Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:46:37 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 20 16 4 736 500 76 Max 21 17 5 747 513 87 Sum 745 583 163 26753 18185 2923 bravais-lattice index = 14 lattice parameter (alat) = 6.7747 a.u. unit-cell volume = 430.7635 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 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)= 6.774668 celldm(2)= 1.000000 celldm(3)= 1.599721 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 1.599721 ) 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 0.625109 ) 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 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 0.1562772), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3125545), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1562772), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3125545), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1562772), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3125545), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1562772), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3125545), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1562772), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3125545), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1562772), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3125545), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1562772), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3125545), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1562772), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3125545), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1562772), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1562772), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1562772), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1562772), wk = 0.0612245 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 = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 26753 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 18185 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 136, 30) NL pseudopotentials 0.11 Mb ( 68, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 747) G-vector shells 0.00 Mb ( 360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 136, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 21.99945, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 24.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5.0 secs total energy = -130.49971490 Ry Harris-Foulkes estimate = -130.51222483 Ry estimated scf accuracy < 0.08424404 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 2.2 total cpu time spent up to now is 6.1 secs total energy = -130.47470998 Ry Harris-Foulkes estimate = -130.52430980 Ry estimated scf accuracy < 0.10953078 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.3 secs total energy = -130.48862416 Ry Harris-Foulkes estimate = -130.52445813 Ry estimated scf accuracy < 0.13366552 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -130.50848471 Ry Harris-Foulkes estimate = -130.50997367 Ry estimated scf accuracy < 0.00501877 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-05, avg # of iterations = 2.0 total cpu time spent up to now is 10.0 secs total energy = -130.50902312 Ry Harris-Foulkes estimate = -130.50911246 Ry estimated scf accuracy < 0.00045645 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-06, avg # of iterations = 3.9 total cpu time spent up to now is 11.3 secs total energy = -130.50904959 Ry Harris-Foulkes estimate = -130.50908036 Ry estimated scf accuracy < 0.00014222 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-07, avg # of iterations = 1.4 total cpu time spent up to now is 12.3 secs total energy = -130.50906264 Ry Harris-Foulkes estimate = -130.50906402 Ry estimated scf accuracy < 0.00000463 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 3.4 total cpu time spent up to now is 13.7 secs total energy = -130.50906452 Ry Harris-Foulkes estimate = -130.50906488 Ry estimated scf accuracy < 0.00000128 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-09, avg # of iterations = 1.5 total cpu time spent up to now is 14.6 secs total energy = -130.50906470 Ry Harris-Foulkes estimate = -130.50906470 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 3.8 total cpu time spent up to now is 16.2 secs total energy = -130.50906470 Ry Harris-Foulkes estimate = -130.50906471 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 2.0 total cpu time spent up to now is 17.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2297 PWs) bands (ev): -11.4609 -11.4609 -10.5987 -10.5987 -0.8923 -0.8923 1.0125 1.0125 1.0657 1.0657 2.2536 2.2536 2.3654 2.3654 2.5801 2.5801 4.5051 4.5051 4.5121 4.5121 4.7699 4.7699 5.8101 5.8101 5.8242 5.8242 8.5527 8.5527 10.1692 10.1692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1563 ( 2285 PWs) bands (ev): -11.3852 -11.3852 -10.6990 -10.6990 -0.5595 -0.5595 1.0389 1.0389 1.0916 1.0916 1.9699 1.9699 2.2366 2.2366 2.3171 2.3171 4.5045 4.5045 4.5093 4.5093 4.8000 4.8000 5.8529 5.8529 5.8652 5.8652 9.1520 9.1520 10.2597 10.2597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3126 ( 2292 PWs) bands (ev): -11.2791 -11.2791 -10.8292 -10.8292 -0.0304 -0.0304 1.0675 1.0675 1.1193 1.1193 1.2476 1.2476 2.1758 2.1758 2.2676 2.2676 4.5029 4.5029 4.5063 4.5063 4.8176 4.8176 5.8955 5.8955 5.9061 5.9061 9.9444 9.9444 10.2292 10.2292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2285 PWs) bands (ev): -11.3457 -11.3457 -10.5658 -10.5658 -0.7134 -0.7134 0.7529 0.7529 1.0434 1.0434 1.5604 1.5604 2.0872 2.0872 2.4734 2.4734 4.5299 4.5299 4.6597 4.6597 4.8508 4.8508 5.7234 5.7234 5.7872 5.7872 9.3059 9.3059 10.9513 10.9513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1563 ( 2273 PWs) bands (ev): -11.2742 -11.2742 -10.6573 -10.6573 -0.4404 -0.4404 0.6993 0.6993 1.0970 1.0970 1.5367 1.5367 1.9937 1.9937 2.1562 2.1562 4.5229 4.5229 4.6610 4.6610 4.8844 4.8844 5.6811 5.6811 5.8501 5.8501 9.7679 9.7679 11.0158 11.0158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3126 ( 2276 PWs) bands (ev): -11.1749 -11.1749 -10.7760 -10.7760 -0.0103 -0.0103 0.4736 0.4736 1.0922 1.0922 1.6320 1.6320 1.7294 1.7294 2.0188 2.0188 4.5242 4.5242 4.6594 4.6594 4.9328 4.9328 5.6386 5.6386 5.8266 5.8266 10.3214 10.3214 10.9549 10.9549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2255 PWs) bands (ev): -11.0560 -11.0560 -10.5047 -10.5047 -0.3483 -0.3483 0.1296 0.1296 0.5691 0.5691 1.0576 1.0576 1.6578 1.6578 2.0153 2.0153 4.4564 4.4564 4.8378 4.8378 4.9719 4.9719 5.7619 5.7619 5.8116 5.8116 10.4632 10.4632 11.1810 11.1810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1563 ( 2273 PWs) bands (ev): -10.9958 -10.9958 -10.5747 -10.5747 -0.2493 -0.2493 -0.0840 -0.0840 0.9018 0.9018 1.1359 1.1359 1.5604 1.5604 1.7913 1.7913 4.4527 4.4527 4.8411 4.8411 4.9616 4.9616 5.8042 5.8042 5.8298 5.8298 10.7089 10.7089 10.8447 10.8447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3126 ( 2264 PWs) bands (ev): -10.9206 -10.9206 -10.6574 -10.6574 -0.3314 -0.3314 -0.1300 -0.1300 1.0737 1.0737 1.1660 1.1660 1.6327 1.6327 1.7891 1.7891 4.4503 4.4503 4.8475 4.8475 5.0023 5.0023 5.6088 5.6088 5.7563 5.7563 10.3258 10.3258 11.1962 11.1962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2274 PWs) bands (ev): -10.7534 -10.7534 -10.5049 -10.5049 -0.8256 -0.8256 0.0076 0.0076 0.6836 0.6836 1.1273 1.1273 1.3019 1.3019 1.3910 1.3910 4.3775 4.3775 4.8802 4.8802 4.9885 4.9885 5.8784 5.8784 5.9030 5.9030 10.2086 10.2086 11.0665 11.0665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1563 ( 2262 PWs) bands (ev): -10.7132 -10.7132 -10.5452 -10.5452 -0.8541 -0.8541 -0.2689 -0.2689 1.1396 1.1396 1.1459 1.1459 1.2908 1.2908 1.3062 1.3062 4.3756 4.3756 4.8820 4.8820 4.9824 4.9824 5.8593 5.8593 5.9796 5.9796 9.9627 9.9627 10.9273 10.9273 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3126 ( 2268 PWs) bands (ev): -10.6751 -10.6751 -10.5818 -10.5818 -0.9356 -0.9356 -0.4362 -0.4362 1.0487 1.0487 1.2079 1.2079 1.4046 1.4046 1.6564 1.6564 4.3685 4.3685 4.8810 4.8810 4.9847 4.9847 5.7878 5.7878 5.9044 5.9044 9.8798 9.8798 10.6669 10.6669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2265 PWs) bands (ev): -11.1430 -11.1430 -10.5178 -10.5178 -0.4129 -0.4129 0.4157 0.4157 0.7223 0.7223 0.9729 0.9729 1.6823 1.6823 2.2000 2.2000 4.6158 4.6158 4.7304 4.7304 4.9521 4.9521 5.6471 5.6471 5.8057 5.8057 10.3449 10.3449 11.9157 11.9157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1563 ( 2264 PWs) bands (ev): -11.0822 -11.0822 -10.5905 -10.5905 -0.3285 -0.3285 0.2934 0.2934 0.9131 0.9131 0.9964 0.9964 1.6561 1.6561 2.0609 2.0609 4.6239 4.6239 4.7140 4.7140 4.9773 4.9773 5.6493 5.6493 5.7231 5.7231 10.4444 10.4444 11.9334 11.9334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3126 ( 2276 PWs) bands (ev): -10.9953 -10.9953 -10.6893 -10.6893 -0.1402 -0.1402 0.0441 0.0441 1.0310 1.0310 1.2349 1.2349 1.5922 1.5922 1.8410 1.8410 4.6316 4.6316 4.7012 4.7012 5.0050 5.0050 5.5605 5.5605 5.7229 5.7229 10.5906 10.5906 11.7343 11.7343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 2276 PWs) bands (ev): -10.8438 -10.8438 -10.4839 -10.4839 -0.4688 -0.4688 0.0858 0.0858 0.4666 0.4666 0.8292 0.8292 1.2695 1.2695 1.6762 1.6762 4.5786 4.5786 4.8612 4.8612 4.9742 4.9742 5.6401 5.6401 5.8891 5.8891 10.6258 10.6258 11.7353 11.7353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1563 ( 2274 PWs) bands (ev): -10.7992 -10.7992 -10.5313 -10.5313 -0.4638 -0.4638 -0.2371 -0.2371 0.8385 0.8385 0.9736 0.9736 1.1834 1.1834 1.6012 1.6012 4.5880 4.5880 4.8371 4.8371 4.9636 4.9636 5.7052 5.7052 5.9016 5.9016 10.6648 10.6648 11.3192 11.3193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3126 ( 2258 PWs) bands (ev): -10.7449 -10.7449 -10.5870 -10.5870 -0.6001 -0.6001 -0.2974 -0.2974 0.8161 0.8161 1.1524 1.1524 1.2713 1.2713 1.6842 1.6842 4.5691 4.5691 4.8427 4.8427 4.9639 4.9639 5.7262 5.7262 5.7911 5.7911 10.4428 10.4428 11.4044 11.4044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2260 PWs) bands (ev): -10.6548 -10.6548 -10.5162 -10.5162 -0.8058 -0.8058 0.0279 0.0279 0.7543 0.7543 0.8953 0.8953 1.1210 1.1210 1.1856 1.1856 4.5473 4.5473 4.8813 4.8813 4.9698 4.9698 5.7516 5.7516 5.8370 5.8370 10.3390 10.3390 11.7375 11.7375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1563 ( 2266 PWs) bands (ev): -10.6346 -10.6346 -10.5340 -10.5340 -0.8482 -0.8482 -0.2013 -0.2013 0.6931 0.6931 1.0017 1.0017 1.2094 1.2094 1.4098 1.4098 4.5324 4.5324 4.8819 4.8819 4.9662 4.9662 5.7348 5.7348 5.9205 5.9205 10.2222 10.2222 11.5064 11.5064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3126 ( 2272 PWs) bands (ev): -10.5991 -10.5991 -10.5674 -10.5674 -0.8736 -0.8736 -0.4004 -0.4004 0.7647 0.7647 0.8998 0.8998 1.3962 1.3962 1.5636 1.5636 4.5175 4.5175 4.8827 4.8827 4.9623 4.9623 5.7629 5.7629 5.9622 5.9622 10.2564 10.2564 11.0868 11.0868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2265 PWs) bands (ev): -10.6300 -10.6300 -10.5017 -10.5017 -0.5400 -0.5400 0.0559 0.0559 0.2732 0.2732 0.8478 0.8478 0.9891 0.9891 1.2661 1.2661 4.6928 4.6928 4.8862 4.8862 4.9749 4.9749 5.5975 5.5975 5.7603 5.7603 10.4665 10.4665 12.8270 12.8270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1563 ( 2269 PWs) bands (ev): -10.6133 -10.6133 -10.5162 -10.5162 -0.5213 -0.5213 -0.1533 -0.1533 0.1717 0.1717 0.8695 0.8695 1.1504 1.1504 1.4060 1.4060 4.6948 4.6948 4.8678 4.8678 4.9584 4.9584 5.6758 5.6758 5.8451 5.8451 10.7171 10.7171 12.1962 12.1962 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3126 ( 2268 PWs) bands (ev): -10.5880 -10.5880 -10.5394 -10.5394 -0.5293 -0.5293 -0.2842 -0.2842 0.1553 0.1553 0.7053 0.7053 1.4121 1.4121 1.4956 1.4956 4.6967 4.6967 4.8495 4.8495 4.9464 4.9464 5.7865 5.7865 5.9045 5.9045 10.9322 10.9322 11.9163 11.9163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1563 ( 2273 PWs) bands (ev): -11.2755 -11.2755 -10.6555 -10.6555 -0.4566 -0.4566 0.7302 0.7302 1.0397 1.0397 1.4754 1.4754 2.0872 2.0872 2.2142 2.2142 4.5305 4.5305 4.6588 4.6588 4.9057 4.9057 5.6662 5.6662 5.7629 5.7629 9.7400 9.7400 11.0034 11.0034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1563 ( 2273 PWs) bands (ev): -11.0051 -11.0051 -10.5632 -10.5632 -0.4725 -0.4725 0.1723 0.1723 0.6898 0.6898 1.0196 1.0196 1.7197 1.7197 2.1020 2.1020 4.4522 4.4522 4.8438 4.8438 5.0200 5.0200 5.5632 5.5632 5.7379 5.7379 10.1362 10.1362 11.4810 11.4810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1563 ( 2262 PWs) bands (ev): -10.7312 -10.7312 -10.5255 -10.5255 -0.9328 -0.9328 -0.1942 -0.1942 0.8354 0.8354 1.0456 1.0456 1.4151 1.4151 1.7014 1.7014 4.3721 4.3721 4.8792 4.8792 4.9913 4.9913 5.8139 5.8139 5.8340 5.8340 9.8356 9.8356 11.0324 11.0324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1563 ( 2274 PWs) bands (ev): -10.8084 -10.8084 -10.5207 -10.5207 -0.6097 -0.6097 -0.0681 -0.0681 0.6628 0.6628 0.9175 0.9175 1.2841 1.2841 1.7995 1.7995 4.5611 4.5611 4.8667 4.8667 4.9762 4.9762 5.6111 5.6111 5.8359 5.8359 10.3670 10.3670 11.9152 11.9152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2918 ev ! total energy = -130.50906470 Ry Harris-Foulkes estimate = -130.50906470 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -26.60323751 Ry hartree contribution = 28.41854877 Ry xc contribution = -52.32285999 Ry ewald contribution = -80.00151597 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file FeCl2.save init_run : 0.50s CPU 0.56s WALL ( 1 calls) electrons : 14.32s CPU 14.80s WALL ( 1 calls) Called by init_run: wfcinit : 0.33s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 11.07s CPU 11.45s WALL ( 12 calls) sum_band : 2.69s CPU 2.74s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.02s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.02s WALL ( 12 calls) newd : 0.53s CPU 0.53s WALL ( 12 calls) mix_rho : 0.01s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 700 calls) cegterg : 10.35s CPU 10.63s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.02s WALL ( 336 calls) addusdens : 0.24s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 6.56s CPU 6.72s WALL ( 1250 calls) s_psi : 0.35s CPU 0.37s WALL ( 1250 calls) g_psi : 0.02s CPU 0.01s WALL ( 886 calls) cdiaghg : 2.86s CPU 3.01s WALL ( 1194 calls) cegterg:over : 0.23s CPU 0.23s WALL ( 886 calls) cegterg:upda : 0.16s CPU 0.16s WALL ( 886 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 336 calls) cdiaghg:chol : 0.14s CPU 0.17s WALL ( 1194 calls) cdiaghg:inve : 0.02s CPU 0.04s WALL ( 1194 calls) cdiaghg:para : 0.22s CPU 0.21s WALL ( 2388 calls) Called by h_psi: h_psi:vloc : 5.78s CPU 5.84s WALL ( 1250 calls) h_psi:vnl : 0.77s CPU 0.87s WALL ( 1250 calls) add_vuspsi : 0.43s CPU 0.48s WALL ( 1250 calls) General routines calbec : 0.48s CPU 0.52s WALL ( 1586 calls) fft : 0.05s CPU 0.05s WALL ( 366 calls) ffts : 0.02s CPU 0.01s WALL ( 96 calls) fftw : 6.56s CPU 6.71s WALL ( 120464 calls) interpolate : 0.02s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 3.18s CPU 3.17s WALL ( 120926 calls) PWSCF : 17.08s CPU 18.41s WALL This run was terminated on: 16:46:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=