Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:34 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 118 51 13 4762 1350 193 Max 120 52 14 4764 1365 198 Sum 8513 3697 1005 342949 97807 14097 bravais-lattice index = 14 lattice parameter (alat) = 14.0010 a.u. unit-cell volume = 1596.2180 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 14.000980 celldm(2)= 1.000000 celldm(3)= 0.581590 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.581590 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.719424 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3438849), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6877698), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3438849), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6877698), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3438849), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6877698), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 342949 G-vectors FFT dimensions: ( 108, 108, 64) Smooth grid: 97807 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 350, 76) NL pseudopotentials 0.42 Mb ( 175, 158) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.04 Mb ( 4763) G-vector shells 0.02 Mb ( 2293) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 350, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.37 Mb ( 158, 2, 76) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 63.96185, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 60.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 2.7 total cpu time spent up to now is 12.2 secs total energy = -496.78210014 Ry Harris-Foulkes estimate = -497.02167879 Ry estimated scf accuracy < 0.32416568 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 4.8 total cpu time spent up to now is 16.1 secs total energy = -496.64169157 Ry Harris-Foulkes estimate = -497.23775107 Ry estimated scf accuracy < 1.74045698 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-04, avg # of iterations = 3.2 total cpu time spent up to now is 19.5 secs total energy = -496.94446448 Ry Harris-Foulkes estimate = -496.95248796 Ry estimated scf accuracy < 0.02574355 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 4.9 total cpu time spent up to now is 22.9 secs total energy = -496.94852420 Ry Harris-Foulkes estimate = -496.94870289 Ry estimated scf accuracy < 0.00076581 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.20E-06, avg # of iterations = 7.7 total cpu time spent up to now is 27.3 secs total energy = -496.94866592 Ry Harris-Foulkes estimate = -496.94867485 Ry estimated scf accuracy < 0.00002736 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 30.4 secs total energy = -496.94867253 Ry Harris-Foulkes estimate = -496.94867586 Ry estimated scf accuracy < 0.00000759 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 33.5 secs total energy = -496.94867444 Ry Harris-Foulkes estimate = -496.94867435 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 3.3 total cpu time spent up to now is 36.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12271 PWs) bands (ev): -80.5392 -80.5392 -49.4003 -49.4003 -45.1939 -45.1939 -44.5713 -44.5713 -26.0002 -26.0002 -25.9992 -25.9992 -11.4200 -11.4200 -11.0929 -11.0929 -11.0926 -11.0926 -10.8627 -10.8627 -9.6767 -9.6767 -9.5921 -9.5921 -9.4253 -9.4253 -9.3952 -9.3952 -9.3451 -9.3451 -9.3064 -9.3064 -1.4875 -1.4875 -1.0834 -1.0834 -1.0443 -1.0443 -0.1436 -0.1436 0.0933 0.0933 0.5120 0.5120 0.6180 0.6180 1.0736 1.0736 1.7343 1.7343 1.8213 1.8213 1.8371 1.8371 1.8785 1.8785 2.0066 2.0066 2.2136 2.2136 2.6450 2.6450 2.7139 2.7139 4.8536 4.8536 6.4816 6.4816 7.7254 7.7254 9.1988 9.1988 9.1996 9.1996 9.2706 9.2706 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 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 0.3439 ( 12188 PWs) bands (ev): -80.5392 -80.5392 -49.4003 -49.4003 -45.1939 -45.1939 -44.5714 -44.5714 -25.9984 -25.9984 -25.9975 -25.9975 -11.4308 -11.4308 -11.0477 -11.0477 -11.0447 -11.0447 -10.8443 -10.8443 -9.6665 -9.6665 -9.6320 -9.6320 -9.4194 -9.4194 -9.3847 -9.3847 -9.3826 -9.3826 -9.3446 -9.3446 -1.4438 -1.4438 -1.0580 -1.0580 -0.9688 -0.9688 -0.1453 -0.1453 0.0993 0.0993 0.3612 0.3612 0.4533 0.4533 0.6380 0.6380 1.5352 1.5352 1.6699 1.6699 1.8722 1.8722 1.9933 1.9933 2.0777 2.0777 2.2477 2.2477 2.5655 2.5655 2.6110 2.6110 4.8691 4.8691 7.0829 7.0829 8.1512 8.1512 8.4584 8.4584 9.6457 9.6457 9.6532 9.6532 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 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 0.6878 ( 12240 PWs) bands (ev): -80.5392 -80.5392 -49.4004 -49.4004 -45.1939 -45.1939 -44.5716 -44.5716 -25.9957 -25.9957 -25.9949 -25.9949 -11.4491 -11.4491 -10.9690 -10.9690 -10.9604 -10.9604 -10.8141 -10.8141 -9.7007 -9.7007 -9.6499 -9.6499 -9.4543 -9.4543 -9.4137 -9.4137 -9.4060 -9.4060 -9.3587 -9.3587 -1.3722 -1.3722 -1.0397 -1.0397 -0.8257 -0.8257 -0.1511 -0.1511 0.0754 0.0754 0.1101 0.1101 0.1274 0.1274 0.2002 0.2002 1.1100 1.1100 1.6363 1.6363 1.9628 1.9628 1.9806 1.9806 2.1865 2.1865 2.3555 2.3555 2.4848 2.4848 2.5873 2.5873 4.8950 4.8950 7.1231 7.1231 8.2018 8.2018 8.8941 8.8941 9.2003 9.2003 9.8253 9.8255 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 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 0.3333-0.0000 ( 12176 PWs) bands (ev): -80.5392 -80.5392 -49.4003 -49.4003 -45.1939 -45.1939 -44.5712 -44.5712 -25.9999 -25.9999 -25.9994 -25.9994 -11.4080 -11.4080 -11.1024 -11.1024 -11.0427 -11.0427 -10.9221 -10.9221 -9.6538 -9.6538 -9.6114 -9.6114 -9.3980 -9.3980 -9.3855 -9.3855 -9.3600 -9.3600 -9.3357 -9.3357 -1.3311 -1.3311 -1.1797 -1.1797 -0.8623 -0.8623 -0.1914 -0.1914 0.3344 0.3344 0.5238 0.5238 0.6357 0.6357 0.9259 0.9259 1.2688 1.2688 1.7529 1.7529 1.8911 1.8911 1.9016 1.9016 1.9918 1.9918 2.0671 2.0671 2.6325 2.6325 2.7523 2.7523 4.5845 4.5845 7.1192 7.1192 8.3048 8.3048 8.3483 8.3483 9.4126 9.4126 9.6014 9.6015 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 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 0.3333 0.3439 ( 12199 PWs) bands (ev): -80.5392 -80.5392 -49.4003 -49.4003 -45.1939 -45.1939 -44.5714 -44.5714 -25.9982 -25.9982 -25.9978 -25.9978 -11.3993 -11.3993 -11.0822 -11.0822 -11.0014 -11.0014 -10.8955 -10.8955 -9.6572 -9.6572 -9.6405 -9.6405 -9.4128 -9.4128 -9.3919 -9.3919 -9.3731 -9.3731 -9.3520 -9.3520 -1.2916 -1.2916 -1.1711 -1.1711 -0.8152 -0.8152 -0.1661 -0.1661 0.3306 0.3306 0.3573 0.3573 0.4496 0.4496 0.6878 0.6878 1.1680 1.1680 1.4759 1.4759 1.8791 1.8791 1.9934 1.9934 2.0474 2.0474 2.1578 2.1578 2.5189 2.5189 2.6378 2.6378 4.6072 4.6072 7.6535 7.6535 8.4667 8.4667 8.6848 8.6849 9.1209 9.1209 9.8896 9.8896 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 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 0.3333 0.6878 ( 12226 PWs) bands (ev): -80.5392 -80.5392 -49.4004 -49.4004 -45.1939 -45.1939 -44.5716 -44.5716 -25.9955 -25.9955 -25.9951 -25.9951 -11.3885 -11.3885 -11.0473 -11.0473 -10.9299 -10.9299 -10.8511 -10.8511 -9.6825 -9.6825 -9.6580 -9.6580 -9.4338 -9.4338 -9.4114 -9.4114 -9.4053 -9.4053 -9.3744 -9.3744 -1.2282 -1.2282 -1.1565 -1.1565 -0.7396 -0.7396 -0.1218 -0.1218 0.0203 0.0203 0.1723 0.1723 0.2487 0.2487 0.3784 0.3784 1.0891 1.0891 1.2273 1.2273 1.8780 1.8780 2.0112 2.0112 2.0978 2.0978 2.2376 2.2376 2.4667 2.4667 2.6020 2.6020 4.6458 4.6458 7.4563 7.4563 8.7276 8.7276 9.1436 9.1436 9.4108 9.4108 9.5835 9.5835 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 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 = 0.3333 0.3333-0.0000 ( 12202 PWs) bands (ev): -80.5392 -80.5392 -49.4003 -49.4003 -45.1939 -45.1939 -44.5712 -44.5712 -25.9998 -25.9998 -25.9995 -25.9995 -11.3979 -11.3979 -11.0801 -11.0801 -11.0340 -11.0340 -10.9628 -10.9628 -9.6490 -9.6490 -9.6271 -9.6271 -9.4032 -9.4032 -9.3851 -9.3851 -9.3605 -9.3605 -9.3303 -9.3303 -1.3085 -1.3085 -1.1357 -1.1357 -0.7189 -0.7189 0.0672 0.0672 0.3057 0.3057 0.5392 0.5392 0.6525 0.6525 0.8602 0.8602 1.2614 1.2614 1.3085 1.3085 1.6662 1.6662 1.7656 1.7656 1.9313 1.9313 2.3150 2.3150 2.6589 2.6589 2.7808 2.7808 4.1816 4.1816 7.6719 7.6719 8.5677 8.5677 8.6755 8.6755 8.8623 8.8623 9.2521 9.2521 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 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 = 0.3333 0.3333 0.3439 ( 12222 PWs) bands (ev): -80.5392 -80.5392 -49.4003 -49.4003 -45.1939 -45.1939 -44.5714 -44.5714 -25.9981 -25.9981 -25.9979 -25.9979 -11.3691 -11.3691 -11.0534 -11.0534 -11.0238 -11.0238 -10.9416 -10.9416 -9.6524 -9.6524 -9.6442 -9.6442 -9.4074 -9.4074 -9.3956 -9.3956 -9.3710 -9.3710 -9.3561 -9.3561 -1.2978 -1.2978 -1.1046 -1.1046 -0.7058 -0.7058 0.0976 0.0976 0.3046 0.3046 0.3784 0.3784 0.4388 0.4388 0.7208 0.7208 1.1569 1.1569 1.3368 1.3368 1.4247 1.4247 1.7491 1.7491 2.1280 2.1280 2.2852 2.2852 2.5288 2.5288 2.6470 2.6470 4.2233 4.2233 8.1255 8.1255 8.7536 8.7536 9.1811 9.1811 9.1968 9.1969 9.7807 9.7807 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 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 = 0.3333 0.3333 0.6878 ( 12228 PWs) bands (ev): -80.5392 -80.5392 -49.4004 -49.4004 -45.1939 -45.1939 -44.5716 -44.5716 -25.9954 -25.9954 -25.9952 -25.9952 -11.3267 -11.3267 -11.0136 -11.0136 -11.0053 -11.0053 -10.8960 -10.8960 -9.6715 -9.6715 -9.6601 -9.6601 -9.4207 -9.4207 -9.4111 -9.4111 -9.4003 -9.4003 -9.3828 -9.3828 -1.2806 -1.2806 -1.0547 -1.0547 -0.6899 -0.6899 0.0063 0.0063 0.0825 0.0825 0.1651 0.1651 0.3599 0.3599 0.4433 0.4433 1.0535 1.0535 1.2014 1.2014 1.4645 1.4645 1.7391 1.7391 2.1950 2.1950 2.2273 2.2273 2.5070 2.5070 2.5976 2.5976 4.2927 4.2927 7.7311 7.7311 9.0955 9.0955 9.4750 9.4750 9.7049 9.7049 9.9130 9.9130 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 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 3.5765 ev ! total energy = -496.94867450 Ry Harris-Foulkes estimate = -496.94867449 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -348.61064040 Ry hartree contribution = 191.43257437 Ry xc contribution = -88.30130623 Ry ewald contribution = -251.46930224 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file K2PdBr4.save init_run : 1.56s CPU 1.78s WALL ( 1 calls) electrons : 28.98s CPU 30.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.90s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 23.30s CPU 23.56s WALL ( 9 calls) sum_band : 4.42s CPU 5.12s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.10s CPU 0.09s WALL ( 9 calls) newd : 1.14s CPU 1.93s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 171 calls) cegterg : 22.72s CPU 22.94s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.31s WALL ( 81 calls) addusdens : 0.92s CPU 1.58s WALL ( 9 calls) Called by *egterg: h_psi : 15.29s CPU 15.45s WALL ( 412 calls) s_psi : 0.54s CPU 0.53s WALL ( 412 calls) g_psi : 0.02s CPU 0.02s WALL ( 322 calls) cdiaghg : 5.62s CPU 5.58s WALL ( 394 calls) cegterg:over : 0.78s CPU 0.77s WALL ( 322 calls) cegterg:upda : 0.53s CPU 0.60s WALL ( 322 calls) cegterg:last : 0.14s CPU 0.20s WALL ( 81 calls) cdiaghg:chol : 0.26s CPU 0.25s WALL ( 394 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 394 calls) cdiaghg:para : 0.25s CPU 0.32s WALL ( 788 calls) Called by h_psi: h_psi:vloc : 14.05s CPU 14.15s WALL ( 412 calls) h_psi:vnl : 1.22s CPU 1.27s WALL ( 412 calls) add_vuspsi : 0.55s CPU 0.61s WALL ( 412 calls) General routines calbec : 0.89s CPU 0.88s WALL ( 493 calls) fft : 0.24s CPU 0.30s WALL ( 273 calls) ffts : 0.05s CPU 0.03s WALL ( 72 calls) fftw : 15.83s CPU 16.02s WALL ( 78816 calls) interpolate : 0.10s CPU 0.10s WALL ( 72 calls) Parallel routines fft_scatter : 9.72s CPU 9.99s WALL ( 79161 calls) PWSCF : 34.27s CPU 39.48s WALL This run was terminated on: 4:22:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=