Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:36 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 38 22 6 934 408 68 Max 39 23 7 937 420 73 Sum 1389 805 241 33673 14919 2543 bravais-lattice index = 14 lattice parameter (alat) = 7.3525 a.u. unit-cell volume = 342.6714 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.352527 celldm(2)= 1.000000 celldm(3)= 0.862121 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.862121 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.159931 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Ca 10.00 40.07800 Ca( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1657044), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3314087), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4971131), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1657044), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.3314087), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4971131), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1657044), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.3314087), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4971131), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1657044), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.3314087), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4971131), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1657044), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.3314087), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4971131), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1657044), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.3314087), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4971131), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1657044), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.3314087), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4971131), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1657044), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.3314087), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4971131), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1657044), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.3314087), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4971131), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1657044), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.3314087), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4971131), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 33673 G-vectors FFT dimensions: ( 45, 45, 40) Smooth grid: 14919 G-vectors FFT dimensions: ( 36, 36, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 120, 38) NL pseudopotentials 0.09 Mb ( 60, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 937) G-vector shells 0.00 Mb ( 433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 120, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 29.99461, renormalised to 30.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 34.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 6.0 secs total energy = -200.51515047 Ry Harris-Foulkes estimate = -201.48618977 Ry estimated scf accuracy < 1.23384531 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 5.1 total cpu time spent up to now is 9.0 secs total energy = -199.36975542 Ry Harris-Foulkes estimate = -203.55185554 Ry estimated scf accuracy < 16.90512817 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 4.5 total cpu time spent up to now is 11.5 secs total energy = -201.20805456 Ry Harris-Foulkes estimate = -201.52454342 Ry estimated scf accuracy < 1.32135152 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 2.5 total cpu time spent up to now is 13.2 secs total energy = -201.31901114 Ry Harris-Foulkes estimate = -201.33423395 Ry estimated scf accuracy < 0.09542551 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 5.2 total cpu time spent up to now is 16.0 secs total energy = -201.35459774 Ry Harris-Foulkes estimate = -201.36452059 Ry estimated scf accuracy < 0.03033717 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.8 total cpu time spent up to now is 17.6 secs total energy = -201.35706230 Ry Harris-Foulkes estimate = -201.35780162 Ry estimated scf accuracy < 0.00525090 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 6.1 total cpu time spent up to now is 20.8 secs total energy = -201.36056919 Ry Harris-Foulkes estimate = -201.36184824 Ry estimated scf accuracy < 0.01201765 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 1.1 total cpu time spent up to now is 22.3 secs total energy = -201.35906738 Ry Harris-Foulkes estimate = -201.36081652 Ry estimated scf accuracy < 0.00790269 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 1.1 total cpu time spent up to now is 23.8 secs total energy = -201.35877976 Ry Harris-Foulkes estimate = -201.35928283 Ry estimated scf accuracy < 0.00348910 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 1.1 total cpu time spent up to now is 25.3 secs total energy = -201.35806564 Ry Harris-Foulkes estimate = -201.35889273 Ry estimated scf accuracy < 0.00234072 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-06, avg # of iterations = 4.7 total cpu time spent up to now is 27.9 secs total energy = -201.35903101 Ry Harris-Foulkes estimate = -201.35907374 Ry estimated scf accuracy < 0.00016221 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-07, avg # of iterations = 3.4 total cpu time spent up to now is 29.9 secs total energy = -201.35903298 Ry Harris-Foulkes estimate = -201.35904936 Ry estimated scf accuracy < 0.00006665 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 2.7 total cpu time spent up to now is 31.8 secs total energy = -201.35905013 Ry Harris-Foulkes estimate = -201.35904455 Ry estimated scf accuracy < 0.00000662 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 4.0 total cpu time spent up to now is 34.3 secs total energy = -201.35904950 Ry Harris-Foulkes estimate = -201.35905315 Ry estimated scf accuracy < 0.00002996 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 35.6 secs total energy = -201.35904643 Ry Harris-Foulkes estimate = -201.35904969 Ry estimated scf accuracy < 0.00002095 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 3.1 total cpu time spent up to now is 37.5 secs total energy = -201.35904472 Ry Harris-Foulkes estimate = -201.35904728 Ry estimated scf accuracy < 0.00000749 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.2 total cpu time spent up to now is 39.1 secs total energy = -201.35904498 Ry Harris-Foulkes estimate = -201.35904528 Ry estimated scf accuracy < 0.00000156 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 4.5 total cpu time spent up to now is 41.6 secs total energy = -201.35904577 Ry Harris-Foulkes estimate = -201.35904578 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 4.3 total cpu time spent up to now is 44.4 secs total energy = -201.35904579 Ry Harris-Foulkes estimate = -201.35904579 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 45.7 secs total energy = -201.35904578 Ry Harris-Foulkes estimate = -201.35904579 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 47.1 secs total energy = -201.35904578 Ry Harris-Foulkes estimate = -201.35904578 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 1.0 total cpu time spent up to now is 48.5 secs total energy = -201.35904578 Ry Harris-Foulkes estimate = -201.35904578 Ry estimated scf accuracy < 0.00000002 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 1.0 total cpu time spent up to now is 50.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1849 PWs) bands (ev): -30.8528 -30.8528 -12.0746 -12.0746 -11.7322 -11.7322 -11.6358 -11.6358 -9.7883 -9.7883 -8.7635 -8.7635 4.3173 4.3173 4.3392 4.3392 5.8781 5.8781 6.7154 6.7154 6.8590 6.8590 6.8889 6.8889 7.2424 7.2424 7.9104 7.9104 8.5143 8.5143 8.5718 8.5718 9.2786 9.2786 11.5117 11.5117 12.7096 12.7096 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1657 ( 1866 PWs) bands (ev): -30.8460 -30.8460 -12.1114 -12.1114 -11.7591 -11.7591 -11.7212 -11.7212 -9.6180 -9.6180 -8.7393 -8.7393 4.2830 4.2830 4.3029 4.3029 5.2310 5.2310 6.4129 6.4129 6.8022 6.8022 6.8324 6.8324 7.8355 7.8355 7.9342 7.9342 8.4546 8.4546 8.5090 8.5090 9.2833 9.2833 11.7491 11.7491 13.1532 13.1532 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3314 ( 1850 PWs) bands (ev): -30.8304 -30.8304 -12.2904 -12.2904 -11.8713 -11.8713 -11.6961 -11.6961 -9.2991 -9.2991 -8.6840 -8.6840 4.1955 4.1955 4.2113 4.2113 4.3381 4.3381 5.8220 5.8220 6.7037 6.7037 6.7348 6.7348 7.9876 7.9876 8.2933 8.2933 8.3644 8.3644 8.6807 8.6807 9.2915 9.2915 12.3399 12.3399 14.3716 14.3716 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4971 ( 1838 PWs) bands (ev): -30.8179 -30.8179 -12.4716 -12.4716 -11.8839 -11.8839 -11.6760 -11.6760 -9.0788 -9.0788 -8.6388 -8.6388 3.7909 3.7909 4.1182 4.1182 4.1286 4.1286 5.4092 5.4092 6.6519 6.6519 6.6841 6.6841 8.0284 8.0284 8.1777 8.1777 8.2452 8.2452 9.2129 9.2129 9.2967 9.2967 12.9699 12.9699 14.7081 14.7081 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 0.9954 0.9954 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 1854 PWs) bands (ev): -30.8510 -30.8510 -12.1161 -12.1161 -11.7820 -11.7820 -11.6396 -11.6396 -9.6300 -9.6300 -8.7431 -8.7431 3.9637 3.9637 4.3901 4.3901 5.7976 5.7976 6.2758 6.2758 6.3304 6.3304 6.4441 6.4441 7.3513 7.3513 8.4487 8.4487 8.5586 8.5586 8.9108 8.9108 9.6984 9.6984 11.8397 11.8397 13.1606 13.1606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1657 ( 1861 PWs) bands (ev): -30.8442 -30.8442 -12.1374 -12.1374 -11.7960 -11.7960 -11.7217 -11.7217 -9.4953 -9.4953 -8.7298 -8.7298 3.9599 3.9599 4.3602 4.3602 5.2205 5.2205 6.1115 6.1115 6.2927 6.2927 6.3719 6.3719 7.8454 7.8454 8.4394 8.4394 8.4977 8.4977 8.8466 8.8466 9.7135 9.7135 12.0909 12.0909 13.5069 13.5069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3314 ( 1862 PWs) bands (ev): -30.8288 -30.8288 -12.2715 -12.2715 -11.8830 -11.8830 -11.7154 -11.7154 -9.2414 -9.2414 -8.6961 -8.6961 3.9432 3.9432 4.2786 4.2786 4.4075 4.4075 5.6311 5.6311 6.2363 6.2363 6.2995 6.2995 8.3012 8.3012 8.4591 8.4591 8.5252 8.5252 8.8254 8.8254 9.7564 9.7564 12.6216 12.6216 14.4452 14.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.4971 ( 1857 PWs) bands (ev): -30.8164 -30.8164 -12.4300 -12.4300 -11.8918 -11.8918 -11.6890 -11.6890 -9.0725 -9.0725 -8.6621 -8.6621 3.8841 3.8841 3.9455 3.9455 4.2015 4.2015 5.2824 5.2824 6.2172 6.2172 6.2457 6.2457 8.1699 8.1699 8.4645 8.4645 8.5379 8.5379 9.2247 9.2247 9.8367 9.8367 13.0363 13.0363 14.5837 14.5837 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 1852 PWs) bands (ev): -30.8473 -30.8473 -12.2247 -12.2247 -11.8404 -11.8404 -11.6368 -11.6368 -9.2846 -9.2846 -8.7533 -8.7533 3.2953 3.2953 4.5857 4.5857 5.5136 5.5136 5.5980 5.5980 5.6576 5.6576 6.0459 6.0459 7.5549 7.5549 8.5772 8.5772 9.1176 9.1176 9.4979 9.4979 10.0971 10.0971 12.4376 12.4376 13.8531 13.8531 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1657 ( 1856 PWs) bands (ev): -30.8406 -30.8406 -12.2092 -12.2092 -11.8486 -11.8486 -11.7115 -11.7115 -9.2100 -9.2100 -8.7602 -8.7602 3.3206 3.3206 4.5727 4.5727 5.1960 5.1960 5.5617 5.5617 5.6045 5.6045 5.8845 5.8845 7.9203 7.9203 8.4900 8.4900 9.1030 9.1030 9.4377 9.4377 10.1290 10.1290 12.7902 12.7902 14.2357 14.2358 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 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3314 ( 1862 PWs) bands (ev): -30.8256 -30.8256 -12.2404 -12.2404 -11.9118 -11.9118 -11.7380 -11.7380 -9.1185 -9.1185 -8.7281 -8.7281 3.3750 3.3750 4.5065 4.5065 4.5321 4.5321 5.3672 5.3672 5.5248 5.5248 5.8587 5.8587 8.2753 8.2753 8.6274 8.6274 9.0782 9.0782 9.3218 9.3218 10.2399 10.2399 13.3111 13.3111 14.3139 14.3139 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 0.9717 0.9717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4971 ( 1863 PWs) bands (ev): -30.8135 -30.8135 -12.3463 -12.3463 -11.9083 -11.9083 -11.7080 -11.7080 -9.1211 -9.1211 -8.6481 -8.6481 3.4164 3.4164 4.0765 4.0765 4.4293 4.4293 5.1314 5.1314 5.5416 5.5416 5.9307 5.9307 8.1074 8.1074 9.0587 9.0587 9.1232 9.1232 9.2705 9.2705 10.4695 10.4695 13.1283 13.1283 14.3737 14.3737 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1856 PWs) bands (ev): -30.8455 -30.8455 -12.2852 -12.2852 -11.8553 -11.8553 -11.6343 -11.6343 -9.0227 -9.0227 -8.8551 -8.8551 2.9864 2.9864 4.8391 4.8391 5.1487 5.1487 5.2213 5.2213 5.5954 5.5954 5.8776 5.8776 7.6605 7.6605 8.5904 8.5904 9.3823 9.3823 9.7598 9.7598 10.2224 10.2224 12.6300 12.6300 14.0692 14.0698 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 0.2865 0.2865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1657 ( 1850 PWs) bands (ev): -30.8389 -30.8389 -12.2522 -12.2522 -11.8637 -11.8637 -11.7056 -11.7056 -8.9357 -8.9357 -8.9106 -8.9106 3.0154 3.0154 4.8912 4.8912 5.0505 5.0505 5.2020 5.2020 5.4102 5.4102 5.6757 5.6757 7.9713 7.9713 8.4947 8.4947 9.3629 9.3629 9.7086 9.7086 10.2507 10.2507 13.1007 13.1007 14.1153 14.1153 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 0.6262 0.6262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3314 ( 1856 PWs) bands (ev): -30.8240 -30.8240 -12.2301 -12.2301 -11.9254 -11.9254 -11.7429 -11.7429 -9.0509 -9.0509 -8.7503 -8.7503 3.0786 3.0786 4.5883 4.5883 4.8386 4.8386 5.0172 5.0172 5.3327 5.3327 5.6619 5.6619 8.2600 8.2600 8.6495 8.6495 9.3271 9.3271 9.6104 9.6104 10.3685 10.3685 14.0447 14.0447 14.1268 14.1268 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 0.9588 0.9588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4971 ( 1866 PWs) bands (ev): -30.8120 -30.8120 -12.3057 -12.3057 -11.9152 -11.9152 -11.7141 -11.7141 -9.1718 -9.1718 -8.6153 -8.6153 3.1276 3.1276 4.1393 4.1393 4.6728 4.6728 5.1157 5.1157 5.1299 5.1299 5.8894 5.8894 8.0752 8.0752 9.1929 9.1929 9.3066 9.3066 9.5411 9.5411 10.6621 10.6621 13.1221 13.1221 14.2831 14.2831 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 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 1861 PWs) bands (ev): -30.8492 -30.8492 -12.1445 -12.1445 -11.8323 -11.8323 -11.6486 -11.6486 -9.4818 -9.4818 -8.7147 -8.7147 3.7564 3.7564 4.2358 4.2358 5.3501 5.3501 5.7176 5.7176 6.2102 6.2102 6.6441 6.6441 7.4268 7.4268 8.5971 8.5971 8.8170 8.8170 8.9883 8.9883 10.2714 10.2714 12.0774 12.0774 13.5307 13.5307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1657 ( 1864 PWs) bands (ev): -30.8424 -30.8424 -12.1569 -12.1569 -11.8282 -11.8282 -11.7302 -11.7302 -9.3796 -9.3796 -8.7118 -8.7118 3.7696 3.7696 4.2280 4.2280 5.1094 5.1094 5.5131 5.5131 5.9477 5.9477 6.6261 6.6261 7.8256 7.8256 8.6223 8.6223 8.7778 8.7778 8.9155 8.9155 10.2813 10.2813 12.3389 12.3389 13.7666 13.7666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3314 ( 1858 PWs) bands (ev): -30.8272 -30.8272 -12.2560 -12.2560 -11.8874 -11.8874 -11.7389 -11.7389 -9.1816 -9.1816 -8.7058 -8.7058 3.7880 3.7880 4.2055 4.2055 4.4613 4.4613 5.4628 5.4628 5.4825 5.4825 6.5119 6.5119 8.3138 8.3138 8.6638 8.6638 8.7450 8.7450 8.9102 8.9102 10.3011 10.3011 12.7941 12.7941 14.3053 14.3053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.4971 ( 1859 PWs) bands (ev): -30.8150 -30.8150 -12.3917 -12.3917 -11.8961 -11.8961 -11.7041 -11.7041 -9.0443 -9.0443 -8.7018 -8.7018 3.8027 3.8027 4.0171 4.0171 4.1841 4.1841 5.1618 5.1618 5.4647 5.4647 6.4082 6.4082 8.3336 8.3336 8.6212 8.6212 8.7043 8.7043 9.3626 9.3626 10.3150 10.3150 12.8889 12.8889 14.5410 14.5410 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 0.6315 0.6315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 1863 PWs) bands (ev): -30.8455 -30.8455 -12.2313 -12.2313 -11.8977 -11.8977 -11.6495 -11.6495 -9.1581 -9.1581 -8.7031 -8.7031 3.1533 3.1533 4.1734 4.1734 4.5219 4.5219 5.5721 5.5721 5.8502 5.8502 6.4528 6.4528 7.5730 7.5730 8.8831 8.8831 9.0911 9.0911 9.4913 9.4913 10.8468 10.8468 12.6802 12.6802 14.1336 14.1336 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1657 ( 1860 PWs) bands (ev): -30.8389 -30.8389 -12.2158 -12.2158 -11.8841 -11.8841 -11.7240 -11.7240 -9.1126 -9.1126 -8.7193 -8.7193 3.1969 3.1969 4.1762 4.1762 4.5478 4.5478 5.2816 5.2816 5.6394 5.6394 6.4559 6.4559 7.8567 7.8567 8.8324 8.8324 9.1068 9.1068 9.4444 9.4444 10.8689 10.8689 13.0027 13.0027 14.0223 14.0224 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3314 ( 1870 PWs) bands (ev): -30.8240 -30.8240 -12.2324 -12.2324 -11.9032 -11.9032 -11.7681 -11.7681 -9.0543 -9.0543 -8.7329 -8.7329 3.2915 3.2915 4.1699 4.1699 4.5104 4.5104 4.8590 4.8590 5.2628 5.2628 6.4285 6.4285 8.3091 8.3091 8.8587 8.8587 9.1384 9.1384 9.3513 9.3513 10.9262 10.9262 13.1373 13.1373 14.1301 14.1301 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 0.7965 0.7965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.4971 ( 1871 PWs) bands (ev): -30.8120 -30.8120 -12.3165 -12.3165 -11.9049 -11.9049 -11.7273 -11.7273 -9.0575 -9.0575 -8.7116 -8.7116 3.3648 3.3648 4.1531 4.1531 4.2574 4.2574 4.8151 4.8151 5.0115 5.0115 6.4009 6.4009 8.3515 8.3515 9.1282 9.1282 9.1824 9.1824 9.4226 9.4226 11.0183 11.0183 12.4825 12.4825 14.7062 14.7062 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 0.0204 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 1856 PWs) bands (ev): -30.8437 -30.8437 -12.2850 -12.2850 -11.9143 -11.9143 -11.6474 -11.6474 -8.9078 -8.9078 -8.7916 -8.7916 2.8500 2.8500 4.0698 4.0698 4.3251 4.3251 5.5115 5.5115 5.6935 5.6935 6.3159 6.3159 7.6456 7.6456 8.8941 8.8941 9.3493 9.3493 9.7467 9.7467 11.0004 11.0004 12.9598 12.9598 14.1016 14.1016 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 0.8200 0.8200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1657 ( 1862 PWs) bands (ev): -30.8372 -30.8372 -12.2539 -12.2539 -11.9014 -11.9014 -11.7182 -11.7182 -8.8614 -8.8614 -8.8436 -8.8436 2.8963 2.8963 4.1164 4.1164 4.3624 4.3624 5.2510 5.2510 5.5198 5.5198 6.3195 6.3195 7.8848 7.8848 8.8398 8.8398 9.3564 9.3564 9.7091 9.7091 11.0255 11.0255 13.3666 13.3666 13.9087 13.9087 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 0.7303 0.7303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3314 ( 1868 PWs) bands (ev): -30.8224 -30.8224 -12.2260 -12.2260 -11.9126 -11.9126 -11.7740 -11.7740 -8.9838 -8.9838 -8.7529 -8.7529 2.9976 2.9976 4.1845 4.1845 4.4545 4.4545 4.7420 4.7420 5.2031 5.2031 6.3551 6.3551 8.3017 8.3017 8.8752 8.8752 9.3704 9.3704 9.6269 9.6269 11.0931 11.0931 13.1839 13.1839 14.2889 14.2889 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 0.4915 0.4915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.4971 ( 1870 PWs) bands (ev): -30.8106 -30.8106 -12.2810 -12.2810 -11.9076 -11.9076 -11.7352 -11.7352 -9.1015 -9.1015 -8.6792 -8.6792 3.0755 3.0755 4.2110 4.2110 4.3756 4.3756 4.5379 4.5379 4.9927 4.9927 6.4199 6.4199 8.3323 8.3323 9.3561 9.3561 9.3807 9.3807 9.5679 9.5679 11.2333 11.2333 12.2285 12.2285 14.6786 14.6787 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 0.7339 0.7339 0.3115 0.3115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 1858 PWs) bands (ev): -30.8420 -30.8420 -12.2681 -12.2681 -11.9907 -11.9907 -11.6551 -11.6551 -8.8910 -8.8910 -8.6275 -8.6275 2.6887 2.6887 3.5918 3.5918 3.8357 3.8357 5.4174 5.4174 5.5383 5.5383 6.9646 6.9646 7.6003 7.6003 9.2326 9.2326 9.3952 9.3952 9.5275 9.5275 11.9143 11.9143 13.3310 13.3310 14.1493 14.1493 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 0.1349 0.1349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1657 ( 1858 PWs) bands (ev): -30.8355 -30.8355 -12.2455 -12.2455 -11.9530 -11.9530 -11.7243 -11.7243 -8.8963 -8.8963 -8.6632 -8.6632 2.7635 2.7635 3.6789 3.6789 3.8450 3.8450 5.2153 5.2153 5.3725 5.3725 6.9764 6.9764 7.8114 7.8114 9.2663 9.2663 9.3674 9.3674 9.4921 9.4921 11.9265 11.9265 13.5669 13.5669 13.8339 13.8339 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 0.9995 0.9995 0.5457 0.5457 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3314 ( 1868 PWs) bands (ev): -30.8209 -30.8209 -12.2236 -12.2236 -11.8908 -11.8908 -11.8130 -11.8130 -8.9184 -8.9184 -8.7481 -8.7481 2.9347 2.9347 3.8647 3.8647 3.8802 3.8802 4.8141 4.8141 5.0468 5.0468 6.9764 6.9764 8.3214 8.3214 9.3151 9.3151 9.3441 9.3441 9.4271 9.4271 11.9505 11.9505 12.6751 12.6751 14.3824 14.3825 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 0.9825 0.9825 0.8692 0.8692 0.0147 0.0147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4971 ( 1881 PWs) bands (ev): -30.8091 -30.8091 -12.2611 -12.2611 -11.8947 -11.8947 -11.7601 -11.7601 -8.9459 -8.9459 -8.8212 -8.8212 3.0753 3.0753 3.8823 3.8823 4.0808 4.0808 4.4844 4.4844 4.8190 4.8190 6.9604 6.9604 8.7718 8.7718 9.3076 9.3076 9.4024 9.4024 9.5320 9.5320 11.5976 11.5976 11.9674 11.9674 14.5986 14.5986 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 0.9899 0.9899 0.0839 0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 1864 PWs) bands (ev): -30.8402 -30.8402 -12.3014 -12.3014 -12.0193 -12.0193 -11.6542 -11.6542 -8.6946 -8.6946 -8.6559 -8.6559 2.4007 2.4007 3.2684 3.2684 3.7501 3.7501 5.3514 5.3514 5.3993 5.3993 7.0731 7.0731 7.6118 7.6118 9.3822 9.3822 9.4569 9.4569 9.7268 9.7268 12.2778 12.2778 13.7698 13.7698 14.1575 14.1575 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 0.2890 0.2890 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1657 ( 1868 PWs) bands (ev): -30.8338 -30.8338 -12.2705 -12.2705 -11.9778 -11.9778 -11.7201 -11.7201 -8.7213 -8.7213 -8.7033 -8.7033 2.4789 2.4789 3.3891 3.3891 3.7625 3.7625 5.1820 5.1820 5.2598 5.2598 7.0994 7.0994 7.8006 7.8006 9.3953 9.3953 9.4472 9.4472 9.7043 9.7043 12.2871 12.2871 13.6670 13.6670 14.0651 14.0651 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 0.1336 0.1336 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3314 ( 1876 PWs) bands (ev): -30.8193 -30.8193 -12.2238 -12.2238 -11.8918 -11.8918 -11.8223 -11.8223 -8.8430 -8.8430 -8.7621 -8.7621 2.6579 2.6579 3.6598 3.6598 3.7922 3.7922 4.8316 4.8316 4.9808 4.9808 7.1527 7.1527 8.3167 8.3167 9.3627 9.3627 9.5028 9.5028 9.6539 9.6539 12.2566 12.2566 12.5036 12.5036 14.5692 14.5693 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 0.6287 0.6287 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.4971 ( 1876 PWs) bands (ev): -30.8076 -30.8076 -12.2372 -12.2372 -11.8866 -11.8866 -11.7729 -11.7729 -8.9549 -8.9549 -8.8104 -8.8104 2.8047 2.8047 3.8177 3.8177 3.8922 3.8922 4.5557 4.5557 4.7825 4.7825 7.1956 7.1956 8.8922 8.8922 9.4852 9.4852 9.5522 9.5522 9.6274 9.6274 11.1528 11.1528 12.3421 12.3421 14.4596 14.4596 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1904 PWs) bands (ev): -30.8385 -30.8385 -12.3226 -12.3226 -12.0567 -12.0567 -11.6538 -11.6538 -8.6005 -8.6005 -8.5775 -8.5775 2.1072 2.1072 2.9763 2.9763 3.6067 3.6067 5.2706 5.2706 5.2793 5.2793 7.2929 7.2929 7.5948 7.5948 9.4807 9.4807 9.6855 9.6855 9.7449 9.7449 12.8173 12.8173 14.1887 14.1887 14.2744 14.2744 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1657 ( 1884 PWs) bands (ev): -30.8321 -30.8321 -12.2880 -12.2880 -12.0078 -12.0078 -11.7163 -11.7163 -8.6513 -8.6513 -8.6333 -8.6333 2.1924 2.1924 3.1300 3.1300 3.6161 3.6161 5.1445 5.1445 5.1504 5.1504 7.3387 7.3387 7.7705 7.7705 9.5165 9.5165 9.6663 9.6663 9.7270 9.7270 12.8195 12.8195 13.5733 13.5733 14.5229 14.5229 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 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 =-0.5000-0.5000 0.3314 ( 1868 PWs) bands (ev): -30.8177 -30.8177 -12.2264 -12.2264 -11.8910 -11.8910 -11.8316 -11.8316 -8.7715 -8.7715 -8.7661 -8.7661 2.3894 2.3894 3.4738 3.4738 3.6370 3.6370 4.8830 4.8830 4.8833 4.8833 7.4454 7.4454 8.3091 8.3091 9.5900 9.5900 9.6254 9.6254 9.6959 9.6959 12.1527 12.1527 12.8242 12.8242 14.6978 14.6985 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 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 =-0.5000-0.5000 0.4971 ( 1884 PWs) bands (ev): -30.8062 -30.8062 -12.2195 -12.2195 -11.8719 -11.8719 -11.7893 -11.7893 -8.8815 -8.8815 -8.8747 -8.8747 2.5533 2.5533 3.6533 3.6533 3.7490 3.7490 4.6883 4.6883 4.6920 4.6920 7.5350 7.5350 9.2174 9.2174 9.5995 9.5995 9.6169 9.6169 9.7048 9.7048 10.6134 10.6134 12.8281 12.8281 14.3330 14.3345 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 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 9.3699 ev ! total energy = -201.35904577 Ry Harris-Foulkes estimate = -201.35904578 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.83837378 Ry hartree contribution = 40.75720590 Ry xc contribution = -57.76988299 Ry ewald contribution = -145.50744915 Ry smearing contrib. (-TS) = -0.00054577 Ry convergence has been achieved in 23 iterations Writing output data file CaFeO2.save init_run : 0.88s CPU 1.07s WALL ( 1 calls) electrons : 43.28s CPU 46.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.60s CPU 0.67s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.78s CPU 38.81s WALL ( 23 calls) sum_band : 6.43s CPU 6.50s WALL ( 23 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 24 calls) v_h : 0.00s CPU 0.01s WALL ( 24 calls) v_xc : 0.08s CPU 0.06s WALL ( 24 calls) newd : 0.95s CPU 0.95s WALL ( 24 calls) mix_rho : 0.04s CPU 0.05s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 1880 calls) cegterg : 34.44s CPU 35.13s WALL ( 920 calls) Called by sum_band: sum_band:bec : 1.95s CPU 1.98s WALL ( 920 calls) addusdens : 0.56s CPU 0.58s WALL ( 23 calls) Called by *egterg: h_psi : 17.39s CPU 18.02s WALL ( 3730 calls) s_psi : 1.46s CPU 1.53s WALL ( 3730 calls) g_psi : 0.03s CPU 0.04s WALL ( 2770 calls) cdiaghg : 13.52s CPU 13.50s WALL ( 3690 calls) cegterg:over : 0.84s CPU 0.85s WALL ( 2770 calls) cegterg:upda : 0.66s CPU 0.60s WALL ( 2770 calls) cegterg:last : 0.27s CPU 0.28s WALL ( 921 calls) cdiaghg:chol : 0.74s CPU 0.70s WALL ( 3690 calls) cdiaghg:inve : 0.34s CPU 0.33s WALL ( 3690 calls) cdiaghg:para : 0.74s CPU 0.80s WALL ( 7380 calls) Called by h_psi: h_psi:vloc : 15.00s CPU 15.48s WALL ( 3730 calls) h_psi:vnl : 2.38s CPU 2.52s WALL ( 3730 calls) add_vuspsi : 1.24s CPU 1.34s WALL ( 3730 calls) General routines calbec : 1.54s CPU 1.57s WALL ( 4650 calls) fft : 0.16s CPU 0.15s WALL ( 728 calls) ffts : 0.01s CPU 0.02s WALL ( 188 calls) fftw : 16.74s CPU 17.21s WALL ( 426736 calls) interpolate : 0.04s CPU 0.05s WALL ( 188 calls) Parallel routines fft_scatter : 8.38s CPU 8.69s WALL ( 427652 calls) PWSCF : 47.12s CPU 52.31s WALL This run was terminated on: 16:39:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=