Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 8:19 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 71 71 19 2489 2433 351 Max 72 72 20 2494 2445 354 Sum 2587 2563 703 89687 87825 12681 bravais-lattice index = 14 lattice parameter (alat) = 10.7601 a.u. unit-cell volume = 910.6381 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 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)= 10.760100 celldm(2)= 1.000000 celldm(3)= 0.844046 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.844046 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.184769 ) 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 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) O 6.00 15.99940 O( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4220232 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4220232 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4220232 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4220232 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4220232 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4220232 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4220232 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4220232 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4220232 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4220232 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4220232 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4220232 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2369538), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4739076), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2369538), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4739076), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2369538), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4739076), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2369538), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4739076), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2369538), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4739076), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 89687 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 87825 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 626, 104) NL pseudopotentials 1.06 Mb ( 313, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2492) G-vector shells 0.01 Mb ( 1195) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.97 Mb ( 626, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.70 Mb ( 222, 2, 104) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 85.96487, renormalised to 86.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 57.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 12.3 secs total energy = -725.75043635 Ry Harris-Foulkes estimate = -731.49155860 Ry estimated scf accuracy < 6.89449130 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-03, avg # of iterations = 3.3 total cpu time spent up to now is 21.7 secs total energy = -723.57243586 Ry Harris-Foulkes estimate = -745.91969335 Ry estimated scf accuracy < 83.28338023 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-03, avg # of iterations = 3.3 total cpu time spent up to now is 30.1 secs total energy = -730.31422132 Ry Harris-Foulkes estimate = -730.53978198 Ry estimated scf accuracy < 0.58704449 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 5.6 total cpu time spent up to now is 37.5 secs total energy = -730.35846277 Ry Harris-Foulkes estimate = -730.39063437 Ry estimated scf accuracy < 0.05433143 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 6.5 total cpu time spent up to now is 49.6 secs total energy = -730.40550139 Ry Harris-Foulkes estimate = -730.44219553 Ry estimated scf accuracy < 0.11113951 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-05, avg # of iterations = 3.7 total cpu time spent up to now is 56.1 secs total energy = -730.40392290 Ry Harris-Foulkes estimate = -730.41397546 Ry estimated scf accuracy < 0.01561191 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 5.4 total cpu time spent up to now is 66.5 secs total energy = -730.41366867 Ry Harris-Foulkes estimate = -730.41862840 Ry estimated scf accuracy < 0.01256069 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 1.2 total cpu time spent up to now is 72.0 secs total energy = -730.41355188 Ry Harris-Foulkes estimate = -730.41440185 Ry estimated scf accuracy < 0.00251680 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-06, avg # of iterations = 3.9 total cpu time spent up to now is 80.7 secs total energy = -730.41520893 Ry Harris-Foulkes estimate = -730.41527587 Ry estimated scf accuracy < 0.00030678 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-07, avg # of iterations = 1.4 total cpu time spent up to now is 86.2 secs total energy = -730.41519428 Ry Harris-Foulkes estimate = -730.41521965 Ry estimated scf accuracy < 0.00012550 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.6 total cpu time spent up to now is 92.8 secs total energy = -730.41520419 Ry Harris-Foulkes estimate = -730.41521033 Ry estimated scf accuracy < 0.00002395 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-08, avg # of iterations = 2.7 total cpu time spent up to now is 98.8 secs total energy = -730.41520337 Ry Harris-Foulkes estimate = -730.41520553 Ry estimated scf accuracy < 0.00000831 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-09, avg # of iterations = 3.3 total cpu time spent up to now is 106.2 secs total energy = -730.41520543 Ry Harris-Foulkes estimate = -730.41520549 Ry estimated scf accuracy < 0.00000038 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 4.9 total cpu time spent up to now is 113.7 secs total energy = -730.41520548 Ry Harris-Foulkes estimate = -730.41520551 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.1 total cpu time spent up to now is 119.6 secs total energy = -730.41520547 Ry Harris-Foulkes estimate = -730.41520550 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-11, avg # of iterations = 3.0 total cpu time spent up to now is 126.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10933 PWs) bands (ev): -69.0858 -69.0858 -68.9992 -68.9992 -38.8985 -38.8985 -38.7375 -38.7375 -37.7693 -37.7693 -37.5975 -37.5975 -37.5187 -37.5187 -37.4235 -37.4235 -15.7781 -15.7781 -15.5933 -15.5933 -8.0299 -8.0299 -7.0420 -7.0420 -7.0228 -7.0228 -7.0179 -7.0179 -7.0138 -7.0138 -7.0050 -7.0050 -2.6372 -2.6372 -2.1725 -2.1725 -0.8745 -0.8745 -0.7837 -0.7837 -0.2128 -0.2128 -0.0973 -0.0973 4.2722 4.2722 5.5133 5.5133 5.7785 5.7785 5.8750 5.8750 5.9552 5.9552 6.2294 6.2294 6.2420 6.2420 6.7685 6.7685 6.7891 6.7891 7.2219 7.2219 7.2707 7.2707 7.3804 7.3804 7.4448 7.4448 8.2754 8.2754 8.7136 8.7136 8.8701 8.8701 8.9811 8.9811 9.0333 9.0333 9.1574 9.1574 10.1757 10.1757 10.1831 10.1831 10.8728 10.8728 10.8730 10.8730 12.0201 12.0201 12.4522 12.4522 12.4750 12.4750 13.5030 13.5030 13.5204 13.5204 15.9569 15.9569 16.0001 16.0002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2370 ( 11060 PWs) bands (ev): -69.0818 -69.0818 -69.0145 -69.0145 -38.8764 -38.8764 -38.7467 -38.7467 -37.7447 -37.7447 -37.5901 -37.5901 -37.5264 -37.5264 -37.4642 -37.4642 -15.7562 -15.7562 -15.6064 -15.6064 -7.9681 -7.9681 -7.1846 -7.1846 -7.0131 -7.0131 -7.0088 -7.0088 -7.0054 -7.0054 -6.9982 -6.9982 -2.5945 -2.5945 -2.2330 -2.2330 -0.8472 -0.8472 -0.6857 -0.6857 -0.3198 -0.3198 -0.1795 -0.1795 4.5756 4.5756 5.3946 5.3946 5.7934 5.7934 5.9040 5.9040 6.2126 6.2126 6.2494 6.2494 6.2725 6.2725 6.5142 6.5142 6.5873 6.5873 7.1262 7.1262 7.1877 7.1877 7.7611 7.7611 7.7828 7.7828 8.0310 8.0310 8.3528 8.3528 8.9605 8.9605 9.0320 9.0320 9.0655 9.0655 9.3066 9.3066 10.2860 10.2860 10.3035 10.3035 10.8239 10.8239 10.8274 10.8274 11.6576 11.6576 12.6650 12.6650 12.6759 12.6759 13.2998 13.2998 13.3147 13.3147 15.2876 15.2876 15.3008 15.3008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4739 ( 11012 PWs) bands (ev): -69.0574 -69.0574 -69.0348 -69.0348 -38.8253 -38.8253 -38.7761 -38.7761 -37.6711 -37.6711 -37.5703 -37.5703 -37.5635 -37.5635 -37.5461 -37.5461 -15.7028 -15.7028 -15.6455 -15.6455 -7.7829 -7.7829 -7.4927 -7.4927 -6.9964 -6.9964 -6.9945 -6.9945 -6.9904 -6.9904 -6.9878 -6.9878 -2.4969 -2.4969 -2.3664 -2.3664 -0.7449 -0.7449 -0.5482 -0.5482 -0.5007 -0.5007 -0.3376 -0.3376 5.2339 5.2339 5.5184 5.5184 6.0568 6.0568 6.0880 6.0880 6.2555 6.2555 6.2647 6.2647 6.3088 6.3088 6.4278 6.4278 6.5082 6.5082 6.5916 6.5916 6.6938 6.6938 6.9374 6.9374 8.5131 8.5131 8.5346 8.5346 8.5627 8.5627 8.8331 8.8331 8.9388 8.9388 8.9771 8.9771 10.0329 10.0329 10.5036 10.5036 10.5254 10.5254 10.7069 10.7069 10.7192 10.7192 10.8977 10.8977 12.8956 12.8956 12.8971 12.8971 12.9896 12.9896 12.9979 12.9979 15.1464 15.1464 15.1524 15.1524 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 0.9976 0.9976 0.9881 0.9881 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 10977 PWs) bands (ev): -69.0871 -69.0871 -69.0021 -69.0021 -38.8986 -38.8986 -38.7375 -38.7375 -37.7694 -37.7694 -37.5975 -37.5975 -37.5187 -37.5187 -37.4236 -37.4236 -15.7589 -15.7589 -15.6057 -15.6057 -8.0801 -8.0801 -7.1445 -7.1445 -7.0654 -7.0654 -7.0361 -7.0361 -6.9887 -6.9887 -6.9353 -6.9353 -2.5280 -2.5280 -2.1567 -2.1567 -0.7230 -0.7230 -0.6504 -0.6504 -0.1687 -0.1687 -0.1125 -0.1125 4.4475 4.4475 5.3098 5.3098 5.4277 5.4277 5.7369 5.7369 6.2275 6.2275 6.2619 6.2619 6.3129 6.3129 6.7290 6.7290 6.9076 6.9076 6.9512 6.9512 7.1260 7.1260 7.2838 7.2838 7.4443 7.4443 8.1163 8.1163 8.3897 8.3897 8.8477 8.8477 8.8965 8.8965 9.0227 9.0227 9.0785 9.0785 10.1745 10.1745 10.1839 10.1839 10.8127 10.8127 10.9648 10.9648 11.9977 11.9977 12.5356 12.5356 12.5829 12.5829 13.2216 13.2216 13.4969 13.4969 15.9518 15.9518 16.1306 16.1306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2370 ( 10999 PWs) bands (ev): -69.0791 -69.0791 -69.0119 -69.0119 -38.8763 -38.8763 -38.7466 -38.7466 -37.7446 -37.7446 -37.5900 -37.5900 -37.5263 -37.5263 -37.4642 -37.4642 -15.7399 -15.7399 -15.6158 -15.6158 -8.0031 -8.0031 -7.2180 -7.2180 -7.0534 -7.0534 -7.0449 -7.0449 -6.9990 -6.9990 -6.9874 -6.9874 -2.4918 -2.4918 -2.2017 -2.2017 -0.6939 -0.6939 -0.5811 -0.5811 -0.2761 -0.2761 -0.1474 -0.1474 4.7024 4.7024 5.2572 5.2572 5.7291 5.7291 5.8388 5.8388 6.2252 6.2252 6.2552 6.2552 6.2743 6.2743 6.4422 6.4422 6.4966 6.4966 6.9545 6.9545 7.1607 7.1607 7.6585 7.6585 7.7250 7.7250 8.0688 8.0688 8.1788 8.1788 8.6013 8.6013 8.8420 8.8420 8.9999 8.9999 9.5131 9.5131 10.2882 10.2882 10.3140 10.3140 10.7788 10.7788 10.9153 10.9153 11.6693 11.6693 12.6386 12.6386 12.7145 12.7145 13.1363 13.1363 13.2885 13.2885 15.5941 15.5941 15.6253 15.6253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4739 ( 11022 PWs) bands (ev): -69.0590 -69.0590 -69.0342 -69.0342 -38.8253 -38.8253 -38.7761 -38.7761 -37.6710 -37.6710 -37.5704 -37.5704 -37.5635 -37.5635 -37.5461 -37.5461 -15.6943 -15.6943 -15.6468 -15.6468 -7.7879 -7.7879 -7.4848 -7.4848 -7.0613 -7.0613 -7.0474 -7.0474 -7.0161 -7.0161 -6.9926 -6.9926 -2.4096 -2.4096 -2.3041 -2.3041 -0.6136 -0.6136 -0.4623 -0.4623 -0.4234 -0.4234 -0.2721 -0.2721 5.3013 5.3013 5.5785 5.5785 6.0148 6.0148 6.0782 6.0782 6.1192 6.1192 6.1475 6.1475 6.2699 6.2699 6.3351 6.3351 6.4266 6.4266 6.4718 6.4718 6.6260 6.6260 7.0594 7.0594 8.3066 8.3066 8.3743 8.3743 8.4728 8.4728 8.6584 8.6584 8.7090 8.7090 8.9097 8.9097 10.1360 10.1360 10.4653 10.4653 10.5358 10.5358 10.6540 10.6540 10.7603 10.7603 10.9438 10.9438 12.7803 12.7803 12.9035 12.9035 12.9380 12.9380 12.9879 12.9879 15.5024 15.5024 15.5441 15.5441 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 0.9999 0.9999 0.9748 0.9748 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 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 ( 11016 PWs) bands (ev): -69.0873 -69.0873 -69.0057 -69.0057 -38.8986 -38.8986 -38.7375 -38.7375 -37.7695 -37.7695 -37.5974 -37.5974 -37.5188 -37.5188 -37.4236 -37.4236 -15.7166 -15.7166 -15.6370 -15.6370 -8.1642 -8.1642 -7.1817 -7.1817 -7.1147 -7.1147 -7.1065 -7.1065 -6.9849 -6.9849 -6.8838 -6.8838 -2.3286 -2.3286 -2.1642 -2.1642 -0.5188 -0.5188 -0.2732 -0.2732 -0.2224 -0.2224 -0.0823 -0.0823 4.6983 4.6983 5.0367 5.0367 5.1469 5.1469 5.5902 5.5902 6.2452 6.2452 6.3224 6.3224 6.4422 6.4422 6.4541 6.4541 6.6330 6.6330 7.0099 7.0099 7.0765 7.0765 7.2530 7.2530 7.2752 7.2752 7.8191 7.8191 8.0798 8.0798 8.7506 8.7506 8.8359 8.8359 8.8795 8.8795 9.0695 9.0695 10.1698 10.1698 10.1881 10.1881 10.7626 10.7626 11.0652 11.0652 11.9631 11.9631 12.6601 12.6601 12.7397 12.7397 12.8334 12.8334 13.4923 13.4923 15.9069 15.9069 16.6354 16.6356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2370 ( 11005 PWs) bands (ev): -69.0789 -69.0789 -69.0130 -69.0130 -38.8763 -38.8763 -38.7466 -38.7466 -37.7446 -37.7446 -37.5900 -37.5900 -37.5263 -37.5263 -37.4642 -37.4642 -15.7045 -15.7045 -15.6399 -15.6399 -8.0643 -8.0643 -7.2373 -7.2373 -7.1426 -7.1426 -7.0868 -7.0868 -6.9894 -6.9894 -6.9856 -6.9856 -2.3102 -2.3102 -2.1771 -2.1771 -0.4980 -0.4980 -0.2819 -0.2819 -0.2453 -0.2453 -0.0893 -0.0893 4.8734 4.8734 5.2186 5.2186 5.4309 5.4309 5.6967 5.6967 6.1193 6.1193 6.1845 6.1845 6.2779 6.2779 6.3156 6.3156 6.3590 6.3590 6.9561 6.9561 7.1076 7.1076 7.4079 7.4079 7.6188 7.6188 8.0479 8.0479 8.1134 8.1134 8.1458 8.1458 8.6726 8.6726 8.8350 8.8350 9.6618 9.6618 10.2703 10.2703 10.3328 10.3328 10.7174 10.7174 10.9978 10.9978 11.6640 11.6640 12.5796 12.5796 12.7864 12.7864 12.9158 12.9158 13.2668 13.2668 16.0315 16.0315 16.3852 16.3852 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4739 ( 11010 PWs) bands (ev): -69.0588 -69.0588 -69.0336 -69.0336 -38.8253 -38.8253 -38.7761 -38.7761 -37.6710 -37.6710 -37.5704 -37.5704 -37.5635 -37.5635 -37.5461 -37.5461 -15.6771 -15.6771 -15.6523 -15.6523 -7.7964 -7.7964 -7.4600 -7.4600 -7.1758 -7.1758 -7.1371 -7.1371 -7.0427 -7.0427 -7.0049 -7.0049 -2.2674 -2.2674 -2.2162 -2.2162 -0.4464 -0.4464 -0.3674 -0.3674 -0.1984 -0.1984 -0.1293 -0.1293 5.3047 5.3047 5.6839 5.6839 5.7735 5.7735 5.8869 5.8869 6.0317 6.0317 6.0407 6.0407 6.2072 6.2072 6.2367 6.2367 6.3135 6.3135 6.4634 6.4634 6.5855 6.5855 7.1643 7.1643 7.9241 7.9241 8.1522 8.1522 8.2910 8.2910 8.3335 8.3335 8.5331 8.5331 8.8216 8.8216 10.2632 10.2632 10.4071 10.4071 10.5644 10.5644 10.6087 10.6087 10.8082 10.8082 11.0094 11.0094 12.5732 12.5732 12.8603 12.8603 12.9145 12.9145 12.9870 12.9870 16.2252 16.2252 16.3297 16.3297 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 0.8258 0.8258 0.1550 0.1550 0.0000 0.0000 0.0000 0.0000 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 ( 11009 PWs) bands (ev): -69.0859 -69.0859 -69.0065 -69.0065 -38.8986 -38.8986 -38.7375 -38.7375 -37.7695 -37.7695 -37.5974 -37.5974 -37.5188 -37.5188 -37.4236 -37.4236 -15.7270 -15.7270 -15.6287 -15.6287 -8.1463 -8.1463 -7.2171 -7.2171 -7.1155 -7.1155 -7.0180 -7.0180 -7.0012 -7.0012 -6.9023 -6.9023 -2.3756 -2.3756 -2.1509 -2.1509 -0.5592 -0.5592 -0.3811 -0.3811 -0.1734 -0.1734 -0.1005 -0.1005 4.7095 4.7095 5.0760 5.0760 5.1395 5.1395 5.5573 5.5573 6.2876 6.2876 6.3078 6.3078 6.4054 6.4054 6.6787 6.6787 6.7172 6.7172 6.8958 6.8958 7.0177 7.0177 7.1732 7.1732 7.5226 7.5226 7.8573 7.8573 8.0821 8.0821 8.6650 8.6650 8.8487 8.8487 8.8957 8.8957 9.1205 9.1205 10.1744 10.1744 10.1890 10.1890 10.8027 10.8027 11.0110 11.0110 11.9647 11.9647 12.6373 12.6373 12.7061 12.7061 12.9949 12.9949 13.3909 13.3909 15.9246 15.9246 16.4709 16.4709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2370 ( 11017 PWs) bands (ev): -69.0795 -69.0795 -69.0134 -69.0134 -38.8763 -38.8763 -38.7466 -38.7466 -37.7446 -37.7446 -37.5900 -37.5900 -37.5263 -37.5263 -37.4642 -37.4642 -15.7131 -15.7131 -15.6334 -15.6334 -8.0493 -8.0493 -7.2591 -7.2591 -7.1405 -7.1405 -7.0189 -7.0189 -7.0039 -7.0039 -6.9964 -6.9964 -2.3505 -2.3505 -2.1727 -2.1727 -0.5256 -0.5256 -0.3613 -0.3613 -0.2410 -0.2410 -0.1109 -0.1109 4.9050 4.9050 5.1453 5.1453 5.5124 5.5124 5.6803 5.6803 6.1695 6.1695 6.2020 6.2020 6.2925 6.2925 6.3741 6.3741 6.4952 6.4952 6.7227 6.7227 7.2485 7.2485 7.4743 7.4743 7.6357 7.6357 7.8763 7.8763 8.2021 8.2021 8.3081 8.3081 8.6615 8.6615 8.8209 8.8209 9.6619 9.6619 10.2775 10.2775 10.3134 10.3134 10.7581 10.7581 10.9493 10.9493 11.6633 11.6633 12.6123 12.6123 12.6988 12.6988 13.0354 13.0354 13.2350 13.2350 15.8895 15.8895 16.2043 16.2043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4739 ( 10999 PWs) bands (ev): -69.0587 -69.0587 -69.0325 -69.0325 -38.8252 -38.8252 -38.7761 -38.7761 -37.6710 -37.6710 -37.5704 -37.5704 -37.5635 -37.5635 -37.5460 -37.5460 -15.6811 -15.6811 -15.6505 -15.6505 -7.7886 -7.7886 -7.4606 -7.4606 -7.1788 -7.1788 -7.1579 -7.1579 -6.9980 -6.9980 -6.9901 -6.9901 -2.2950 -2.2950 -2.2278 -2.2278 -0.4618 -0.4618 -0.3612 -0.3612 -0.2776 -0.2776 -0.1769 -0.1769 5.3993 5.3993 5.5810 5.5810 5.8703 5.8703 5.8983 5.8983 6.0385 6.0385 6.1058 6.1058 6.2135 6.2135 6.2497 6.2497 6.3287 6.3287 6.3855 6.3855 6.6559 6.6559 7.1281 7.1281 8.0388 8.0388 8.1498 8.1498 8.3654 8.3654 8.4662 8.4662 8.4964 8.4964 8.7549 8.7549 10.2661 10.2661 10.4378 10.4378 10.5350 10.5350 10.6229 10.6229 10.7804 10.7804 10.9993 10.9993 12.6657 12.6657 12.8594 12.8594 12.9030 12.9030 12.9785 12.9785 16.0092 16.0092 16.1655 16.1655 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 0.9762 0.9762 0.0603 0.0603 0.0000 0.0000 0.0000 0.0000 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 ( 11008 PWs) bands (ev): -69.0869 -69.0869 -69.0055 -69.0055 -38.8986 -38.8986 -38.7375 -38.7375 -37.7695 -37.7695 -37.5974 -37.5974 -37.5188 -37.5188 -37.4236 -37.4236 -15.6933 -15.6933 -15.6568 -15.6568 -8.1874 -8.1874 -7.2210 -7.2210 -7.1892 -7.1892 -7.0240 -7.0240 -6.9801 -6.9801 -6.8890 -6.8890 -2.2488 -2.2488 -2.1822 -2.1822 -0.4051 -0.4051 -0.2580 -0.2580 -0.1457 -0.1457 -0.1148 -0.1148 4.8408 4.8408 4.9364 4.9364 5.1136 5.1136 5.3246 5.3246 6.2966 6.2966 6.3562 6.3562 6.4172 6.4172 6.4492 6.4492 6.7708 6.7708 6.9016 6.9016 7.0267 7.0267 7.2617 7.2617 7.3186 7.3186 7.8026 7.8026 7.9187 7.9187 8.4995 8.4995 8.7752 8.7752 8.8374 8.8374 9.1691 9.1691 10.1793 10.1793 10.1930 10.1930 10.8211 10.8211 11.0016 11.0016 11.9577 11.9577 12.7165 12.7165 12.7598 12.7598 12.9124 12.9124 13.2992 13.2992 15.9068 15.9068 16.9772 16.9772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2370 ( 11006 PWs) bands (ev): -69.0787 -69.0787 -69.0134 -69.0134 -38.8763 -38.8763 -38.7466 -38.7466 -37.7446 -37.7446 -37.5900 -37.5900 -37.5263 -37.5263 -37.4642 -37.4642 -15.6852 -15.6852 -15.6556 -15.6556 -8.0775 -8.0775 -7.2474 -7.2474 -7.2326 -7.2326 -7.0210 -7.0210 -7.0139 -7.0139 -6.9733 -6.9733 -2.2377 -2.2377 -2.1821 -2.1821 -0.3904 -0.3904 -0.2676 -0.2676 -0.1582 -0.1582 -0.1263 -0.1263 5.0093 5.0093 5.2621 5.2621 5.2870 5.2870 5.4840 5.4840 6.1216 6.1216 6.1463 6.1463 6.2673 6.2673 6.2997 6.2997 6.5052 6.5052 6.9216 6.9216 7.0092 7.0092 7.4188 7.4188 7.5729 7.5729 7.7434 7.7434 8.1916 8.1916 8.2505 8.2505 8.5896 8.5896 8.6506 8.6506 9.7367 9.7367 10.2770 10.2770 10.3175 10.3175 10.7700 10.7700 10.9403 10.9403 11.6599 11.6599 12.5927 12.5927 12.6832 12.6832 13.0264 13.0264 13.2043 13.2043 16.0625 16.0625 16.9182 16.9182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4739 ( 10997 PWs) bands (ev): -69.0578 -69.0578 -69.0334 -69.0334 -38.8253 -38.8253 -38.7761 -38.7761 -37.6710 -37.6710 -37.5703 -37.5703 -37.5635 -37.5635 -37.5461 -37.5461 -15.6686 -15.6686 -15.6572 -15.6572 -7.7823 -7.7823 -7.4149 -7.4149 -7.2797 -7.2797 -7.2405 -7.2405 -6.9919 -6.9919 -6.9754 -6.9754 -2.2179 -2.2179 -2.1878 -2.1878 -0.3683 -0.3683 -0.3028 -0.3028 -0.1555 -0.1555 -0.1362 -0.1362 5.3965 5.3965 5.6625 5.6625 5.6979 5.6979 5.8575 5.8575 5.9333 5.9333 6.0546 6.0546 6.1796 6.1796 6.2284 6.2284 6.2756 6.2756 6.4712 6.4712 6.5743 6.5743 7.1509 7.1509 7.9360 7.9360 8.0800 8.0800 8.1873 8.1873 8.3520 8.3520 8.4008 8.4008 8.6350 8.6350 10.3456 10.3456 10.4197 10.4197 10.5163 10.5163 10.6483 10.6483 10.7637 10.7637 11.0227 11.0227 12.6082 12.6082 12.8173 12.8173 12.8867 12.8867 12.9607 12.9607 16.3363 16.3363 16.7393 16.7393 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 0.9939 0.9939 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 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 10.5856 ev ! total energy = -730.41520548 Ry Harris-Foulkes estimate = -730.41520548 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -426.55498185 Ry hartree contribution = 259.89245899 Ry xc contribution = -130.58277174 Ry ewald contribution = -433.16962294 Ry smearing contrib. (-TS) = -0.00028795 Ry convergence has been achieved in 16 iterations Writing output data file BaMnO3.save init_run : 2.31s CPU 2.40s WALL ( 1 calls) electrons : 121.40s CPU 122.51s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 2.03s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 105.46s CPU 106.38s WALL ( 16 calls) sum_band : 14.45s CPU 14.60s WALL ( 16 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.08s CPU 0.09s WALL ( 17 calls) newd : 1.29s CPU 1.32s WALL ( 17 calls) mix_rho : 0.10s CPU 0.11s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.36s WALL ( 495 calls) cegterg : 101.32s CPU 102.14s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.80s WALL ( 240 calls) addusdens : 0.67s CPU 0.68s WALL ( 16 calls) Called by *egterg: h_psi : 65.78s CPU 66.29s WALL ( 1135 calls) s_psi : 3.40s CPU 3.48s WALL ( 1135 calls) g_psi : 0.16s CPU 0.16s WALL ( 880 calls) cdiaghg : 19.64s CPU 19.94s WALL ( 1120 calls) cegterg:over : 4.50s CPU 4.45s WALL ( 880 calls) cegterg:upda : 4.29s CPU 4.33s WALL ( 880 calls) cegterg:last : 1.44s CPU 1.42s WALL ( 240 calls) cdiaghg:chol : 1.26s CPU 1.21s WALL ( 1120 calls) cdiaghg:inve : 0.82s CPU 0.90s WALL ( 1120 calls) cdiaghg:para : 1.51s CPU 1.58s WALL ( 2240 calls) Called by h_psi: h_psi:vloc : 56.76s CPU 57.25s WALL ( 1135 calls) h_psi:vnl : 8.80s CPU 8.83s WALL ( 1135 calls) add_vuspsi : 4.56s CPU 4.50s WALL ( 1135 calls) General routines calbec : 5.83s CPU 5.92s WALL ( 1375 calls) fft : 0.20s CPU 0.19s WALL ( 511 calls) ffts : 0.04s CPU 0.05s WALL ( 132 calls) fftw : 63.88s CPU 64.34s WALL ( 312644 calls) interpolate : 0.08s CPU 0.10s WALL ( 132 calls) Parallel routines fft_scatter : 20.62s CPU 20.65s WALL ( 313287 calls) PWSCF : 2m 7.67s CPU 2m10.00s WALL This run was terminated on: 14:10:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=