Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:10:19 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 23 7 1020 441 75 Max 41 24 9 1025 460 77 Sum 1473 853 261 36837 16273 2715 bravais-lattice index = 14 lattice parameter (alat) = 7.5420 a.u. unit-cell volume = 373.5135 (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)= 7.542029 celldm(2)= 1.000000 celldm(3)= 0.870646 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 0.870646 ) 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 1.148572 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sr 10.00 87.62000 Sr( 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 0.1640817), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3281635), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4922452), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1666667 0.1640817), wk = 0.0317460 k( 7) = ( 0.0000000 0.1666667 0.3281635), wk = 0.0317460 k( 8) = ( 0.0000000 0.1666667 0.4922452), wk = 0.0317460 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 10) = ( 0.0000000 0.3333333 0.1640817), wk = 0.0317460 k( 11) = ( 0.0000000 0.3333333 0.3281635), wk = 0.0317460 k( 12) = ( 0.0000000 0.3333333 0.4922452), wk = 0.0317460 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.0000000 -0.5000000 0.1640817), wk = 0.0158730 k( 15) = ( 0.0000000 -0.5000000 0.3281635), wk = 0.0158730 k( 16) = ( 0.0000000 -0.5000000 0.4922452), wk = 0.0158730 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0158730 k( 18) = ( 0.1666667 0.1666667 0.1640817), wk = 0.0317460 k( 19) = ( 0.1666667 0.1666667 0.3281635), wk = 0.0317460 k( 20) = ( 0.1666667 0.1666667 0.4922452), wk = 0.0317460 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.1666667 0.3333333 0.1640817), wk = 0.0634921 k( 23) = ( 0.1666667 0.3333333 0.3281635), wk = 0.0634921 k( 24) = ( 0.1666667 0.3333333 0.4922452), wk = 0.0634921 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.1666667 -0.5000000 0.1640817), wk = 0.0317460 k( 27) = ( 0.1666667 -0.5000000 0.3281635), wk = 0.0317460 k( 28) = ( 0.1666667 -0.5000000 0.4922452), wk = 0.0317460 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0158730 k( 30) = ( 0.3333333 0.3333333 0.1640817), wk = 0.0317460 k( 31) = ( 0.3333333 0.3333333 0.3281635), wk = 0.0317460 k( 32) = ( 0.3333333 0.3333333 0.4922452), wk = 0.0317460 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0158730 k( 34) = ( 0.3333333 -0.5000000 0.1640817), wk = 0.0317460 k( 35) = ( 0.3333333 -0.5000000 0.3281635), wk = 0.0317460 k( 36) = ( 0.3333333 -0.5000000 0.4922452), wk = 0.0317460 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 38) = ( -0.5000000 -0.5000000 0.1640817), wk = 0.0079365 k( 39) = ( -0.5000000 -0.5000000 0.3281635), wk = 0.0079365 k( 40) = ( -0.5000000 -0.5000000 0.4922452), 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: 36837 G-vectors FFT dimensions: ( 45, 45, 40) Smooth grid: 16273 G-vectors FFT dimensions: ( 36, 36, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 124, 38) NL pseudopotentials 0.09 Mb ( 62, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1025) G-vector shells 0.00 Mb ( 533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 124, 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 29.99186, renormalised to 30.00000 Starting wfc are 50 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 35.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 5.5 secs total energy = -195.52032831 Ry Harris-Foulkes estimate = -196.63661754 Ry estimated scf accuracy < 1.39743710 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 4.0 total cpu time spent up to now is 8.0 secs total energy = -194.37532769 Ry Harris-Foulkes estimate = -199.22126174 Ry estimated scf accuracy < 19.55247493 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 3.9 total cpu time spent up to now is 10.4 secs total energy = -196.35775496 Ry Harris-Foulkes estimate = -196.60871009 Ry estimated scf accuracy < 1.00778372 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-03, avg # of iterations = 2.2 total cpu time spent up to now is 12.1 secs total energy = -196.44517706 Ry Harris-Foulkes estimate = -196.45218561 Ry estimated scf accuracy < 0.05126110 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 4.6 total cpu time spent up to now is 14.6 secs total energy = -196.45949399 Ry Harris-Foulkes estimate = -196.46709297 Ry estimated scf accuracy < 0.02823579 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-05, avg # of iterations = 1.2 total cpu time spent up to now is 16.0 secs total energy = -196.46181235 Ry Harris-Foulkes estimate = -196.46235330 Ry estimated scf accuracy < 0.00330222 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 4.6 total cpu time spent up to now is 18.6 secs total energy = -196.46348738 Ry Harris-Foulkes estimate = -196.46490282 Ry estimated scf accuracy < 0.01003110 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 1.0 total cpu time spent up to now is 20.0 secs total energy = -196.46243901 Ry Harris-Foulkes estimate = -196.46373035 Ry estimated scf accuracy < 0.00567094 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 3.0 total cpu time spent up to now is 21.9 secs total energy = -196.46255370 Ry Harris-Foulkes estimate = -196.46283035 Ry estimated scf accuracy < 0.00112527 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 3.2 total cpu time spent up to now is 23.7 secs total energy = -196.46253512 Ry Harris-Foulkes estimate = -196.46265114 Ry estimated scf accuracy < 0.00033291 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 4.0 total cpu time spent up to now is 25.9 secs total energy = -196.46264392 Ry Harris-Foulkes estimate = -196.46264522 Ry estimated scf accuracy < 0.00000276 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 4.0 total cpu time spent up to now is 28.5 secs total energy = -196.46264722 Ry Harris-Foulkes estimate = -196.46264728 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-10, avg # of iterations = 3.5 total cpu time spent up to now is 30.5 secs total energy = -196.46264727 Ry Harris-Foulkes estimate = -196.46264728 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 2.2 total cpu time spent up to now is 32.1 secs total energy = -196.46264726 Ry Harris-Foulkes estimate = -196.46264727 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-11, avg # of iterations = 2.1 total cpu time spent up to now is 33.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2043 PWs) bands (ev): -24.3769 -24.3769 -9.0840 -9.0840 -8.2631 -8.2631 -7.1398 -7.1398 -6.0957 -6.0957 -5.8807 -5.8807 5.0018 5.0018 5.0489 5.0489 6.4954 6.4954 7.0147 7.0147 7.3049 7.3049 7.3453 7.3453 7.6248 7.6248 8.1869 8.1869 8.7487 8.7487 8.8056 8.8056 9.3730 9.3730 11.5684 11.5684 13.4388 13.4388 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1641 ( 2031 PWs) bands (ev): -24.3622 -24.3622 -9.2238 -9.2238 -8.2431 -8.2431 -7.0860 -7.0860 -6.0652 -6.0652 -5.8167 -5.8167 4.9319 4.9319 4.9732 4.9732 5.9026 5.9026 6.7354 6.7354 7.2139 7.2139 7.2511 7.2511 8.1569 8.1569 8.2070 8.2070 8.7119 8.7119 8.7668 8.7668 9.3755 9.3755 11.7805 11.7805 14.0333 14.0333 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3282 ( 2022 PWs) bands (ev): -24.3290 -24.3290 -9.5126 -9.5126 -8.1976 -8.1976 -6.9803 -6.9803 -5.9950 -5.9950 -5.6737 -5.6737 4.7519 4.7519 4.7778 4.7778 5.0807 5.0807 6.1878 6.1878 7.0668 7.0668 7.0993 7.0993 8.2522 8.2522 8.5898 8.5898 8.6675 8.6675 8.9146 8.9146 9.3799 9.3799 12.3431 12.3431 15.5723 15.5723 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4922 ( 2062 PWs) bands (ev): -24.3021 -24.3021 -9.7260 -9.7260 -8.1604 -8.1604 -6.9048 -6.9048 -5.9372 -5.9372 -5.5586 -5.5586 4.5659 4.5659 4.5945 4.5945 4.6001 4.6001 5.8047 5.8047 6.9955 6.9955 7.0270 7.0270 8.2877 8.2877 8.5064 8.5064 8.5784 8.5784 9.3813 9.3813 9.3829 9.3829 13.0240 13.0240 16.2358 16.2358 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2025 PWs) bands (ev): -24.3719 -24.3719 -9.1034 -9.1034 -8.3863 -8.3863 -7.0428 -7.0428 -6.0064 -6.0064 -5.8366 -5.8366 4.6354 4.6354 5.0609 5.0609 6.3876 6.3876 6.7638 6.7638 6.7816 6.7816 6.8296 6.8296 7.7526 7.7526 8.6859 8.6859 8.7915 8.7915 9.1072 9.1072 9.7498 9.7498 11.9719 11.9719 13.8738 13.8739 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 0.1641 ( 2026 PWs) bands (ev): -24.3575 -24.3575 -9.1995 -9.1995 -8.3637 -8.3637 -7.0215 -7.0215 -6.0254 -6.0254 -5.7689 -5.7689 4.6011 4.6011 5.0015 5.0015 5.8612 5.8612 6.4802 6.4802 6.7510 6.7510 6.8918 6.8918 8.1763 8.1763 8.6723 8.6723 8.7485 8.7485 9.0575 9.0575 9.7623 9.7623 12.1880 12.1880 14.3669 14.3669 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 0.3282 ( 2032 PWs) bands (ev): -24.3248 -24.3248 -9.4252 -9.4252 -8.2884 -8.2884 -6.9757 -6.9757 -6.0107 -6.0107 -5.6799 -5.6799 4.5116 4.5116 4.8345 4.8345 5.1508 5.1508 6.0663 6.0663 6.6375 6.6375 6.7977 6.7977 8.5873 8.5873 8.6879 8.6879 8.7888 8.7888 9.0454 9.0454 9.8002 9.8002 12.6656 12.6656 15.6557 15.6557 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 0.4922 ( 2043 PWs) bands (ev): -24.2984 -24.2984 -9.6073 -9.6073 -8.2124 -8.2124 -6.9416 -6.9416 -5.9745 -5.9745 -5.6382 -5.6382 4.4483 4.4483 4.6702 4.6702 4.6996 4.6996 5.7896 5.7896 6.5944 6.5944 6.6919 6.6919 8.4902 8.4902 8.6878 8.6878 8.8154 8.8154 9.3838 9.3838 9.8787 9.8787 13.0988 13.0988 16.1790 16.1790 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 ( 2010 PWs) bands (ev): -24.3618 -24.3618 -9.2115 -9.2115 -8.4720 -8.4720 -6.9321 -6.9321 -5.9197 -5.9197 -5.6604 -5.6604 3.9509 3.9509 5.1693 5.1693 6.0794 6.0794 6.1817 6.1817 6.2277 6.2277 6.3848 6.3848 7.9783 7.9783 8.8072 8.8072 9.2891 9.2891 9.6384 9.6384 10.1064 10.1064 12.8180 12.8180 14.7194 14.7194 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1641 ( 2022 PWs) bands (ev): -24.3479 -24.3479 -9.1827 -9.1827 -8.5217 -8.5217 -6.9294 -6.9294 -5.9451 -5.9451 -5.6884 -5.6884 3.9587 3.9587 5.1527 5.1527 5.7721 5.7721 6.1001 6.1001 6.1299 6.1299 6.4516 6.4516 8.2676 8.2676 8.7353 8.7353 9.2700 9.2700 9.5875 9.5875 10.1318 10.1318 13.1276 13.1276 14.9132 14.9132 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 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3282 ( 2035 PWs) bands (ev): -24.3165 -24.3165 -9.1953 -9.1953 -8.5309 -8.5309 -6.9482 -6.9482 -5.9944 -5.9944 -5.7512 -5.7512 3.9762 3.9762 5.0492 5.0492 5.2048 5.2048 5.9678 5.9678 5.9782 5.9782 6.5836 6.5836 8.5513 8.5513 8.8746 8.8746 9.2391 9.2391 9.4903 9.4903 10.2267 10.2267 13.4456 13.4456 15.5456 15.5456 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 0.9306 0.9306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4922 ( 2034 PWs) bands (ev): -24.2910 -24.2910 -9.2870 -9.2870 -8.4183 -8.4183 -7.0075 -7.0075 -6.0392 -6.0392 -5.7827 -5.7827 3.9928 3.9928 4.7972 4.7972 4.9027 4.9027 5.9352 5.9352 5.9529 5.9529 6.6207 6.6207 8.4096 8.4096 9.2200 9.2200 9.3100 9.3100 9.4383 9.4383 10.4301 10.4301 13.1978 13.1978 15.6616 15.6616 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2032 PWs) bands (ev): -24.3568 -24.3568 -9.2891 -9.2891 -8.4647 -8.4647 -6.8967 -6.8967 -5.8996 -5.8996 -5.5536 -5.5536 3.6438 3.6438 5.2748 5.2748 5.8036 5.8036 5.9051 5.9051 6.1351 6.1351 6.2104 6.2104 8.0920 8.0920 8.8191 8.8191 9.5242 9.5242 9.8765 9.8765 10.2185 10.2185 13.2231 13.2231 14.8970 14.8970 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 0.5279 0.5279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1641 ( 2026 PWs) bands (ev): -24.3431 -24.3431 -9.1971 -9.1971 -8.5606 -8.5606 -6.8938 -6.8938 -5.9018 -5.9018 -5.6581 -5.6581 3.6598 3.6598 5.3232 5.3232 5.7411 5.7411 5.7766 5.7766 6.0517 6.0517 6.1700 6.1700 8.3281 8.3281 8.7366 8.7366 9.5016 9.5016 9.8329 9.8329 10.2414 10.2414 13.7513 13.7513 14.7063 14.7063 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 0.8543 0.8543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3282 ( 2038 PWs) bands (ev): -24.3123 -24.3123 -8.9635 -8.9635 -8.7698 -8.7698 -6.9276 -6.9276 -5.9414 -5.9414 -5.8368 -5.8368 3.6949 3.6949 5.2050 5.2050 5.4170 5.4170 5.4401 5.4401 6.1190 6.1190 6.4067 6.4067 8.5286 8.5286 8.8951 8.8951 9.4624 9.4624 9.7492 9.7492 10.3409 10.3409 14.0493 14.0493 14.9903 14.9903 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 = 0.0000-0.5000 0.4922 ( 2034 PWs) bands (ev): -24.2873 -24.2873 -8.9595 -8.9595 -8.6995 -8.6995 -7.0354 -7.0354 -6.0707 -6.0707 -5.8436 -5.8436 3.7227 3.7227 4.7955 4.7955 5.1562 5.1562 5.5438 5.5438 6.1054 6.1054 6.6935 6.6935 8.3672 8.3672 9.3546 9.3546 9.4419 9.4419 9.6909 9.6909 10.5909 10.5909 13.1958 13.1958 15.4630 15.4630 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2035 PWs) bands (ev): -24.3669 -24.3669 -9.0962 -9.0962 -8.5310 -8.5310 -6.9374 -6.9374 -5.9079 -5.9079 -5.8104 -5.8104 4.4208 4.4208 4.8654 4.8654 5.9302 5.9302 6.2807 6.2807 6.5523 6.5523 7.1349 7.1349 7.8336 7.8336 8.8184 8.8184 9.0231 9.0231 9.1756 9.1756 10.2760 10.2760 12.2809 12.2809 14.2363 14.2363 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 0.1641 ( 2026 PWs) bands (ev): -24.3528 -24.3528 -9.1677 -9.1677 -8.4791 -8.4791 -6.9655 -6.9655 -5.9812 -5.9812 -5.7257 -5.7257 4.4118 4.4118 4.8331 4.8331 5.6615 5.6615 6.1884 6.1884 6.3252 6.3252 7.1097 7.1097 8.1681 8.1681 8.8449 8.8449 8.9963 8.9963 9.1161 9.1161 10.2848 10.2848 12.4951 12.4951 14.6346 14.6346 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 0.3282 ( 2027 PWs) bands (ev): -24.3207 -24.3207 -9.3424 -9.3424 -8.3537 -8.3537 -6.9889 -6.9889 -6.0309 -6.0309 -5.6826 -5.6826 4.3738 4.3738 4.7506 4.7506 5.1880 5.1880 5.9652 5.9652 6.0695 6.0695 6.9385 6.9385 8.6117 8.6117 8.8805 8.8805 8.9700 8.9700 9.1244 9.1244 10.3025 10.3025 12.8641 12.8641 15.5209 15.5209 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 0.4922 ( 2036 PWs) bands (ev): -24.2947 -24.2947 -9.4918 -9.4918 -8.2417 -8.2417 -6.9836 -6.9836 -6.0166 -6.0166 -5.7266 -5.7266 4.3580 4.3580 4.6821 4.6821 4.8490 4.8490 5.7354 5.7354 6.0046 6.0046 6.7718 6.7718 8.6467 8.6467 8.8655 8.8655 8.9251 8.9251 9.5122 9.5122 10.3150 10.3150 12.9808 12.9808 15.8209 15.8209 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 0.7299 0.7299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2030 PWs) bands (ev): -24.3570 -24.3570 -9.1664 -9.1664 -8.6528 -8.6528 -6.8087 -6.8087 -5.8233 -5.8233 -5.6416 -5.6416 3.7801 3.7801 4.7990 4.7990 5.1680 5.1680 6.0859 6.0859 6.2112 6.2112 6.9537 6.9537 7.9794 7.9794 9.0805 9.0805 9.2668 9.2668 9.6316 9.6316 10.8081 10.8081 13.1328 13.1328 14.7956 14.7956 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1641 ( 2020 PWs) bands (ev): -24.3434 -24.3434 -9.1362 -9.1362 -8.6376 -8.6376 -6.8770 -6.8770 -5.8975 -5.8975 -5.6510 -5.6510 3.8124 3.8124 4.7941 4.7941 5.1566 5.1566 5.9316 5.9316 6.0856 6.0856 6.9579 6.9579 8.2066 8.2066 9.0385 9.0385 9.2846 9.2846 9.5939 9.5939 10.8249 10.8249 13.3737 13.3737 14.7693 14.7693 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 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3282 ( 2037 PWs) bands (ev): -24.3124 -24.3124 -9.1273 -9.1273 -8.5453 -8.5453 -6.9874 -6.9874 -6.0342 -6.0342 -5.7403 -5.7403 3.8824 3.8824 4.7641 4.7641 5.1147 5.1147 5.6413 5.6413 5.9105 5.9105 6.9143 6.9143 8.5992 8.5992 9.0602 9.0602 9.3205 9.3205 9.5179 9.5179 10.8715 10.8715 13.2737 13.2737 15.0938 15.0938 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 0.6390 0.6390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.4922 ( 2039 PWs) bands (ev): -24.2873 -24.2873 -9.1815 -9.1815 -8.3940 -8.3940 -7.0619 -7.0619 -6.0940 -6.0940 -5.8878 -5.8878 3.9394 3.9394 4.7611 4.7611 5.0034 5.0034 5.4834 5.4834 5.8218 5.8218 6.8494 6.8494 8.6419 8.6419 9.3099 9.3099 9.3670 9.3670 9.5669 9.5669 10.9497 10.9497 12.6162 12.6162 15.8036 15.8036 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 0.0460 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2014 PWs) bands (ev): -24.3521 -24.3521 -9.2404 -9.2404 -8.6498 -8.6498 -6.7652 -6.7652 -5.8072 -5.8072 -5.5325 -5.5325 3.4700 3.4700 4.8306 4.8306 4.8468 4.8468 6.0129 6.0129 6.0496 6.0496 6.8279 6.8279 8.0479 8.0479 9.0904 9.0904 9.4958 9.4958 9.8642 9.8642 10.9539 10.9539 13.6793 13.6793 14.7046 14.7046 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 0.9000 0.9000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1641 ( 2036 PWs) bands (ev): -24.3387 -24.3387 -9.1481 -9.1481 -8.6748 -8.6748 -6.8396 -6.8396 -5.8543 -5.8543 -5.6224 -5.6224 3.5090 3.5090 4.8628 4.8628 4.8948 4.8948 5.8386 5.8386 6.0207 6.0207 6.8206 6.8206 8.2362 8.2362 9.0432 9.0432 9.5053 9.5053 9.8347 9.8347 10.9721 10.9721 14.1392 14.1392 14.3301 14.3301 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 0.8170 0.8170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3282 ( 2034 PWs) bands (ev): -24.3082 -24.3082 -8.9133 -8.9133 -8.7513 -8.7513 -6.9742 -6.9742 -6.0172 -6.0172 -5.7955 -5.7955 3.5936 3.5936 4.9084 4.9084 4.9441 4.9441 5.5136 5.5136 5.9827 5.9827 6.8532 6.8532 8.5872 8.5872 9.0733 9.0733 9.5248 9.5248 9.7670 9.7670 11.0257 11.0257 13.3731 13.3731 15.2547 15.2547 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 0.5158 0.5158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.4922 ( 2034 PWs) bands (ev): -24.2836 -24.2836 -8.8644 -8.8644 -8.6428 -8.6428 -7.0949 -7.0949 -6.1374 -6.1374 -5.9528 -5.9528 3.6584 3.6584 4.9284 4.9284 5.0187 5.0187 5.1872 5.1872 5.9705 5.9705 6.9529 6.9529 8.6143 8.6143 9.4935 9.4935 9.5397 9.5397 9.7173 9.7173 11.1425 11.1425 12.3689 12.3689 15.9749 15.9749 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 0.9143 0.9143 0.2632 0.2632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2042 PWs) bands (ev): -24.3475 -24.3475 -9.1090 -9.1090 -8.9019 -8.9019 -6.6510 -6.6510 -5.6584 -5.6584 -5.5599 -5.5599 3.2682 3.2682 4.3781 4.3781 4.4456 4.4456 5.8725 5.8725 5.9253 5.9253 7.3635 7.3635 7.9667 7.9667 9.3971 9.3971 9.5439 9.5439 9.6648 9.6648 11.7994 11.7994 13.9971 13.9971 14.8042 14.8042 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 0.9999 0.9999 0.2076 0.2076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1641 ( 2039 PWs) bands (ev): -24.3342 -24.3342 -9.0597 -9.0597 -8.8230 -8.8230 -6.7838 -6.7838 -5.8109 -5.8109 -5.5848 -5.5848 3.3376 3.3376 4.4474 4.4474 4.4941 4.4941 5.8140 5.8140 5.8463 5.8463 7.3753 7.3753 8.1422 8.1422 9.4377 9.4377 9.5228 9.5228 9.6367 9.6367 11.8077 11.8077 13.8818 13.8818 14.7664 14.7664 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 0.9984 0.9984 0.5533 0.5533 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3282 ( 2032 PWs) bands (ev): -24.3042 -24.3042 -8.9620 -8.9620 -8.6139 -8.6139 -7.0338 -7.0338 -6.0685 -6.0685 -5.7840 -5.7840 3.4973 3.4973 4.4562 4.4562 4.7566 4.7566 5.6622 5.6622 5.7256 5.7256 7.3463 7.3463 8.5915 8.5915 9.4797 9.4797 9.5206 9.5206 9.5959 9.5959 11.8251 11.8251 12.8161 12.8161 15.3801 15.3801 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 0.9670 0.9670 0.5918 0.5918 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4922 ( 2028 PWs) bands (ev): -24.2799 -24.2799 -8.9054 -8.9054 -8.3949 -8.3949 -7.1913 -7.1913 -6.2135 -6.2135 -6.0694 -6.0694 3.6304 3.6304 4.4646 4.4646 5.0528 5.0528 5.4421 5.4421 5.6658 5.6658 7.2783 7.2783 9.0234 9.0234 9.4782 9.4782 9.5765 9.5765 9.6763 9.6763 11.7176 11.7176 11.8379 11.8379 15.8421 15.8421 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 0.9704 0.9704 0.0234 0.0234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2048 PWs) bands (ev): -24.3426 -24.3426 -9.1516 -9.1516 -8.9309 -8.9309 -6.5966 -6.5966 -5.6246 -5.6246 -5.4664 -5.4664 2.9755 2.9755 4.0888 4.0888 4.3571 4.3571 5.7836 5.7836 5.7910 5.7910 7.4388 7.4388 7.9576 7.9576 9.5292 9.5292 9.6004 9.6004 9.8463 9.8463 12.1424 12.1424 14.6165 14.6165 14.8367 14.8367 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 0.4348 0.4348 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1641 ( 2040 PWs) bands (ev): -24.3296 -24.3296 -9.0582 -9.0582 -8.8674 -8.8674 -6.7402 -6.7402 -5.7677 -5.7677 -5.5593 -5.5593 3.0506 3.0506 4.2707 4.2707 4.3664 4.3664 5.7258 5.7258 5.7742 5.7742 7.4608 7.4608 8.1183 8.1183 9.5472 9.5472 9.5993 9.5993 9.8302 9.8302 12.1478 12.1478 13.9635 13.9635 15.2156 15.2156 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 0.1700 0.1700 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3282 ( 2038 PWs) bands (ev): -24.3001 -24.3001 -8.8178 -8.8178 -8.7151 -8.7151 -7.0391 -7.0391 -6.0752 -6.0752 -5.8276 -5.8276 3.2235 3.2235 4.3885 4.3885 4.6547 4.6547 5.6022 5.6022 5.7555 5.7555 7.4924 7.4924 8.5735 8.5735 9.5217 9.5217 9.6742 9.6742 9.7957 9.7957 12.1435 12.1435 12.5995 12.5995 15.8484 15.8484 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 0.5734 0.5734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.4922 ( 2022 PWs) bands (ev): -24.2763 -24.2763 -8.6307 -8.6307 -8.5253 -8.5253 -7.2647 -7.2647 -6.2983 -6.2983 -6.1264 -6.1264 3.3663 3.3663 4.4093 4.4093 4.9857 4.9857 5.4586 5.4586 5.7499 5.7499 7.5118 7.5118 9.1171 9.1171 9.6110 9.6110 9.7282 9.7282 9.7862 9.7862 11.2689 11.2689 12.1878 12.1878 15.7184 15.7185 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 0.0019 0.0019 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 ( 2016 PWs) bands (ev): -24.3379 -24.3379 -9.1460 -9.1460 -9.0080 -9.0080 -6.5386 -6.5386 -5.5603 -5.5603 -5.4000 -5.4000 2.6888 2.6888 3.8055 3.8055 4.2317 4.2317 5.6739 5.6739 5.6813 5.6813 7.6062 7.6062 7.9145 7.9145 9.6208 9.6208 9.8060 9.8060 9.8651 9.8651 12.6332 12.6332 14.6222 14.6222 15.6700 15.6700 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 0.0009 0.0009 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 0.1641 ( 2040 PWs) bands (ev): -24.3251 -24.3251 -9.0472 -9.0472 -8.9189 -8.9189 -6.6926 -6.6926 -5.7240 -5.7240 -5.5356 -5.5356 2.7719 2.7719 4.0553 4.0553 4.2396 4.2396 5.6649 5.6649 5.6709 5.6709 7.6451 7.6451 8.0686 8.0686 9.6647 9.6647 9.7919 9.7919 9.8523 9.8523 12.6346 12.6346 13.8336 13.8336 16.0758 16.0758 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 0.3282 ( 2036 PWs) bands (ev): -24.2961 -24.2961 -8.7806 -8.7806 -8.6900 -8.6900 -7.0536 -7.0536 -6.0928 -6.0928 -5.8682 -5.8682 2.9652 2.9652 4.2574 4.2574 4.5792 4.5792 5.6376 5.6376 5.6720 5.6720 7.7350 7.7350 8.5458 8.5458 9.7544 9.7544 9.7652 9.7652 9.8389 9.8389 12.2610 12.2610 12.6386 12.6386 16.0549 16.0557 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 0.4922 ( 2032 PWs) bands (ev): -24.2726 -24.2726 -8.4764 -8.4764 -8.4617 -8.4617 -7.3942 -7.3942 -6.4044 -6.4044 -6.1785 -6.1785 3.1273 3.1273 4.2718 4.2718 4.9647 4.9647 5.6252 5.6252 5.6799 5.6799 7.8098 7.8098 9.3648 9.3648 9.7532 9.7532 9.7794 9.7794 9.8815 9.8815 10.7261 10.7261 12.6417 12.6417 15.5617 15.5781 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 9.5257 ev ! total energy = -196.46264726 Ry Harris-Foulkes estimate = -196.46264727 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.81132050 Ry hartree contribution = 36.59577138 Ry xc contribution = -64.02610030 Ry ewald contribution = -141.22043386 Ry smearing contrib. (-TS) = -0.00056398 Ry convergence has been achieved in 15 iterations Writing output data file SrFeO2.save init_run : 0.82s CPU 0.89s WALL ( 1 calls) electrons : 29.80s CPU 30.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 24.66s CPU 25.24s WALL ( 15 calls) sum_band : 4.38s CPU 4.45s WALL ( 15 calls) v_of_rho : 0.03s CPU 0.05s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.03s CPU 0.04s WALL ( 16 calls) newd : 0.67s CPU 0.69s WALL ( 16 calls) mix_rho : 0.04s CPU 0.03s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1240 calls) cegterg : 23.78s CPU 24.12s WALL ( 600 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.29s WALL ( 600 calls) addusdens : 0.46s CPU 0.45s WALL ( 15 calls) Called by *egterg: h_psi : 12.32s CPU 12.94s WALL ( 2567 calls) s_psi : 1.03s CPU 1.04s WALL ( 2567 calls) g_psi : 0.02s CPU 0.03s WALL ( 1927 calls) cdiaghg : 9.20s CPU 8.91s WALL ( 2527 calls) cegterg:over : 0.59s CPU 0.58s WALL ( 1927 calls) cegterg:upda : 0.36s CPU 0.41s WALL ( 1927 calls) cegterg:last : 0.21s CPU 0.19s WALL ( 600 calls) cdiaghg:chol : 0.46s CPU 0.47s WALL ( 2527 calls) cdiaghg:inve : 0.21s CPU 0.20s WALL ( 2527 calls) cdiaghg:para : 0.46s CPU 0.54s WALL ( 5054 calls) Called by h_psi: h_psi:vloc : 10.60s CPU 11.15s WALL ( 2567 calls) h_psi:vnl : 1.71s CPU 1.77s WALL ( 2567 calls) add_vuspsi : 0.90s CPU 0.92s WALL ( 2567 calls) General routines calbec : 1.12s CPU 1.12s WALL ( 3167 calls) fft : 0.10s CPU 0.09s WALL ( 480 calls) ffts : 0.01s CPU 0.01s WALL ( 124 calls) fftw : 11.79s CPU 12.37s WALL ( 285412 calls) interpolate : 0.04s CPU 0.04s WALL ( 124 calls) Parallel routines fft_scatter : 6.20s CPU 6.28s WALL ( 286016 calls) PWSCF : 33.62s CPU 37.30s WALL This run was terminated on: 18:10:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=