Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:44 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 53 27 8 7285 2626 412 Max 54 28 9 7304 2660 423 Sum 1941 989 293 262743 95021 15065 bravais-lattice index = 14 lattice parameter (alat) = 7.7981 a.u. unit-cell volume = 1930.6036 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.798143 celldm(2)= 1.000000 celldm(3)= 4.071172 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 4.071172 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.245629 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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. # 5 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sc 11.00 44.95590 Sc( 1.00) O 6.00 15.99940 O( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.0818765), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.0818765), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0818765), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.0818765), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.0818765), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.0818765), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 262743 G-vectors FFT dimensions: ( 50, 50, 216) Smooth grid: 95021 G-vectors FFT dimensions: ( 36, 36, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 704, 148) NL pseudopotentials 2.08 Mb ( 352, 388) Each V/rho on FFT grid 0.23 Mb ( 15000) Each G-vector array 0.06 Mb ( 7304) G-vector shells 0.03 Mb ( 3544) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.36 Mb ( 704, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.75 Mb ( 388, 2, 148) Arrays for rho mixing 1.83 Mb ( 15000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 123.92518, renormalised to 124.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 89.0 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 19.7 secs total energy = -803.50674364 Ry Harris-Foulkes estimate = -807.34120008 Ry estimated scf accuracy < 4.88796457 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 6.2 total cpu time spent up to now is 36.5 secs total energy = -792.68889364 Ry Harris-Foulkes estimate = -812.65588620 Ry estimated scf accuracy < 120.08658300 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 6.4 total cpu time spent up to now is 54.5 secs total energy = -795.69274059 Ry Harris-Foulkes estimate = -829.70691265 Ry estimated scf accuracy < 669.35977969 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 9.4 total cpu time spent up to now is 75.9 secs total energy = -806.16127290 Ry Harris-Foulkes estimate = -806.91656364 Ry estimated scf accuracy < 11.15028402 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 4.5 total cpu time spent up to now is 85.4 secs total energy = -806.48161609 Ry Harris-Foulkes estimate = -806.56470861 Ry estimated scf accuracy < 1.32559329 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 6.6 total cpu time spent up to now is 96.9 secs total energy = -806.55466240 Ry Harris-Foulkes estimate = -806.60512128 Ry estimated scf accuracy < 0.43119093 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 6.2 total cpu time spent up to now is 107.7 secs total energy = -806.54578681 Ry Harris-Foulkes estimate = -806.58349990 Ry estimated scf accuracy < 0.29275726 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 5.3 total cpu time spent up to now is 118.2 secs total energy = -806.56065000 Ry Harris-Foulkes estimate = -806.57109801 Ry estimated scf accuracy < 0.17858405 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 3.2 total cpu time spent up to now is 127.4 secs total energy = -806.58088281 Ry Harris-Foulkes estimate = -806.58653172 Ry estimated scf accuracy < 0.06718657 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-05, avg # of iterations = 4.9 total cpu time spent up to now is 137.4 secs total energy = -806.58716552 Ry Harris-Foulkes estimate = -806.58836130 Ry estimated scf accuracy < 0.01763527 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 5.3 total cpu time spent up to now is 147.9 secs total energy = -806.58703752 Ry Harris-Foulkes estimate = -806.58813039 Ry estimated scf accuracy < 0.01508823 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 1.5 total cpu time spent up to now is 155.7 secs total energy = -806.57994805 Ry Harris-Foulkes estimate = -806.58728886 Ry estimated scf accuracy < 0.01207163 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-06, avg # of iterations = 7.5 total cpu time spent up to now is 175.4 secs total energy = -806.58180829 Ry Harris-Foulkes estimate = -806.58906404 Ry estimated scf accuracy < 0.02276740 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-06, avg # of iterations = 9.2 total cpu time spent up to now is 191.4 secs total energy = -806.58479965 Ry Harris-Foulkes estimate = -806.58493200 Ry estimated scf accuracy < 0.00068227 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.50E-07, avg # of iterations = 5.5 total cpu time spent up to now is 203.9 secs total energy = -806.58496831 Ry Harris-Foulkes estimate = -806.58498598 Ry estimated scf accuracy < 0.00006572 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-08, avg # of iterations = 4.1 total cpu time spent up to now is 214.7 secs total energy = -806.58498195 Ry Harris-Foulkes estimate = -806.58498404 Ry estimated scf accuracy < 0.00000948 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-09, avg # of iterations = 3.9 total cpu time spent up to now is 225.8 secs total energy = -806.58498440 Ry Harris-Foulkes estimate = -806.58498482 Ry estimated scf accuracy < 0.00000123 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 4.3 total cpu time spent up to now is 237.4 secs total energy = -806.58498469 Ry Harris-Foulkes estimate = -806.58498479 Ry estimated scf accuracy < 0.00000031 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 3.6 total cpu time spent up to now is 247.4 secs total energy = -806.58498475 Ry Harris-Foulkes estimate = -806.58498476 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 4.1 total cpu time spent up to now is 260.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11809 PWs) bands (ev): -38.7108 -38.7108 -38.7108 -38.7108 -17.8240 -17.8240 -17.8165 -17.8165 -17.4182 -17.4182 -17.3775 -17.3775 -17.2392 -17.2392 -17.2296 -17.2296 -17.2296 -17.2296 -17.1841 -17.1841 -16.8999 -16.8999 -16.8986 -16.8986 -8.0620 -8.0620 -8.0390 -8.0390 -7.4254 -7.4254 -7.4254 -7.4254 -7.2553 -7.2553 -7.2069 -7.2069 -3.8750 -3.8750 -3.6734 -3.6734 -3.4617 -3.4617 -3.4361 -3.4361 -1.9773 -1.9773 -1.9201 -1.9201 -1.8854 -1.8854 -1.6855 -1.6855 -1.6038 -1.6038 -1.5324 -1.5324 -1.4822 -1.4822 -1.4723 -1.4723 -0.6496 -0.6496 0.0373 0.0373 5.7869 5.7869 6.1748 6.1748 6.2748 6.2748 6.3056 6.3056 6.3218 6.3218 6.3528 6.3528 6.6460 6.6460 6.6639 6.6639 6.7248 6.7248 6.7286 6.7286 7.0008 7.0008 7.2388 7.2388 7.2680 7.2680 7.3140 7.3140 7.3285 7.3285 7.3720 7.3720 7.4894 7.4894 7.5523 7.5523 7.7737 7.7737 7.8336 7.8336 7.9116 7.9116 7.9544 7.9544 8.0548 8.0548 8.1692 8.1692 8.5534 8.5534 9.7544 9.7544 10.0115 10.0115 10.3288 10.3288 10.5087 10.5087 10.5740 10.5740 10.6518 10.6518 10.9004 10.9004 11.6822 11.6822 12.3020 12.3020 12.3377 12.3377 12.3750 12.3750 12.5395 12.5395 12.6289 12.6289 12.7312 12.7312 12.7734 12.7734 12.8105 12.8105 13.0564 13.0564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0013 0.0013 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 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 0.0819 ( 11856 PWs) bands (ev): -38.7108 -38.7108 -38.7108 -38.7108 -17.8240 -17.8240 -17.8165 -17.8165 -17.4182 -17.4182 -17.3775 -17.3775 -17.2392 -17.2392 -17.2296 -17.2296 -17.2296 -17.2296 -17.1841 -17.1841 -16.8998 -16.8998 -16.8987 -16.8987 -8.0621 -8.0621 -8.0388 -8.0388 -7.4254 -7.4254 -7.4254 -7.4254 -7.2553 -7.2553 -7.2070 -7.2070 -3.8748 -3.8748 -3.6741 -3.6741 -3.4586 -3.4586 -3.4387 -3.4387 -1.9694 -1.9694 -1.9201 -1.9201 -1.8980 -1.8980 -1.6855 -1.6855 -1.5836 -1.5836 -1.5480 -1.5480 -1.4823 -1.4823 -1.4722 -1.4722 -0.6493 -0.6493 0.0371 0.0371 5.8232 5.8232 6.1190 6.1190 6.2722 6.2722 6.3040 6.3040 6.3178 6.3178 6.3571 6.3571 6.6478 6.6478 6.6553 6.6553 6.6620 6.6620 6.8006 6.8006 7.0627 7.0627 7.2361 7.2361 7.2585 7.2585 7.3029 7.3029 7.3141 7.3141 7.3714 7.3714 7.4865 7.4865 7.5520 7.5520 7.7755 7.7755 7.8342 7.8342 7.9083 7.9083 7.9534 7.9534 8.0565 8.0565 8.1699 8.1699 8.5533 8.5533 9.7559 9.7559 10.0135 10.0135 10.3288 10.3288 10.5091 10.5091 10.5745 10.5745 10.6430 10.6430 10.9004 10.9004 11.6415 11.6415 12.3045 12.3045 12.3379 12.3379 12.5312 12.5312 12.6248 12.6248 12.7070 12.7070 12.7254 12.7254 12.7724 12.7724 12.8128 12.8128 12.8859 12.8859 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0013 0.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 11888 PWs) bands (ev): -38.7097 -38.7097 -38.7097 -38.7097 -17.8347 -17.8347 -17.8291 -17.8291 -17.4466 -17.4466 -17.3849 -17.3849 -17.3125 -17.3125 -17.2735 -17.2735 -17.1783 -17.1783 -17.1347 -17.1347 -16.8759 -16.8759 -16.8687 -16.8687 -7.9484 -7.9484 -7.9048 -7.9048 -7.3977 -7.3977 -7.3603 -7.3603 -7.2997 -7.2997 -7.2735 -7.2735 -3.8227 -3.8227 -3.6791 -3.6791 -3.6189 -3.6189 -3.4084 -3.4084 -2.0510 -2.0510 -1.9146 -1.9146 -1.8578 -1.8578 -1.7122 -1.7122 -1.6630 -1.6630 -1.6085 -1.6085 -1.4289 -1.4289 -1.3884 -1.3884 -0.5753 -0.5753 0.0481 0.0481 5.7876 5.7876 5.8576 5.8576 6.0946 6.0946 6.2116 6.2116 6.3620 6.3620 6.3709 6.3709 6.4096 6.4096 6.6047 6.6047 6.6966 6.6966 6.7404 6.7404 6.7513 6.7513 6.8852 6.8852 6.9321 6.9321 6.9576 6.9576 7.1863 7.1863 7.2447 7.2447 7.3728 7.3728 7.3788 7.3788 7.4238 7.4238 7.5126 7.5126 7.6347 7.6347 7.7600 7.7600 7.8140 7.8140 7.9297 7.9297 8.8102 8.8102 9.7008 9.7008 10.0114 10.0114 10.0381 10.0381 10.0800 10.0800 10.1566 10.1566 11.2518 11.2518 11.2993 11.2993 11.3815 11.3815 12.2588 12.2588 12.3755 12.3755 12.8494 12.8494 12.9845 12.9845 13.1244 13.1244 13.2141 13.2141 13.3340 13.3340 13.3977 13.3977 13.4834 13.4835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.0819 ( 11886 PWs) bands (ev): -38.7097 -38.7097 -38.7097 -38.7097 -17.8347 -17.8347 -17.8291 -17.8291 -17.4466 -17.4466 -17.3849 -17.3849 -17.3125 -17.3125 -17.2735 -17.2735 -17.1783 -17.1783 -17.1347 -17.1347 -16.8759 -16.8759 -16.8687 -16.8687 -7.9484 -7.9484 -7.9047 -7.9047 -7.3976 -7.3976 -7.3603 -7.3603 -7.2997 -7.2997 -7.2735 -7.2735 -3.8227 -3.8227 -3.6792 -3.6792 -3.6187 -3.6187 -3.4084 -3.4084 -2.0515 -2.0515 -1.9177 -1.9177 -1.8534 -1.8534 -1.7076 -1.7076 -1.6584 -1.6584 -1.6197 -1.6197 -1.4295 -1.4295 -1.3870 -1.3870 -0.5749 -0.5749 0.0481 0.0481 5.8005 5.8005 5.8450 5.8450 6.0881 6.0881 6.2291 6.2291 6.3472 6.3472 6.3746 6.3746 6.4090 6.4090 6.5857 6.5857 6.6925 6.6925 6.7311 6.7311 6.8055 6.8055 6.8855 6.8855 6.9328 6.9328 6.9701 6.9701 7.1162 7.1162 7.2747 7.2747 7.3702 7.3702 7.3779 7.3779 7.4178 7.4178 7.5107 7.5107 7.6377 7.6377 7.7700 7.7700 7.8172 7.8172 7.9302 7.9302 8.8101 8.8101 9.7020 9.7020 10.0116 10.0116 10.0385 10.0385 10.0800 10.0800 10.1567 10.1567 11.2523 11.2523 11.3023 11.3023 11.3863 11.3863 12.2531 12.2531 12.3780 12.3780 12.9096 12.9096 13.0301 13.0301 13.0878 13.0878 13.2128 13.2128 13.2502 13.2502 13.3444 13.3444 13.3677 13.3677 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 11894 PWs) bands (ev): -38.7085 -38.7085 -38.7085 -38.7085 -17.8520 -17.8520 -17.8520 -17.8520 -17.4477 -17.4477 -17.4477 -17.4477 -17.2871 -17.2871 -17.2871 -17.2871 -17.1478 -17.1478 -17.1478 -17.1478 -16.8434 -16.8434 -16.8434 -16.8434 -7.8985 -7.8985 -7.8985 -7.8985 -7.3823 -7.3823 -7.3823 -7.3823 -7.1905 -7.1905 -7.1905 -7.1905 -3.7505 -3.7505 -3.7505 -3.7505 -3.5505 -3.5505 -3.5505 -3.5505 -1.9847 -1.9847 -1.9847 -1.9847 -1.7455 -1.7455 -1.7455 -1.7455 -1.7131 -1.7131 -1.7131 -1.7131 -1.4340 -1.4340 -1.4340 -1.4340 -0.1558 -0.1558 -0.1558 -0.1558 5.5341 5.5341 5.5341 5.5341 5.6477 5.6477 5.6477 5.6477 6.1060 6.1060 6.1060 6.1060 6.4723 6.4723 6.4723 6.4723 6.6178 6.6178 6.6178 6.6178 6.6504 6.6504 6.6504 6.6504 6.9521 6.9521 6.9521 6.9521 6.9806 6.9806 6.9806 6.9806 7.2830 7.2830 7.2830 7.2830 7.4071 7.4071 7.4071 7.4071 7.6682 7.6682 7.6682 7.6682 7.8291 7.8291 7.8291 7.8291 9.4324 9.4324 9.4324 9.4324 9.6241 9.6241 9.6241 9.6241 9.8928 9.8928 9.8928 9.8928 11.3466 11.3466 11.3466 11.3466 11.6852 11.6852 11.6852 11.6852 13.2261 13.2261 13.2261 13.2261 13.2751 13.2751 13.2751 13.2751 13.5574 13.5574 13.5574 13.5574 13.8319 13.8319 13.8319 13.8319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0819 ( 11842 PWs) bands (ev): -38.7085 -38.7085 -38.7085 -38.7085 -17.8519 -17.8519 -17.8519 -17.8519 -17.4477 -17.4477 -17.4477 -17.4477 -17.2871 -17.2871 -17.2871 -17.2871 -17.1478 -17.1478 -17.1478 -17.1478 -16.8434 -16.8434 -16.8434 -16.8434 -7.8985 -7.8985 -7.8985 -7.8985 -7.3823 -7.3823 -7.3823 -7.3823 -7.1905 -7.1905 -7.1905 -7.1905 -3.7505 -3.7505 -3.7505 -3.7505 -3.5505 -3.5505 -3.5505 -3.5505 -1.9848 -1.9848 -1.9848 -1.9848 -1.7454 -1.7454 -1.7454 -1.7454 -1.7130 -1.7130 -1.7130 -1.7130 -1.4341 -1.4341 -1.4341 -1.4341 -0.1558 -0.1558 -0.1558 -0.1558 5.5322 5.5322 5.5322 5.5322 5.6468 5.6468 5.6468 5.6468 6.1249 6.1249 6.1249 6.1249 6.4724 6.4724 6.4724 6.4724 6.5995 6.5995 6.5995 6.5995 6.6436 6.6436 6.6436 6.6436 6.9466 6.9466 6.9466 6.9466 6.9804 6.9804 6.9804 6.9804 7.2794 7.2794 7.2794 7.2794 7.4327 7.4327 7.4327 7.4327 7.6677 7.6677 7.6677 7.6677 7.8232 7.8232 7.8232 7.8232 9.4325 9.4325 9.4325 9.4325 9.6241 9.6241 9.6241 9.6241 9.8918 9.8918 9.8918 9.8918 11.3505 11.3505 11.3505 11.3505 11.6841 11.6841 11.6841 11.6841 13.2438 13.2438 13.2438 13.2438 13.2843 13.2843 13.2843 13.2843 13.5678 13.5678 13.5678 13.5678 13.8284 13.8284 13.8284 13.8284 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 11857 PWs) bands (ev): -38.7085 -38.7085 -38.7085 -38.7085 -17.8432 -17.8432 -17.8393 -17.8393 -17.4211 -17.4211 -17.3861 -17.3861 -17.3420 -17.3420 -17.3257 -17.3257 -17.1755 -17.1755 -17.1357 -17.1357 -16.8533 -16.8533 -16.8483 -16.8483 -7.7500 -7.7500 -7.6912 -7.6912 -7.3588 -7.3588 -7.3563 -7.3563 -7.3403 -7.3403 -7.2637 -7.2637 -3.8981 -3.8981 -3.7988 -3.7988 -3.6511 -3.6511 -3.4078 -3.4078 -2.1444 -2.1444 -1.9934 -1.9934 -1.8887 -1.8887 -1.8641 -1.8641 -1.7476 -1.7476 -1.6309 -1.6309 -1.5035 -1.5035 -1.3430 -1.3430 -0.4667 -0.4667 0.0299 0.0299 5.6797 5.6797 5.7678 5.7678 6.0916 6.0916 6.1189 6.1189 6.1301 6.1301 6.1596 6.1596 6.2363 6.2363 6.3310 6.3310 6.4537 6.4537 6.5916 6.5916 6.7585 6.7585 6.8058 6.8058 6.8654 6.8654 6.8700 6.8700 7.0851 7.0851 7.1177 7.1177 7.2597 7.2597 7.3969 7.3969 7.5616 7.5616 7.6043 7.6043 7.6307 7.6307 7.8844 7.8844 7.9446 7.9446 7.9709 7.9709 8.8989 8.8989 9.5465 9.5465 9.6549 9.6549 9.8340 9.8340 9.9704 9.9704 10.1242 10.1242 10.9843 10.9843 11.0875 11.0875 11.1374 11.1374 11.6646 11.6646 12.4724 12.4724 12.7870 12.7870 13.1261 13.1261 13.2255 13.2255 13.2833 13.2833 13.5144 13.5144 13.6353 13.6353 13.8329 13.8329 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.0819 ( 11864 PWs) bands (ev): -38.7085 -38.7085 -38.7085 -38.7085 -17.8432 -17.8432 -17.8393 -17.8393 -17.4211 -17.4211 -17.3861 -17.3861 -17.3420 -17.3420 -17.3257 -17.3257 -17.1755 -17.1755 -17.1357 -17.1357 -16.8533 -16.8533 -16.8483 -16.8483 -7.7500 -7.7500 -7.6912 -7.6912 -7.3588 -7.3588 -7.3563 -7.3563 -7.3403 -7.3403 -7.2637 -7.2637 -3.8978 -3.8978 -3.7995 -3.7995 -3.6507 -3.6507 -3.4078 -3.4078 -2.1405 -2.1405 -2.0083 -2.0083 -1.8812 -1.8812 -1.8650 -1.8650 -1.7247 -1.7247 -1.6490 -1.6490 -1.5043 -1.5043 -1.3437 -1.3437 -0.4657 -0.4657 0.0297 0.0297 5.6976 5.6976 5.7472 5.7472 6.0934 6.0934 6.1096 6.1096 6.1346 6.1346 6.1614 6.1614 6.2392 6.2392 6.3612 6.3612 6.4278 6.4278 6.5888 6.5888 6.7615 6.7615 6.7805 6.7805 6.8547 6.8547 6.8823 6.8823 7.0816 7.0816 7.1529 7.1529 7.2405 7.2405 7.4481 7.4481 7.5235 7.5235 7.5783 7.5783 7.6513 7.6513 7.8712 7.8712 7.9449 7.9449 7.9824 7.9824 8.8993 8.8993 9.5485 9.5485 9.6552 9.6552 9.8358 9.8358 9.9704 9.9704 10.1242 10.1242 10.9815 10.9815 11.0849 11.0849 11.1373 11.1373 11.6622 11.6622 12.4787 12.4787 12.7698 12.7698 13.1099 13.1099 13.2960 13.2960 13.3803 13.3803 13.5090 13.5090 13.5589 13.5589 13.8469 13.8469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 11886 PWs) bands (ev): -38.7074 -38.7074 -38.7074 -38.7074 -17.8598 -17.8598 -17.8524 -17.8524 -17.4185 -17.4185 -17.4173 -17.4173 -17.3383 -17.3383 -17.3281 -17.3281 -17.1616 -17.1616 -17.1613 -17.1613 -16.8297 -16.8297 -16.8297 -16.8297 -7.6282 -7.6282 -7.6236 -7.6236 -7.3178 -7.3178 -7.3131 -7.3131 -7.2363 -7.2363 -7.2138 -7.2138 -3.9471 -3.9471 -3.9164 -3.9164 -3.6138 -3.6138 -3.4666 -3.4666 -2.1419 -2.1419 -2.1343 -2.1343 -2.0095 -2.0095 -1.9449 -1.9449 -1.7285 -1.7285 -1.7165 -1.7165 -1.5644 -1.5644 -1.3880 -1.3880 -0.1479 -0.1479 -0.1418 -0.1418 5.3544 5.3544 5.3548 5.3548 5.6929 5.6929 5.7067 5.7067 6.0862 6.0862 6.1373 6.1373 6.2010 6.2010 6.2148 6.2148 6.3259 6.3259 6.3440 6.3440 6.7336 6.7336 6.7405 6.7405 6.8619 6.8619 6.8688 6.8688 7.1536 7.1536 7.1643 7.1643 7.4462 7.4462 7.4677 7.4677 7.6117 7.6117 7.6962 7.6962 7.7795 7.7795 7.7981 7.7981 7.9192 7.9192 7.9448 7.9448 9.1652 9.1652 9.1756 9.1756 9.5368 9.5368 9.5432 9.5432 9.9145 9.9145 9.9443 9.9443 10.5774 10.5774 10.6114 10.6114 11.3709 11.3709 11.4033 11.4033 12.7501 12.7501 12.7612 12.7612 13.0062 13.0062 13.0237 13.0237 13.8686 13.8686 13.8744 13.8744 14.1248 14.1248 14.1374 14.1374 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0819 ( 11892 PWs) bands (ev): -38.7074 -38.7074 -38.7074 -38.7074 -17.8598 -17.8598 -17.8524 -17.8524 -17.4185 -17.4185 -17.4173 -17.4173 -17.3383 -17.3383 -17.3281 -17.3281 -17.1616 -17.1616 -17.1613 -17.1613 -16.8297 -16.8297 -16.8297 -16.8297 -7.6282 -7.6282 -7.6236 -7.6236 -7.3178 -7.3178 -7.3131 -7.3131 -7.2363 -7.2363 -7.2138 -7.2138 -3.9471 -3.9471 -3.9164 -3.9164 -3.6139 -3.6139 -3.4666 -3.4666 -2.1405 -2.1405 -2.1341 -2.1341 -2.0093 -2.0093 -1.9495 -1.9495 -1.7225 -1.7225 -1.7172 -1.7172 -1.5671 -1.5671 -1.3874 -1.3874 -0.1480 -0.1480 -0.1419 -0.1419 5.3628 5.3628 5.3632 5.3632 5.6825 5.6825 5.6959 5.6959 6.0888 6.0888 6.1339 6.1339 6.2045 6.2045 6.2225 6.2225 6.3146 6.3146 6.3325 6.3325 6.7353 6.7353 6.7445 6.7445 6.8745 6.8745 6.8795 6.8795 7.1497 7.1497 7.1622 7.1622 7.4420 7.4420 7.4561 7.4561 7.6199 7.6199 7.7029 7.7029 7.7647 7.7647 7.7912 7.7912 7.9301 7.9301 7.9522 7.9522 9.1649 9.1649 9.1753 9.1753 9.5368 9.5368 9.5431 9.5431 9.9142 9.9142 9.9439 9.9439 10.5783 10.5783 10.6122 10.6122 11.3697 11.3697 11.4021 11.4021 12.7237 12.7237 12.7317 12.7317 13.0621 13.0621 13.0739 13.0739 13.8957 13.8957 13.9007 13.9007 14.1068 14.1068 14.1120 14.1120 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 11952 PWs) bands (ev): -38.7063 -38.7063 -38.7063 -38.7063 -17.8650 -17.8650 -17.8650 -17.8650 -17.3888 -17.3888 -17.3888 -17.3888 -17.3670 -17.3670 -17.3670 -17.3670 -17.1813 -17.1813 -17.1813 -17.1813 -16.8145 -16.8145 -16.8145 -16.8145 -7.3018 -7.3018 -7.3018 -7.3018 -7.2847 -7.2847 -7.2847 -7.2847 -7.2655 -7.2655 -7.2655 -7.2655 -4.1053 -4.1053 -4.1053 -4.1053 -3.5343 -3.5343 -3.5343 -3.5343 -2.3520 -2.3520 -2.3520 -2.3520 -2.1243 -2.1243 -2.1243 -2.1243 -1.7155 -1.7155 -1.7155 -1.7155 -1.4994 -1.4994 -1.4994 -1.4994 -0.1496 -0.1496 -0.1496 -0.1496 5.0332 5.0332 5.0332 5.0332 5.6204 5.6204 5.6204 5.6204 5.7650 5.7650 5.7650 5.7650 5.9101 5.9101 5.9101 5.9101 6.5228 6.5228 6.5228 6.5228 6.7427 6.7427 6.7427 6.7427 6.9095 6.9095 6.9095 6.9095 7.3997 7.3997 7.3997 7.3997 7.5833 7.5833 7.5833 7.5833 7.7852 7.7852 7.7852 7.7852 7.8845 7.8845 7.8845 7.8845 8.2691 8.2691 8.2691 8.2691 9.1194 9.1194 9.1194 9.1194 9.2281 9.2281 9.2281 9.2281 10.0222 10.0222 10.0222 10.0222 10.1937 10.1937 10.1937 10.1937 11.1332 11.1332 11.1332 11.1332 12.5223 12.5223 12.5223 12.5223 12.6348 12.6348 12.6348 12.6348 14.0821 14.0821 14.0821 14.0821 14.3534 14.3534 14.3534 14.3534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0819 ( 11888 PWs) bands (ev): -38.7063 -38.7063 -38.7063 -38.7063 -17.8650 -17.8650 -17.8650 -17.8650 -17.3887 -17.3887 -17.3887 -17.3887 -17.3670 -17.3670 -17.3670 -17.3670 -17.1813 -17.1813 -17.1813 -17.1813 -16.8145 -16.8145 -16.8145 -16.8145 -7.3018 -7.3018 -7.3018 -7.3018 -7.2847 -7.2847 -7.2847 -7.2847 -7.2655 -7.2655 -7.2655 -7.2655 -4.1053 -4.1053 -4.1053 -4.1053 -3.5343 -3.5343 -3.5343 -3.5343 -2.3518 -2.3518 -2.3518 -2.3518 -2.1248 -2.1248 -2.1248 -2.1248 -1.7149 -1.7149 -1.7149 -1.7149 -1.4996 -1.4996 -1.4996 -1.4996 -0.1497 -0.1497 -0.1497 -0.1497 5.0343 5.0343 5.0343 5.0343 5.6204 5.6204 5.6204 5.6204 5.7653 5.7653 5.7653 5.7653 5.9101 5.9101 5.9101 5.9101 6.5476 6.5476 6.5476 6.5476 6.7082 6.7082 6.7082 6.7082 6.9011 6.9011 6.9011 6.9011 7.3851 7.3851 7.3851 7.3851 7.6556 7.6556 7.6556 7.6556 7.7613 7.7613 7.7613 7.7613 7.8699 7.8699 7.8699 7.8699 8.2691 8.2691 8.2691 8.2691 9.1176 9.1176 9.1176 9.1176 9.2292 9.2292 9.2292 9.2292 10.0202 10.0202 10.0202 10.0202 10.1937 10.1937 10.1937 10.1937 11.1336 11.1336 11.1336 11.1336 12.5260 12.5260 12.5260 12.5260 12.6411 12.6411 12.6411 12.6411 14.0764 14.0764 14.0764 14.0764 14.3745 14.3745 14.3745 14.3745 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4187 ev ! total energy = -806.58498476 Ry Harris-Foulkes estimate = -806.58498477 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -263.16657085 Ry hartree contribution = 210.30725798 Ry xc contribution = -246.50071042 Ry ewald contribution = -507.22495885 Ry smearing contrib. (-TS) = -0.00000261 Ry convergence has been achieved in 20 iterations Writing output data file Ba2ScFeAsO3.save init_run : 3.99s CPU 4.30s WALL ( 1 calls) electrons : 241.56s CPU 250.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.94s CPU 2.99s WALL ( 1 calls) potinit : 0.16s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 208.59s CPU 210.26s WALL ( 20 calls) sum_band : 26.00s CPU 29.74s WALL ( 20 calls) v_of_rho : 0.24s CPU 0.23s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.22s CPU 0.22s WALL ( 21 calls) newd : 6.65s CPU 10.57s WALL ( 21 calls) mix_rho : 0.22s CPU 0.22s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.66s WALL ( 492 calls) cegterg : 200.37s CPU 201.89s WALL ( 241 calls) Called by sum_band: sum_band:bec : 2.70s CPU 2.73s WALL ( 240 calls) addusdens : 4.85s CPU 8.46s WALL ( 20 calls) Called by *egterg: h_psi : 94.30s CPU 95.08s WALL ( 1530 calls) s_psi : 14.10s CPU 13.96s WALL ( 1530 calls) g_psi : 0.29s CPU 0.26s WALL ( 1277 calls) cdiaghg : 61.29s CPU 61.89s WALL ( 1518 calls) cegterg:over : 11.22s CPU 11.20s WALL ( 1277 calls) cegterg:upda : 11.03s CPU 11.15s WALL ( 1277 calls) cegterg:last : 4.12s CPU 4.15s WALL ( 261 calls) cdiaghg:chol : 3.91s CPU 4.00s WALL ( 1518 calls) cdiaghg:inve : 3.00s CPU 3.06s WALL ( 1518 calls) cdiaghg:para : 5.64s CPU 5.59s WALL ( 3036 calls) Called by h_psi: h_psi:vloc : 68.45s CPU 69.11s WALL ( 1530 calls) h_psi:vnl : 25.24s CPU 25.35s WALL ( 1530 calls) add_vuspsi : 13.20s CPU 13.23s WALL ( 1530 calls) General routines calbec : 16.32s CPU 16.34s WALL ( 1770 calls) fft : 0.52s CPU 0.50s WALL ( 635 calls) ffts : 0.05s CPU 0.05s WALL ( 164 calls) fftw : 74.80s CPU 75.33s WALL ( 466112 calls) interpolate : 0.20s CPU 0.18s WALL ( 164 calls) Parallel routines fft_scatter : 27.28s CPU 27.36s WALL ( 466911 calls) PWSCF : 4m11.98s CPU 4m25.66s WALL This run was terminated on: 19:39:10 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=