Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 3 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 24 18 5 910 608 97 Max 25 19 6 917 629 106 Sum 885 681 213 32859 22305 3615 bravais-lattice index = 14 lattice parameter (alat) = 6.8540 a.u. unit-cell volume = 530.2542 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 6.854036 celldm(2)= 1.000000 celldm(3)= 1.646816 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 1.646816 ) 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 0.607233 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1518081), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3036163), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1518081), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.3036163), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1518081), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.3036163), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1518081), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.3036163), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1518081), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.3036163), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1518081), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.3036163), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1518081), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.3036163), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1518081), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.3036163), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1518081), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.3036163), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1518081), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.3036163), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 32859 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 22305 G-vectors FFT dimensions: ( 30, 30, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 172, 50) NL pseudopotentials 0.22 Mb ( 86, 164) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 917) G-vector shells 0.00 Mb ( 471) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 172, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.25 Mb ( 164, 2, 50) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 41.99740, renormalised to 42.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 21.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.8 secs total energy = -284.65870530 Ry Harris-Foulkes estimate = -285.85756365 Ry estimated scf accuracy < 1.38316143 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.3 total cpu time spent up to now is 8.9 secs total energy = -282.15378401 Ry Harris-Foulkes estimate = -295.83921132 Ry estimated scf accuracy < 102.27929234 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 5.0 total cpu time spent up to now is 13.0 secs total energy = -285.72370883 Ry Harris-Foulkes estimate = -285.86988905 Ry estimated scf accuracy < 4.65850433 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 1.2 total cpu time spent up to now is 14.9 secs total energy = -285.71182627 Ry Harris-Foulkes estimate = -285.77601083 Ry estimated scf accuracy < 0.82746151 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 2.5 total cpu time spent up to now is 17.0 secs total energy = -285.76265330 Ry Harris-Foulkes estimate = -285.77590584 Ry estimated scf accuracy < 0.07196835 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 5.2 total cpu time spent up to now is 20.2 secs total energy = -285.80623522 Ry Harris-Foulkes estimate = -285.80751586 Ry estimated scf accuracy < 0.03984833 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-05, avg # of iterations = 1.2 total cpu time spent up to now is 22.1 secs total energy = -285.80921204 Ry Harris-Foulkes estimate = -285.81079185 Ry estimated scf accuracy < 0.30655604 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 23.9 secs total energy = -285.79796171 Ry Harris-Foulkes estimate = -285.80951086 Ry estimated scf accuracy < 0.26678311 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-05, avg # of iterations = 1.1 total cpu time spent up to now is 25.7 secs total energy = -285.80155194 Ry Harris-Foulkes estimate = -285.80269401 Ry estimated scf accuracy < 0.00750234 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.79E-05, avg # of iterations = 4.5 total cpu time spent up to now is 28.4 secs total energy = -285.80192820 Ry Harris-Foulkes estimate = -285.80386777 Ry estimated scf accuracy < 0.04232819 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -285.80270878 Ry Harris-Foulkes estimate = -285.80278221 Ry estimated scf accuracy < 0.00119914 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 4.3 total cpu time spent up to now is 32.7 secs total energy = -285.80284061 Ry Harris-Foulkes estimate = -285.80286980 Ry estimated scf accuracy < 0.00045467 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 1.4 total cpu time spent up to now is 34.6 secs total energy = -285.80286084 Ry Harris-Foulkes estimate = -285.80286235 Ry estimated scf accuracy < 0.00001223 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-08, avg # of iterations = 4.8 total cpu time spent up to now is 38.4 secs total energy = -285.80287281 Ry Harris-Foulkes estimate = -285.80287416 Ry estimated scf accuracy < 0.00000474 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 1.5 total cpu time spent up to now is 40.3 secs total energy = -285.80287330 Ry Harris-Foulkes estimate = -285.80287335 Ry estimated scf accuracy < 0.00000165 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.4 total cpu time spent up to now is 42.2 secs total energy = -285.80287328 Ry Harris-Foulkes estimate = -285.80287336 Ry estimated scf accuracy < 0.00000386 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 44.0 secs total energy = -285.80287324 Ry Harris-Foulkes estimate = -285.80287331 Ry estimated scf accuracy < 0.00000317 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 45.8 secs total energy = -285.80287317 Ry Harris-Foulkes estimate = -285.80287327 Ry estimated scf accuracy < 0.00000149 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 47.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2817 PWs) bands (ev): -1.4394 -1.4394 0.2369 0.2369 5.3964 5.3964 7.9198 7.9198 8.1949 8.1949 8.2545 8.2545 9.3702 9.3702 9.4063 9.4063 9.6652 9.6652 9.8276 9.8276 9.8455 9.8455 10.0129 10.0129 10.6981 10.6981 10.7289 10.7289 10.8154 10.8154 11.2752 11.2752 11.4649 11.4649 11.7100 11.7100 12.1301 12.1301 12.1981 12.1981 12.2335 12.2335 12.2831 12.2831 12.3242 12.3242 12.5497 12.5497 13.2889 13.2889 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9855 0.9855 0.8341 0.8341 0.1156 0.1156 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1518 ( 2804 PWs) bands (ev): -1.2449 -1.2449 -0.0798 -0.0798 5.7177 5.7177 7.4696 7.4696 8.2162 8.2162 8.2808 8.2808 9.4198 9.4198 9.5297 9.5297 9.6596 9.6596 9.8005 9.8005 9.9273 9.9273 10.4294 10.4294 10.5175 10.5175 10.7003 10.7003 10.7604 10.7604 11.1536 11.1536 11.5673 11.5673 11.5945 11.5945 11.6235 11.6235 11.6918 11.6918 12.4270 12.4270 12.5448 12.5448 12.8826 12.8826 12.9570 12.9570 13.2895 13.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3036 ( 2824 PWs) bands (ev): -0.7472 -0.7472 -0.6909 -0.6909 6.4226 6.4226 6.6186 6.6186 8.2398 8.2398 8.3092 8.3092 9.4336 9.4336 9.6372 9.6372 9.7542 9.7542 9.8860 9.8860 10.0597 10.0597 10.3365 10.3365 10.6231 10.6231 10.8086 10.8086 10.8833 10.8833 11.0781 11.0781 11.2769 11.2769 11.3325 11.3325 11.4628 11.4628 11.6392 11.6392 12.5122 12.5122 12.5438 12.5438 13.2883 13.2883 13.5151 13.5151 13.6264 13.6264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2805 PWs) bands (ev): -1.2580 -1.2580 0.3209 0.3209 5.5961 5.5961 7.8122 7.8122 7.8596 7.8596 8.2281 8.2281 8.4373 8.4373 9.4249 9.4249 9.4932 9.4932 9.6701 9.6701 9.9776 9.9776 10.3660 10.3660 10.6550 10.6550 10.6931 10.6931 10.8448 10.8448 11.2414 11.2414 11.6265 11.6265 11.7542 11.7542 12.1181 12.1181 12.1434 12.1434 12.2391 12.2391 12.2635 12.2635 12.3089 12.3089 12.5196 12.5196 13.2264 13.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7690 0.7690 0.3565 0.3565 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1518 ( 2802 PWs) bands (ev): -1.0705 -1.0705 0.0313 0.0313 5.8409 5.8409 7.3957 7.3957 7.8351 7.8351 8.2552 8.2552 8.5814 8.5814 9.4087 9.4087 9.5109 9.5109 9.8505 9.8505 10.1293 10.1293 10.3201 10.3201 10.6157 10.6157 10.6548 10.6548 10.8760 10.8760 11.2293 11.2293 11.6125 11.6125 11.6396 11.6396 11.7625 11.7625 11.8586 11.8586 12.3758 12.3758 12.4271 12.4271 12.6767 12.6767 12.8146 12.8146 13.3837 13.3837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.3036 ( 2820 PWs) bands (ev): -0.5918 -0.5918 -0.5441 -0.5441 6.4819 6.4819 6.5512 6.5512 7.8411 7.8411 8.2843 8.2843 8.7677 8.7677 9.4090 9.4090 9.4952 9.4952 9.8964 9.8964 10.2278 10.2278 10.4589 10.4589 10.5683 10.5683 10.7638 10.7638 11.0081 11.0081 11.1501 11.1501 11.2460 11.2460 11.5215 11.5215 11.7596 11.7596 11.8340 11.8340 12.4448 12.4448 12.4622 12.4622 12.9587 12.9587 13.1124 13.1124 13.2832 13.2832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2803 PWs) bands (ev): -0.7546 -0.7546 0.4781 0.4781 6.1192 6.1192 6.6371 6.6371 7.0191 7.0191 8.2230 8.2230 8.2861 8.2861 8.9225 8.9225 9.4940 9.4940 9.7323 9.7323 9.8250 9.8250 10.5613 10.5613 10.6121 10.6121 10.8698 10.8698 10.9372 10.9372 11.2291 11.2291 11.5198 11.5198 11.7625 11.7625 11.8410 11.8410 12.0645 12.0645 12.1652 12.1652 12.3168 12.3168 12.3659 12.3659 12.5705 12.5705 13.3844 13.3844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0109 0.0109 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1518 ( 2793 PWs) bands (ev): -0.5929 -0.5929 0.2792 0.2792 5.8793 5.8793 6.5771 6.5771 7.2345 7.2345 8.1873 8.1873 8.2837 8.2837 8.9301 8.9301 9.6980 9.6980 9.7222 9.7222 9.8683 9.8683 10.5673 10.5673 10.6271 10.6271 10.8283 10.8283 11.0347 11.0347 11.1562 11.1562 11.5883 11.5883 11.6739 11.6739 11.7933 11.7933 12.1094 12.1094 12.1475 12.1475 12.3143 12.3143 12.4553 12.4553 12.6598 12.6598 13.3264 13.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3036 ( 2808 PWs) bands (ev): -0.1895 -0.1895 -0.1631 -0.1631 6.0224 6.0224 6.0661 6.0661 7.5078 7.5078 8.1740 8.1740 8.3067 8.3067 8.9391 8.9391 9.6858 9.6858 9.7033 9.7033 10.0758 10.0758 10.6871 10.6871 10.7737 10.7737 10.7893 10.7893 10.9433 10.9433 11.0581 11.0581 11.4074 11.4074 11.7284 11.7284 11.9943 11.9943 12.0908 12.0908 12.1817 12.1817 12.3614 12.3614 12.5089 12.5089 12.5616 12.5616 13.4546 13.4546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2778 PWs) bands (ev): -0.0856 -0.0856 0.4139 0.4139 5.8305 5.8305 5.9945 5.9945 7.1057 7.1057 7.8605 7.8605 8.3371 8.3371 8.5465 8.5465 9.6130 9.6130 9.7115 9.7115 10.0709 10.0709 10.4028 10.4028 10.5777 10.5777 10.8109 10.8109 11.2280 11.2280 11.3417 11.3417 11.4682 11.4682 11.5744 11.5744 11.6060 11.6060 11.7828 11.7828 12.0943 12.0943 12.1183 12.1183 12.6141 12.6141 12.6913 12.6913 13.3284 13.3284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1518 ( 2782 PWs) bands (ev): 0.0103 0.0103 0.3717 0.3717 5.4331 5.4331 5.6594 5.6594 7.5471 7.5471 8.0247 8.0247 8.3591 8.3591 8.5622 8.5622 9.7031 9.7031 9.7826 9.7826 10.0489 10.0489 10.3819 10.3819 10.7526 10.7526 10.8890 10.8890 11.1977 11.1977 11.2316 11.2316 11.4117 11.4117 11.4831 11.4831 11.7035 11.7035 11.8399 11.8399 12.1768 12.1768 12.2516 12.2516 12.3859 12.3859 12.5742 12.5742 13.6013 13.6013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.5701 0.5701 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3036 ( 2782 PWs) bands (ev): 0.2148 0.2148 0.2211 0.2211 5.2711 5.2711 5.2743 5.2743 7.8682 7.8682 8.0962 8.0962 8.3811 8.3811 8.5790 8.5790 9.7431 9.7431 9.9174 9.9174 10.0090 10.0090 10.3969 10.3969 10.9689 10.9689 10.9853 10.9853 11.0641 11.0641 11.1962 11.1962 11.3243 11.3243 11.4519 11.4519 11.8415 11.8415 11.8928 11.8928 12.2374 12.2374 12.2869 12.2869 12.3000 12.3000 12.3412 12.3412 14.3022 14.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7897 0.7897 0.0899 0.0899 0.0365 0.0365 0.0018 0.0018 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2795 PWs) bands (ev): -1.0828 -1.0828 0.4002 0.4002 5.7908 5.7908 7.5866 7.5866 7.9202 7.9202 8.0573 8.0573 8.2071 8.2071 8.7405 8.7405 9.5344 9.5344 9.6958 9.6958 9.9599 9.9599 10.4468 10.4468 10.7606 10.7606 10.7823 10.7823 10.8829 10.8829 11.2247 11.2247 11.5636 11.5636 11.9377 11.9377 12.0286 12.0286 12.0728 12.0728 12.1794 12.1794 12.2184 12.2184 12.2590 12.2590 12.4888 12.4888 13.1659 13.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.9382 0.9382 0.4349 0.4349 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1518 ( 2800 PWs) bands (ev): -0.9026 -0.9026 0.1358 0.1358 5.9690 5.9690 7.2794 7.2794 7.8019 7.8019 8.0694 8.0694 8.2884 8.2884 8.9152 8.9152 9.5331 9.5331 9.8179 9.8179 10.1595 10.1595 10.1973 10.1973 10.7326 10.7326 10.7718 10.7718 10.9413 10.9413 11.3060 11.3060 11.5175 11.5175 11.6339 11.6339 11.8560 11.8560 12.0468 12.0468 12.3007 12.3007 12.3261 12.3261 12.6215 12.6215 12.6782 12.6782 13.2708 13.2708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0348 0.0348 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.3036 ( 2808 PWs) bands (ev): -0.4433 -0.4433 -0.4045 -0.4045 6.5009 6.5009 6.5589 6.5589 7.7571 7.7571 8.0803 8.0803 8.3894 8.3894 9.0277 9.0277 9.5317 9.5317 9.9640 9.9640 10.1334 10.1334 10.2059 10.2059 10.7281 10.7281 10.8998 10.8998 11.0717 11.0717 11.2315 11.2315 11.3623 11.3623 11.3913 11.3913 11.8896 11.8896 12.1216 12.1216 12.3554 12.3554 12.3772 12.3772 12.7928 12.7928 13.0542 13.0542 13.3173 13.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2796 PWs) bands (ev): -0.5993 -0.5993 0.5493 0.5493 6.2923 6.2923 6.7656 6.7656 6.9166 6.9166 8.1975 8.1975 8.2387 8.2387 8.4065 8.4065 9.5270 9.5270 9.6184 9.6184 9.9482 9.9482 10.2906 10.2906 10.7887 10.7887 10.9266 10.9266 10.9944 10.9944 11.1464 11.1464 11.5116 11.5116 11.7898 11.7898 11.8237 11.8237 12.0014 12.0014 12.2205 12.2205 12.2683 12.2683 12.4097 12.4097 12.5328 12.5328 13.3479 13.3479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9286 0.9286 0.2799 0.2799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1518 ( 2798 PWs) bands (ev): -0.4457 -0.4457 0.3681 0.3681 6.0507 6.0507 6.5589 6.5589 7.2890 7.2890 8.0682 8.0682 8.1787 8.1787 8.5477 8.5477 9.6242 9.6242 9.7033 9.7033 9.9607 9.9607 10.3234 10.3234 10.6537 10.6537 10.9089 10.9089 11.0348 11.0348 11.2968 11.2968 11.5100 11.5100 11.6342 11.6342 11.8614 11.8614 12.0734 12.0734 12.1760 12.1760 12.2610 12.2610 12.5161 12.5161 12.6855 12.6855 13.3586 13.3586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.3995 0.3995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.3036 ( 2790 PWs) bands (ev): -0.0623 -0.0623 -0.0445 -0.0445 6.0965 6.0965 6.1883 6.1883 7.6259 7.6259 7.9096 7.9096 8.0622 8.0622 8.6537 8.6537 9.6473 9.6473 9.8331 9.8331 10.0336 10.0336 10.3451 10.3451 10.6910 10.6910 10.8663 10.8663 11.0948 11.0948 11.2264 11.2264 11.4493 11.4493 11.5978 11.5978 12.0477 12.0477 12.1358 12.1358 12.2031 12.2031 12.2510 12.2510 12.5648 12.5648 12.6293 12.6293 13.5964 13.5964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9791 0.9791 0.5801 0.5801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 2803 PWs) bands (ev): 0.0342 0.0342 0.4954 0.4954 5.9594 5.9594 6.0608 6.0608 7.2058 7.2058 7.9299 7.9299 8.2511 8.2511 8.3257 8.3257 9.5506 9.5506 9.6165 9.6165 10.1222 10.1222 10.2276 10.2276 10.6887 10.6887 10.7673 10.7673 11.1165 11.1165 11.2391 11.2391 11.4330 11.4330 11.5869 11.5869 11.6891 11.6891 11.8422 11.8422 12.1951 12.1951 12.2085 12.2085 12.5838 12.5838 12.6568 12.6568 13.3078 13.3078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9883 0.9883 0.9691 0.9691 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1518 ( 2794 PWs) bands (ev): 0.1229 0.1229 0.4557 0.4557 5.6144 5.6144 5.7786 5.7786 7.5492 7.5492 8.0089 8.0089 8.2694 8.2694 8.3317 8.3317 9.6612 9.6612 9.6980 9.6980 10.0589 10.0589 10.3061 10.3061 10.6606 10.6606 10.8719 10.8719 11.0669 11.0669 11.2120 11.2120 11.4751 11.4751 11.5770 11.5770 11.7296 11.7296 11.9135 11.9135 12.2116 12.2116 12.2707 12.2707 12.4182 12.4182 12.5621 12.5621 13.5686 13.5686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9616 0.9616 0.2458 0.2458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3036 ( 2782 PWs) bands (ev): 0.3125 0.3125 0.3153 0.3153 5.4284 5.4284 5.4779 5.4779 7.9450 7.9450 8.0151 8.0151 8.1235 8.1235 8.3172 8.3172 9.7584 9.7584 9.8886 9.8886 9.9900 9.9900 10.3541 10.3541 10.6938 10.6938 10.8533 10.8533 11.1115 11.1115 11.1660 11.1660 11.5163 11.5163 11.5610 11.5610 11.8674 11.8674 11.9165 11.9165 12.2315 12.2315 12.2714 12.2714 12.3345 12.3345 12.3979 12.3979 14.1713 14.1713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8532 0.8532 0.2360 0.2360 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 2784 PWs) bands (ev): -0.1796 -0.1796 0.6900 0.6900 6.4581 6.4581 6.7706 6.7706 6.9036 6.9036 7.5218 7.5218 8.1572 8.1572 8.5214 8.5214 9.4562 9.4562 9.5334 9.5334 9.9557 9.9557 10.0529 10.0529 10.8196 10.8196 10.8771 10.8771 10.9570 10.9570 11.1444 11.1444 11.5439 11.5439 11.6078 11.6078 11.7840 11.7840 12.0737 12.0737 12.1695 12.1695 12.3029 12.3029 12.4404 12.4404 12.5169 12.5169 13.2187 13.2187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.0297 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1518 ( 2791 PWs) bands (ev): -0.0537 -0.0537 0.5653 0.5653 6.2824 6.2824 6.5338 6.5338 6.9170 6.9170 7.9323 7.9323 8.0250 8.0250 8.3390 8.3390 9.5299 9.5299 9.6586 9.6586 10.0353 10.0353 10.1043 10.1043 10.6063 10.6063 10.7370 10.7370 11.2251 11.2251 11.3298 11.3298 11.5140 11.5140 11.5175 11.5175 11.8918 11.8918 12.0229 12.0229 12.1372 12.1372 12.2989 12.2989 12.4793 12.4793 12.7431 12.7431 13.0703 13.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.3036 ( 2794 PWs) bands (ev): 0.2542 0.2542 0.2573 0.2573 6.0317 6.0317 6.5210 6.5210 7.1315 7.1315 7.6329 7.6329 7.9497 7.9497 8.4246 8.4246 9.6332 9.6332 9.8955 9.8955 10.0378 10.0378 10.1161 10.1161 10.5936 10.5936 10.6278 10.6278 11.2708 11.2708 11.4488 11.4488 11.4862 11.4862 11.5250 11.5250 11.9610 11.9610 12.1168 12.1168 12.1835 12.1835 12.2035 12.2035 12.5460 12.5460 12.7342 12.7342 12.9239 12.9239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9950 0.9950 0.9785 0.9785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 2792 PWs) bands (ev): 0.3425 0.3425 0.6829 0.6829 6.1007 6.1007 6.1686 6.1686 7.4999 7.4999 7.7210 7.7210 8.1516 8.1516 8.3791 8.3791 9.4703 9.4703 9.5043 9.5043 9.8690 9.8690 10.0532 10.0532 10.6355 10.6355 10.6995 10.6995 11.0726 11.0726 11.2549 11.2549 11.3920 11.3920 11.5826 11.5826 11.6537 11.6537 11.8749 11.8749 12.2141 12.2141 12.3399 12.3399 12.5121 12.5121 12.6435 12.6435 13.1842 13.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9542 0.9542 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1518 ( 2790 PWs) bands (ev): 0.4091 0.4091 0.6531 0.6531 5.9701 5.9701 6.0943 6.0943 7.2599 7.2599 7.7496 7.7496 8.2270 8.2270 8.3144 8.3144 9.5220 9.5220 9.6136 9.6136 9.9964 9.9964 10.1000 10.1000 10.5379 10.5379 10.6189 10.6189 11.2208 11.2208 11.3179 11.3179 11.4328 11.4328 11.5867 11.5867 11.7122 11.7122 11.8962 11.8962 12.2218 12.2218 12.3470 12.3470 12.4566 12.4566 12.5814 12.5814 13.1157 13.1157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9221 0.9221 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3036 ( 2790 PWs) bands (ev): 0.5464 0.5464 0.5529 0.5529 5.8132 5.8132 6.0276 6.0276 7.3355 7.3355 7.5598 7.5598 8.1567 8.1567 8.2632 8.2632 9.6510 9.6510 9.7402 9.7402 10.0403 10.0403 10.2948 10.2948 10.3831 10.3831 10.5472 10.5472 11.2823 11.2823 11.3474 11.3474 11.5735 11.5735 11.5995 11.5995 11.7816 11.7816 11.8686 11.8686 12.2545 12.2545 12.3103 12.3103 12.4075 12.4075 12.4656 12.4656 13.1124 13.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5167 0.5167 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 2760 PWs) bands (ev): 0.6747 0.6747 0.8044 0.8044 5.9926 5.9926 6.0558 6.0558 7.8136 7.8136 7.9894 7.9894 8.1316 8.1316 8.4372 8.4372 9.4463 9.4463 9.5268 9.5268 9.5928 9.5928 9.8405 9.8405 10.5418 10.5418 10.5728 10.5728 11.1698 11.1698 11.2740 11.2740 11.4383 11.4383 11.5199 11.5199 11.5290 11.5290 11.6380 11.6380 12.2585 12.2585 12.3220 12.3220 12.5209 12.5209 12.6935 12.6935 12.9093 12.9093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4435 0.4435 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1518 ( 2782 PWs) bands (ev): 0.7059 0.7059 0.7982 0.7982 6.0576 6.0576 6.1898 6.1898 7.3272 7.3272 7.7192 7.7192 8.1563 8.1563 8.3053 8.3053 9.4959 9.4959 9.5852 9.5852 9.8535 9.8535 9.9123 9.9123 10.4875 10.4875 10.4953 10.4953 11.3211 11.3211 11.3653 11.3653 11.4491 11.4491 11.5446 11.5446 11.5708 11.5708 11.6945 11.6945 12.2679 12.2679 12.3325 12.3325 12.4688 12.4688 12.6339 12.6339 12.6917 12.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2860 0.2860 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.3036 ( 2792 PWs) bands (ev): 0.7620 0.7620 0.7673 0.7673 6.1378 6.1378 6.3886 6.3886 7.0353 7.0353 7.3250 7.3250 8.1374 8.1374 8.1578 8.1578 9.5103 9.5103 9.5574 9.5574 10.0760 10.0760 10.1762 10.1762 10.3470 10.3470 10.4261 10.4261 11.3945 11.3945 11.4702 11.4702 11.5205 11.5205 11.6069 11.6069 11.6213 11.6213 11.7031 11.7031 12.2703 12.2703 12.3500 12.3500 12.3815 12.3815 12.4240 12.4240 12.6566 12.6566 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2509 0.2509 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2554 ev ! total energy = -285.80287322 Ry Harris-Foulkes estimate = -285.80287323 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 2.52620429 Ry hartree contribution = 47.05754745 Ry xc contribution = -146.39366301 Ry ewald contribution = -188.99202162 Ry smearing contrib. (-TS) = -0.00094034 Ry convergence has been achieved in 19 iterations Writing output data file Fe2As.save init_run : 1.18s CPU 1.25s WALL ( 1 calls) electrons : 43.96s CPU 45.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.07s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 36.00s CPU 36.94s WALL ( 19 calls) sum_band : 6.94s CPU 7.03s WALL ( 19 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 20 calls) v_h : 0.00s CPU 0.00s WALL ( 20 calls) v_xc : 0.03s CPU 0.04s WALL ( 20 calls) newd : 0.96s CPU 0.96s WALL ( 20 calls) mix_rho : 0.03s CPU 0.03s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 1170 calls) cegterg : 34.10s CPU 34.67s WALL ( 570 calls) Called by sum_band: sum_band:bec : 2.67s CPU 2.47s WALL ( 570 calls) addusdens : 0.27s CPU 0.27s WALL ( 19 calls) Called by *egterg: h_psi : 20.91s CPU 21.52s WALL ( 1993 calls) s_psi : 1.78s CPU 1.85s WALL ( 1993 calls) g_psi : 0.05s CPU 0.04s WALL ( 1393 calls) cdiaghg : 9.57s CPU 9.31s WALL ( 1963 calls) cegterg:over : 0.85s CPU 0.95s WALL ( 1393 calls) cegterg:upda : 0.69s CPU 0.67s WALL ( 1393 calls) cegterg:last : 0.40s CPU 0.41s WALL ( 630 calls) cdiaghg:chol : 0.50s CPU 0.54s WALL ( 1963 calls) cdiaghg:inve : 0.28s CPU 0.31s WALL ( 1963 calls) cdiaghg:para : 0.64s CPU 0.55s WALL ( 3926 calls) Called by h_psi: h_psi:vloc : 16.58s CPU 17.25s WALL ( 1993 calls) h_psi:vnl : 4.26s CPU 4.22s WALL ( 1993 calls) add_vuspsi : 2.31s CPU 2.25s WALL ( 1993 calls) General routines calbec : 2.56s CPU 2.59s WALL ( 2563 calls) fft : 0.08s CPU 0.08s WALL ( 604 calls) ffts : 0.01s CPU 0.02s WALL ( 156 calls) fftw : 18.74s CPU 19.58s WALL ( 345588 calls) interpolate : 0.06s CPU 0.04s WALL ( 156 calls) Parallel routines fft_scatter : 8.08s CPU 8.50s WALL ( 346348 calls) PWSCF : 47.46s CPU 49.46s WALL This run was terminated on: 13: 6:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=