Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:35:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 57 15 2485 2485 350 Max 58 58 17 2488 2488 354 Sum 4117 4117 1135 178973 178973 25347 bravais-lattice index = 14 lattice parameter (alat) = 13.6930 a.u. unit-cell volume = 1853.3641 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.692955 celldm(2)= 1.000000 celldm(3)= 0.833563 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.833563 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.199669 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) Cs 9.00 132.90550 Cs( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167817 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167817 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167817 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167817 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167817 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167817 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167817 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167817 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167817 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4167817 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167817 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4167817 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2999172), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5998344), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2999172), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5998344), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2999172), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5998344), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2999172), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5998344), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 178973 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 644, 92) NL pseudopotentials 1.95 Mb ( 322, 396) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2487) G-vector shells 0.01 Mb ( 1209) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.62 Mb ( 644, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 1.11 Mb ( 396, 2, 92) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 75.92251, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 117.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 5.2 total cpu time spent up to now is 22.8 secs total energy = -409.64907540 Ry Harris-Foulkes estimate = -409.79605120 Ry estimated scf accuracy < 0.35632843 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 3.6 total cpu time spent up to now is 31.8 secs total energy = -409.64728572 Ry Harris-Foulkes estimate = -409.73671815 Ry estimated scf accuracy < 0.14515481 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 4.1 total cpu time spent up to now is 40.5 secs total energy = -409.63563624 Ry Harris-Foulkes estimate = -409.80625867 Ry estimated scf accuracy < 0.64976092 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 3.5 total cpu time spent up to now is 48.4 secs total energy = -409.71382811 Ry Harris-Foulkes estimate = -409.71691405 Ry estimated scf accuracy < 0.00978965 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.29E-05, avg # of iterations = 10.2 total cpu time spent up to now is 59.7 secs total energy = -409.71558416 Ry Harris-Foulkes estimate = -409.71596997 Ry estimated scf accuracy < 0.00135473 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-06, avg # of iterations = 6.1 total cpu time spent up to now is 67.9 secs total energy = -409.71581603 Ry Harris-Foulkes estimate = -409.71585068 Ry estimated scf accuracy < 0.00010737 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.6 total cpu time spent up to now is 75.4 secs total energy = -409.71584368 Ry Harris-Foulkes estimate = -409.71584650 Ry estimated scf accuracy < 0.00001010 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 3.5 total cpu time spent up to now is 83.2 secs total energy = -409.71584624 Ry Harris-Foulkes estimate = -409.71584640 Ry estimated scf accuracy < 0.00000042 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-10, avg # of iterations = 3.9 total cpu time spent up to now is 93.3 secs total energy = -409.71584647 Ry Harris-Foulkes estimate = -409.71584649 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-11, avg # of iterations = 2.5 total cpu time spent up to now is 100.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22395 PWs) bands (ev): -14.9012 -14.9012 -14.8665 -14.8665 -10.7853 -10.7853 -10.2919 -10.2919 -10.2545 -10.2545 -10.2523 -10.2523 -10.0895 -10.0895 -10.0892 -10.0892 -3.7980 -3.7980 -3.6483 -3.6483 -2.4895 -2.4895 -2.4883 -2.4883 -2.2429 -2.2429 -2.2105 -2.2105 -0.8143 -0.8143 -0.0447 -0.0447 0.0828 0.0828 0.8818 0.8818 0.8829 0.8829 0.8950 0.8950 0.9288 0.9288 1.1755 1.1755 1.1986 1.1986 1.3646 1.3646 1.3673 1.3673 1.6936 1.6936 1.7889 1.7889 2.0831 2.0831 2.2980 2.2980 2.4642 2.4642 2.5145 2.5145 2.6770 2.6770 4.0791 4.0791 4.7662 4.7662 4.7891 4.7891 4.8405 4.8405 4.8963 4.8963 5.4304 5.4304 5.5246 5.5246 5.5631 5.5631 6.0767 6.0767 6.0927 6.0927 8.3013 8.3013 9.5737 9.5737 9.8959 9.8960 9.9467 9.9468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9736 0.9736 0.0351 0.0351 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2999 ( 22460 PWs) bands (ev): -14.8945 -14.8945 -14.8700 -14.8700 -10.7242 -10.7242 -10.3770 -10.3770 -10.2295 -10.2295 -10.2277 -10.2277 -10.1127 -10.1127 -10.1123 -10.1123 -3.7796 -3.7796 -3.6798 -3.6798 -2.4825 -2.4825 -2.4318 -2.4318 -2.3066 -2.3066 -2.2822 -2.2822 -0.6185 -0.6185 -0.3373 -0.3373 0.5237 0.5237 0.7894 0.7894 0.8508 0.8508 0.9770 0.9770 0.9798 0.9798 1.0512 1.0512 1.0645 1.0645 1.4038 1.4038 1.4150 1.4150 1.8289 1.8289 1.9196 1.9196 2.0038 2.0038 2.1632 2.1632 2.4298 2.4298 2.5299 2.5299 2.5827 2.5827 4.3188 4.3188 4.7755 4.7755 4.8189 4.8189 4.8268 4.8268 4.8844 4.8844 5.2408 5.2408 5.6240 5.6240 5.6415 5.6415 5.9748 5.9748 5.9882 5.9882 8.9543 8.9543 9.2550 9.2550 9.2970 9.2970 9.3049 9.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5998 ( 22352 PWs) bands (ev): -14.8806 -14.8806 -14.8806 -14.8806 -10.5625 -10.5625 -10.5625 -10.5625 -10.1703 -10.1703 -10.1703 -10.1703 -10.1693 -10.1693 -10.1693 -10.1693 -3.7369 -3.7369 -3.7369 -3.7369 -2.4225 -2.4225 -2.4225 -2.4225 -2.3644 -2.3644 -2.3644 -2.3644 -0.3904 -0.3904 -0.3904 -0.3904 0.8018 0.8018 0.8018 0.8018 0.8688 0.8688 0.8688 0.8688 1.0267 1.0267 1.0267 1.0267 1.2473 1.2473 1.2473 1.2473 1.2555 1.2555 1.2555 1.2555 2.3026 2.3026 2.3026 2.3026 2.3699 2.3699 2.3699 2.3699 2.3892 2.3892 2.3892 2.3892 4.7743 4.7743 4.7743 4.7743 4.7942 4.7942 4.7942 4.7942 4.8729 4.8729 4.8729 4.8729 5.7953 5.7953 5.7953 5.7953 5.8009 5.8009 5.8009 5.8009 9.4438 9.4445 9.4469 9.4482 9.5519 9.5521 9.5521 9.5522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 22442 PWs) bands (ev): -14.8953 -14.8953 -14.8697 -14.8697 -10.7756 -10.7756 -10.2941 -10.2941 -10.2604 -10.2604 -10.2591 -10.2591 -10.1141 -10.1141 -10.0862 -10.0862 -3.7499 -3.7499 -3.6421 -3.6421 -2.4307 -2.4307 -2.3757 -2.3757 -2.2269 -2.2269 -2.2021 -2.2021 -0.6492 -0.6492 -0.1458 -0.1458 0.2036 0.2036 0.7683 0.7683 0.8613 0.8613 0.9041 0.9041 0.9425 0.9425 1.0545 1.0545 1.2338 1.2338 1.3873 1.3873 1.4082 1.4082 1.5059 1.5059 1.6959 1.6959 1.9529 1.9529 2.0729 2.0729 2.3448 2.3448 2.4340 2.4340 2.5680 2.5680 4.1195 4.1195 4.7687 4.7687 4.7931 4.7931 4.8544 4.8544 4.9350 4.9350 5.4293 5.4293 5.5428 5.5428 5.5790 5.5790 5.9332 5.9332 6.0849 6.0849 8.8531 8.8531 9.8894 9.8895 10.0126 10.0127 10.0627 10.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9757 0.9757 0.0094 0.0094 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2999 ( 22392 PWs) bands (ev): -14.8900 -14.8900 -14.8719 -14.8719 -10.7096 -10.7096 -10.3545 -10.3545 -10.2611 -10.2611 -10.2333 -10.2333 -10.1429 -10.1429 -10.1108 -10.1108 -3.7362 -3.7362 -3.6638 -3.6638 -2.4071 -2.4071 -2.3565 -2.3565 -2.2905 -2.2905 -2.2283 -2.2283 -0.5084 -0.5084 -0.2429 -0.2429 0.5106 0.5106 0.6555 0.6555 0.7933 0.7933 0.8801 0.8801 1.0013 1.0013 1.0352 1.0352 1.0688 1.0688 1.2878 1.2878 1.4250 1.4250 1.7569 1.7569 1.8872 1.8872 1.9259 1.9259 2.0328 2.0328 2.2400 2.2400 2.4377 2.4377 2.4696 2.4696 4.3649 4.3649 4.7767 4.7767 4.8223 4.8223 4.8375 4.8375 4.9137 4.9137 5.2505 5.2505 5.5766 5.5766 5.6409 5.6409 5.8824 5.8824 5.9776 5.9776 9.3226 9.3226 9.5277 9.5277 9.6550 9.6550 9.7206 9.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5998 ( 22410 PWs) bands (ev): -14.8793 -14.8793 -14.8793 -14.8793 -10.5399 -10.5399 -10.5399 -10.5399 -10.2061 -10.2061 -10.2061 -10.2061 -10.1714 -10.1714 -10.1714 -10.1714 -3.7043 -3.7043 -3.7043 -3.7043 -2.3655 -2.3655 -2.3655 -2.3655 -2.3001 -2.3001 -2.3001 -2.3001 -0.2951 -0.2951 -0.2951 -0.2951 0.6365 0.6365 0.6365 0.6365 0.8337 0.8337 0.8337 0.8337 1.0673 1.0673 1.0673 1.0673 1.1985 1.1985 1.1985 1.1985 1.2576 1.2576 1.2576 1.2576 2.1446 2.1446 2.1446 2.1446 2.2283 2.2283 2.2283 2.2283 2.3389 2.3389 2.3389 2.3389 4.7861 4.7861 4.7861 4.7861 4.8118 4.8118 4.8118 4.8118 4.8897 4.8897 4.8897 4.8897 5.7205 5.7205 5.7205 5.7205 5.7954 5.7954 5.7954 5.7954 9.7068 9.7069 9.7070 9.7075 9.8212 9.8745 9.8759 9.8764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 22370 PWs) bands (ev): -14.8868 -14.8868 -14.8756 -14.8756 -10.7646 -10.7646 -10.3269 -10.3269 -10.2650 -10.2650 -10.2170 -10.2170 -10.1592 -10.1592 -10.0832 -10.0832 -3.6888 -3.6888 -3.6496 -3.6496 -2.3498 -2.3498 -2.2587 -2.2587 -2.2174 -2.2174 -2.1955 -2.1955 -0.4500 -0.4500 -0.2402 -0.2402 0.4277 0.4277 0.5220 0.5220 0.8436 0.8436 0.9145 0.9145 0.9550 0.9550 1.0304 1.0304 1.1844 1.1844 1.2949 1.2949 1.4073 1.4073 1.4448 1.4448 1.5995 1.5995 1.7308 1.7308 1.8580 1.8580 2.3005 2.3005 2.4029 2.4029 2.4590 2.4590 4.1485 4.1485 4.7704 4.7704 4.7968 4.7968 4.8601 4.8601 4.9729 4.9729 5.4275 5.4275 5.5599 5.5599 5.5943 5.5943 5.8045 5.8045 6.0874 6.0874 9.7566 9.7566 9.8464 9.8464 9.9505 9.9506 10.0264 10.0265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9786 0.9786 0.0027 0.0027 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2999 ( 22358 PWs) bands (ev): -14.8836 -14.8836 -14.8757 -14.8757 -10.6926 -10.6926 -10.3370 -10.3370 -10.2757 -10.2757 -10.2379 -10.2379 -10.1884 -10.1884 -10.1092 -10.1092 -3.6845 -3.6845 -3.6564 -3.6564 -2.3436 -2.3436 -2.2843 -2.2843 -2.2186 -2.2186 -2.1992 -2.1992 -0.3787 -0.3787 -0.1241 -0.1241 0.4476 0.4476 0.5294 0.5294 0.7676 0.7676 0.8594 0.8594 0.9393 0.9393 1.0306 1.0306 1.0725 1.0725 1.1225 1.1225 1.4467 1.4467 1.5511 1.5511 1.8514 1.8514 1.9253 1.9253 1.9496 1.9496 2.0423 2.0423 2.3581 2.3581 2.3902 2.3902 4.4029 4.4029 4.7770 4.7770 4.8270 4.8270 4.8404 4.8404 4.9426 4.9426 5.2611 5.2611 5.5271 5.5271 5.6475 5.6475 5.7993 5.7993 5.9756 5.9756 9.7021 9.7021 9.9083 9.9083 10.1755 10.1755 10.3201 10.3202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5998 ( 22372 PWs) bands (ev): -14.8781 -14.8781 -14.8781 -14.8781 -10.5114 -10.5114 -10.5114 -10.5114 -10.2484 -10.2484 -10.2484 -10.2484 -10.1730 -10.1730 -10.1730 -10.1730 -3.6719 -3.6719 -3.6719 -3.6719 -2.3222 -2.3222 -2.3222 -2.3222 -2.2121 -2.2121 -2.2121 -2.2121 -0.1882 -0.1882 -0.1882 -0.1882 0.4844 0.4844 0.4844 0.4844 0.8248 0.8248 0.8248 0.8248 1.0258 1.0258 1.0258 1.0258 1.1642 1.1642 1.1642 1.1642 1.2680 1.2680 1.2680 1.2680 1.9726 1.9726 1.9726 1.9726 2.0959 2.0959 2.0959 2.0959 2.3090 2.3090 2.3090 2.3090 4.7829 4.7829 4.7829 4.7829 4.8388 4.8388 4.8388 4.8388 4.9119 4.9119 4.9119 4.9119 5.6441 5.6441 5.6441 5.6441 5.7928 5.7928 5.7928 5.7928 10.0263 10.0263 10.0263 10.0263 10.2710 10.2710 10.2711 10.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 22359 PWs) bands (ev): -14.8869 -14.8869 -14.8755 -14.8755 -10.7641 -10.7641 -10.3099 -10.3099 -10.2926 -10.2926 -10.2228 -10.2228 -10.1287 -10.1287 -10.0978 -10.0978 -3.6916 -3.6916 -3.6462 -3.6462 -2.3445 -2.3445 -2.2619 -2.2619 -2.2307 -2.2307 -2.1877 -2.1877 -0.4402 -0.4402 -0.2441 -0.2441 0.3910 0.3910 0.6403 0.6403 0.7197 0.7197 0.8794 0.8794 0.9429 0.9429 1.0467 1.0467 1.2235 1.2235 1.3504 1.3504 1.4199 1.4199 1.4373 1.4373 1.5373 1.5373 1.8207 1.8207 1.9149 1.9149 2.1911 2.1911 2.3846 2.3846 2.4571 2.4571 4.1539 4.1539 4.7707 4.7707 4.7970 4.7970 4.8758 4.8758 4.9587 4.9587 5.4276 5.4276 5.5597 5.5597 5.5935 5.5935 5.8757 5.8757 6.0102 6.0102 9.5553 9.5553 9.6889 9.6889 10.5182 10.5183 10.5823 10.5824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9784 0.9784 0.0028 0.0028 0.0002 0.0002 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 = 0.2500 0.4330 0.2999 ( 22367 PWs) bands (ev): -14.8837 -14.8837 -14.8756 -14.8756 -10.6920 -10.6920 -10.3217 -10.3217 -10.2926 -10.2926 -10.2592 -10.2592 -10.1535 -10.1535 -10.1219 -10.1219 -3.6857 -3.6857 -3.6545 -3.6545 -2.3305 -2.3305 -2.2749 -2.2749 -2.2458 -2.2458 -2.2005 -2.2005 -0.3646 -0.3646 -0.1273 -0.1273 0.4702 0.4702 0.5724 0.5724 0.6619 0.6619 0.7996 0.7996 0.9353 0.9353 1.0429 1.0429 1.0623 1.0623 1.2611 1.2611 1.4172 1.4172 1.6170 1.6170 1.7852 1.7852 1.8842 1.8842 1.9676 1.9676 2.1371 2.1371 2.2987 2.2987 2.3532 2.3532 4.4076 4.4076 4.7772 4.7772 4.8262 4.8262 4.8518 4.8518 4.9315 4.9315 5.2608 5.2608 5.5527 5.5527 5.6095 5.6095 5.8514 5.8514 5.9332 5.9332 9.7727 9.7727 9.9048 9.9048 10.0512 10.0512 10.4010 10.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0046 0.0046 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5998 ( 22400 PWs) bands (ev): -14.8781 -14.8781 -14.8781 -14.8781 -10.5105 -10.5105 -10.5100 -10.5100 -10.2542 -10.2542 -10.2539 -10.2539 -10.1689 -10.1689 -10.1680 -10.1680 -3.6747 -3.6747 -3.6680 -3.6680 -2.3166 -2.3166 -2.2974 -2.2974 -2.2332 -2.2332 -2.2287 -2.2287 -0.1845 -0.1845 -0.1787 -0.1787 0.5113 0.5113 0.5195 0.5195 0.7100 0.7100 0.7596 0.7596 1.0803 1.0803 1.0843 1.0843 1.1624 1.1624 1.1719 1.1719 1.2652 1.2652 1.2832 1.2832 1.9852 1.9852 2.0085 2.0085 2.1204 2.1204 2.1209 2.1209 2.2312 2.2312 2.2568 2.2568 4.7805 4.7805 4.8108 4.8108 4.8286 4.8286 4.8322 4.8322 4.8988 4.8988 4.9158 4.9158 5.6786 5.6786 5.6793 5.6793 5.7545 5.7545 5.7627 5.7627 9.9765 9.9765 9.9998 9.9998 10.2914 10.2915 10.3032 10.3032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4795 ev ! total energy = -409.71584648 Ry Harris-Foulkes estimate = -409.71584648 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -98.29774516 Ry hartree contribution = 91.83106646 Ry xc contribution = -139.12973756 Ry ewald contribution = -264.11931490 Ry smearing contrib. (-TS) = -0.00011531 Ry convergence has been achieved in 10 iterations Writing output data file CsFeCl3.save init_run : 3.29s CPU 3.46s WALL ( 1 calls) electrons : 93.74s CPU 94.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.34s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 79.06s CPU 79.78s WALL ( 11 calls) sum_band : 11.26s CPU 11.37s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 3.32s CPU 3.36s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.34s WALL ( 276 calls) cegterg : 73.02s CPU 73.67s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.27s WALL ( 132 calls) addusdens : 0.79s CPU 0.80s WALL ( 11 calls) Called by *egterg: h_psi : 46.38s CPU 47.00s WALL ( 757 calls) s_psi : 3.48s CPU 3.47s WALL ( 757 calls) g_psi : 0.13s CPU 0.08s WALL ( 613 calls) cdiaghg : 16.32s CPU 16.42s WALL ( 733 calls) cegterg:over : 3.06s CPU 3.05s WALL ( 613 calls) cegterg:upda : 2.75s CPU 2.74s WALL ( 613 calls) cegterg:last : 0.86s CPU 0.85s WALL ( 132 calls) cdiaghg:chol : 0.60s CPU 0.66s WALL ( 733 calls) cdiaghg:inve : 0.54s CPU 0.49s WALL ( 733 calls) cdiaghg:para : 1.04s CPU 1.05s WALL ( 1466 calls) Called by h_psi: h_psi:vloc : 37.00s CPU 37.64s WALL ( 757 calls) h_psi:vnl : 9.26s CPU 9.25s WALL ( 757 calls) add_vuspsi : 5.05s CPU 5.08s WALL ( 757 calls) General routines calbec : 5.72s CPU 5.68s WALL ( 889 calls) fft : 0.14s CPU 0.16s WALL ( 211 calls) fftw : 42.84s CPU 43.48s WALL ( 156016 calls) Parallel routines fft_scatter : 26.57s CPU 26.72s WALL ( 156227 calls) PWSCF : 1m43.51s CPU 1m47.57s WALL This run was terminated on: 6:37:18 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=