873 4.6387 4.6387 4.6610 4.6610 4.7246 4.7246 5.1736 5.1736 5.1844 5.1844 8.8952 8.8952 8.9179 8.9179 8.9715 8.9715 8.9941 8.9941 9.0085 9.0085 9.0535 9.0535 9.4716 9.4716 9.4810 9.4810 10.3085 10.3085 10.3306 10.3306 11.9363 11.9363 12.0777 12.0777 13.3651 13.3651 13.4276 13.4276 13.5833 13.5833 13.6141 13.6141 14.0296 14.0296 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 0.9998 0.9998 0.9897 0.9897 0.9480 0.9480 0.8639 0.8639 0.1887 0.1887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.0336 ev ! total energy = -950.19632455 Ry Harris-Foulkes estimate = -950.19632455 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -475.08353196 Ry hartree contribution = 302.60238359 Ry xc contribution = -178.65041578 Ry ewald contribution = -599.06281625 Ry smearing contrib. (-TS) = -0.00194414 Ry convergence has been achieved in 15 iterations Writing output data file BaMnCO3F2.save init_run : 4.65s CPU 4.80s WALL ( 1 calls) electrons : 229.96s CPU 232.03s WALL ( 1 calls) Called by init_run: wfcinit : 4.20s CPU 4.27s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 202.57s CPU 204.27s WALL ( 15 calls) sum_band : 25.95s CPU 26.24s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.09s WALL ( 16 calls) newd : 1.24s CPU 1.25s WALL ( 16 calls) mix_rho : 0.10s CPU 0.11s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.41s WALL ( 558 calls) cegterg : 198.01s CPU 199.57s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.20s WALL ( 270 calls) addusdens : 0.58s CPU 0.60s WALL ( 15 calls) Called by *egterg: h_psi : 120.42s CPU 121.73s WALL ( 1299 calls) s_psi : 7.15s CPU 7.14s WALL ( 1299 calls) g_psi : 0.16s CPU 0.19s WALL ( 1011 calls) cdiaghg : 48.77s CPU 48.89s WALL ( 1281 calls) cegterg:over : 9.60s CPU 9.67s WALL ( 1011 calls) cegterg:upda : 7.12s CPU 7.11s WALL ( 1011 calls) cegterg:last : 2.64s CPU 2.68s WALL ( 270 calls) cdiaghg:chol : 2.13s CPU 2.15s WALL ( 1281 calls) cdiaghg:inve : 1.75s CPU 1.70s WALL ( 1281 calls) cdiaghg:para : 3.42s CPU 3.54s WALL ( 2562 calls) Called by h_psi: h_psi:vloc : 103.34s CPU 104.61s WALL ( 1299 calls) h_psi:vnl : 16.71s CPU 16.78s WALL ( 1299 calls) add_vuspsi : 8.12s CPU 8.09s WALL ( 1299 calls) General routines calbec : 11.87s CPU 12.00s WALL ( 1569 calls) fft : 0.23s CPU 0.25s WALL ( 480 calls) ffts : 0.07s CPU 0.07s WALL ( 124 calls) fftw : 119.26s CPU 120.68s WALL ( 486408 calls) interpolate : 0.13s CPU 0.14s WALL ( 124 calls) Parallel routines fft_scatter : 70.28s CPU 71.39s WALL ( 487012 calls) PWSCF : 4m 5.49s CPU 4m11.62s WALL This run was terminated on: 5:55:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=