Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:35 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 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 118 93 25 5222 3641 519 Max 119 94 26 5227 3664 522 Sum 4267 3367 925 188077 131621 18751 bravais-lattice index = 14 lattice parameter (alat) = 17.9335 a.u. unit-cell volume = 4158.0208 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 17.933500 celldm(2)= 1.000000 celldm(3)= 0.832455 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.832455 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.201266 ) 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4162276 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4162276 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4162276 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4162276 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4162276 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4162276 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4162276 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4162276 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4162276 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4162276 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4162276 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4162276 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4004219), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4004219), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4004219), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 188077 G-vectors FFT dimensions: ( 80, 80, 72) Smooth grid: 131621 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.19 Mb ( 922, 156) NL pseudopotentials 3.05 Mb ( 461, 434) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5227) G-vector shells 0.02 Mb ( 2454) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.78 Mb ( 922, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 2.07 Mb ( 434, 2, 156) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 129.82824, renormalised to 130.00000 Starting wfc are 148 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 4.3 secs per-process dynamical memory: 62.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.3 secs total energy = -751.35285509 Ry Harris-Foulkes estimate = -752.07558886 Ry estimated scf accuracy < 1.06649332 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 6.0 total cpu time spent up to now is 28.9 secs total energy = -750.96562395 Ry Harris-Foulkes estimate = -752.52133827 Ry estimated scf accuracy < 4.44414742 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 5.2 total cpu time spent up to now is 38.6 secs total energy = -751.78389061 Ry Harris-Foulkes estimate = -751.92910538 Ry estimated scf accuracy < 0.48845338 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-04, avg # of iterations = 3.3 total cpu time spent up to now is 45.0 secs total energy = -751.84897791 Ry Harris-Foulkes estimate = -751.85652961 Ry estimated scf accuracy < 0.02787540 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 9.7 total cpu time spent up to now is 55.3 secs total energy = -751.85276411 Ry Harris-Foulkes estimate = -751.85309726 Ry estimated scf accuracy < 0.00144227 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 6.7 total cpu time spent up to now is 65.2 secs total energy = -751.85312033 Ry Harris-Foulkes estimate = -751.85316503 Ry estimated scf accuracy < 0.00020670 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-07, avg # of iterations = 3.0 total cpu time spent up to now is 71.8 secs total energy = -751.85313969 Ry Harris-Foulkes estimate = -751.85315241 Ry estimated scf accuracy < 0.00006225 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-08, avg # of iterations = 3.0 total cpu time spent up to now is 78.3 secs total energy = -751.85314550 Ry Harris-Foulkes estimate = -751.85314695 Ry estimated scf accuracy < 0.00000530 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 84.8 secs total energy = -751.85314641 Ry Harris-Foulkes estimate = -751.85314642 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.3 total cpu time spent up to now is 93.2 secs total energy = -751.85314652 Ry Harris-Foulkes estimate = -751.85314655 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 99.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16427 PWs) bands (ev): -20.7722 -20.7722 -20.7177 -20.7177 -20.7127 -20.7127 -20.7013 -20.7013 -20.7013 -20.7013 -20.6921 -20.6921 -20.6921 -20.6921 -20.6789 -20.6789 -20.6527 -20.6527 -20.6512 -20.6512 -7.4903 -7.4903 -7.4793 -7.4793 -7.4671 -7.4671 -7.4650 -7.4650 -7.4352 -7.4352 -7.4312 -7.4312 -7.4185 -7.4185 -7.3931 -7.3931 -7.3576 -7.3576 -7.1669 -7.1669 -5.7100 -5.7100 -5.6851 -5.6851 -5.6677 -5.6677 -5.6222 -5.6222 -5.6060 -5.6060 -5.5718 -5.5718 -5.5009 -5.5009 -5.4903 -5.4903 -5.4572 -5.4572 -5.4433 -5.4433 -5.3398 -5.3398 -5.3288 -5.3288 -5.3286 -5.3286 -5.2759 -5.2759 -5.2153 -5.2153 -5.2054 -5.2054 -5.1194 -5.1194 -5.0889 -5.0889 -5.0431 -5.0431 -5.0333 -5.0333 -2.0892 -2.0892 -1.6740 -1.6740 -1.6303 -1.6303 -1.5743 -1.5743 -1.5725 -1.5725 -1.5582 -1.5582 5.1342 5.1342 5.2273 5.2273 5.4571 5.4571 5.4836 5.4836 5.4952 5.4952 5.5409 5.5409 5.7330 5.7330 5.8148 5.8148 5.8644 5.8644 6.0697 6.0697 6.1956 6.1956 6.2015 6.2015 6.3982 6.3982 6.4547 6.4547 6.4688 6.4688 6.5721 6.5721 6.6880 6.6880 6.8609 6.8609 7.3438 7.3438 7.6011 7.6011 8.0552 8.0552 8.3295 8.3295 8.3921 8.3921 8.4514 8.4514 8.6013 8.6013 8.6135 8.6135 8.6870 8.6871 8.8836 8.8836 9.2125 9.2354 9.2354 9.2399 9.2399 9.4189 9.4189 9.5284 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 1.0000 1.0000 0.9821 0.9821 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 0.4004 ( 16541 PWs) bands (ev): -20.7582 -20.7582 -20.7308 -20.7308 -20.6990 -20.6990 -20.6990 -20.6990 -20.6975 -20.6975 -20.6944 -20.6944 -20.6944 -20.6944 -20.6729 -20.6729 -20.6667 -20.6667 -20.6599 -20.6599 -7.4689 -7.4689 -7.4675 -7.4675 -7.4661 -7.4661 -7.4473 -7.4473 -7.4402 -7.4402 -7.4320 -7.4320 -7.4242 -7.4242 -7.3760 -7.3760 -7.3255 -7.3255 -7.2150 -7.2150 -5.7107 -5.7107 -5.6608 -5.6608 -5.6526 -5.6526 -5.6305 -5.6305 -5.6101 -5.6101 -5.5520 -5.5520 -5.4711 -5.4711 -5.4510 -5.4510 -5.4189 -5.4189 -5.3978 -5.3978 -5.3776 -5.3776 -5.3674 -5.3674 -5.3312 -5.3312 -5.2531 -5.2531 -5.2252 -5.2252 -5.1790 -5.1790 -5.1728 -5.1728 -5.1438 -5.1438 -5.1403 -5.1403 -5.1072 -5.1072 -1.9666 -1.9666 -1.7617 -1.7617 -1.6069 -1.6069 -1.5782 -1.5782 -1.5636 -1.5636 -1.5559 -1.5559 5.4348 5.4348 5.4840 5.4840 5.4916 5.4916 5.4992 5.4992 5.5768 5.5768 5.6230 5.6230 5.7924 5.7924 5.8141 5.8141 5.8507 5.8507 5.8779 5.8779 5.9722 5.9722 6.2199 6.2199 6.2328 6.2328 6.2387 6.2387 6.3550 6.3550 6.4209 6.4209 6.4274 6.4274 6.5623 6.5623 7.3691 7.3691 7.4211 7.4211 8.4141 8.4141 8.4147 8.4147 8.4151 8.4151 8.4615 8.4615 8.7929 8.7929 8.8948 8.8948 8.9032 8.9032 9.3694 9.3694 9.3999 9.3999 9.4320 9.4320 9.4549 9.4549 9.5090 9.5090 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 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 0.3849-0.0000 ( 16468 PWs) bands (ev): -20.7595 -20.7595 -20.7302 -20.7302 -20.7174 -20.7174 -20.7153 -20.7153 -20.7015 -20.7015 -20.6922 -20.6922 -20.6810 -20.6810 -20.6713 -20.6713 -20.6524 -20.6524 -20.6515 -20.6515 -7.4961 -7.4961 -7.4865 -7.4865 -7.4731 -7.4731 -7.4568 -7.4568 -7.4487 -7.4487 -7.4298 -7.4298 -7.4018 -7.4018 -7.3770 -7.3770 -7.3202 -7.3202 -7.2143 -7.2143 -5.7111 -5.7111 -5.6885 -5.6885 -5.6633 -5.6633 -5.6393 -5.6393 -5.5764 -5.5764 -5.5290 -5.5290 -5.5081 -5.5081 -5.4667 -5.4667 -5.4521 -5.4521 -5.4212 -5.4212 -5.3837 -5.3837 -5.3545 -5.3545 -5.2813 -5.2813 -5.2549 -5.2549 -5.2425 -5.2425 -5.2151 -5.2151 -5.1812 -5.1812 -5.1224 -5.1224 -5.0492 -5.0492 -5.0231 -5.0231 -1.9017 -1.9017 -1.8026 -1.8026 -1.6950 -1.6950 -1.6155 -1.6155 -1.5456 -1.5456 -1.4913 -1.4913 4.9576 4.9576 5.2303 5.2303 5.2808 5.2808 5.4983 5.4983 5.5655 5.5655 5.6054 5.6054 5.7044 5.7044 5.8422 5.8422 5.8942 5.8942 5.9990 5.9990 6.2496 6.2496 6.3088 6.3088 6.3476 6.3476 6.3693 6.3693 6.5336 6.5336 6.5800 6.5800 6.6102 6.6102 6.9275 6.9275 7.3138 7.3138 7.6900 7.6900 8.2440 8.2440 8.4222 8.4222 8.5645 8.5645 8.6888 8.6888 8.7304 8.7304 8.8629 8.8629 8.9688 8.9688 9.0630 9.0630 9.1432 9.1432 9.2318 9.2318 9.2412 9.2413 9.3225 9.3226 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 1.0000 1.0000 0.0738 0.0738 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 0.3849 0.4004 ( 16429 PWs) bands (ev): -20.7470 -20.7470 -20.7257 -20.7257 -20.7196 -20.7196 -20.7085 -20.7085 -20.7016 -20.7016 -20.7010 -20.7010 -20.6794 -20.6794 -20.6676 -20.6676 -20.6641 -20.6641 -20.6585 -20.6585 -7.4800 -7.4800 -7.4755 -7.4755 -7.4678 -7.4678 -7.4498 -7.4498 -7.4279 -7.4279 -7.4132 -7.4132 -7.3918 -7.3918 -7.3547 -7.3547 -7.3450 -7.3450 -7.2568 -7.2568 -5.6973 -5.6973 -5.6687 -5.6687 -5.6254 -5.6254 -5.5988 -5.5988 -5.5676 -5.5676 -5.5429 -5.5429 -5.5129 -5.5129 -5.4717 -5.4717 -5.4322 -5.4322 -5.4093 -5.4093 -5.3912 -5.3912 -5.3734 -5.3734 -5.3390 -5.3390 -5.2718 -5.2718 -5.2322 -5.2322 -5.1995 -5.1995 -5.1741 -5.1741 -5.1498 -5.1498 -5.1209 -5.1209 -5.0987 -5.0987 -1.8386 -1.8386 -1.7931 -1.7931 -1.6476 -1.6476 -1.6016 -1.6016 -1.5670 -1.5670 -1.5400 -1.5400 5.1363 5.1363 5.2478 5.2478 5.2959 5.2959 5.3936 5.3936 5.5737 5.5737 5.5987 5.5987 5.8161 5.8161 5.8293 5.8293 6.0144 6.0144 6.0821 6.0821 6.1395 6.1395 6.2495 6.2495 6.2729 6.2729 6.3326 6.3326 6.3981 6.3981 6.4338 6.4338 6.4960 6.4960 6.5693 6.5693 7.6491 7.6491 7.6570 7.6570 8.4955 8.4955 8.5225 8.5225 8.5488 8.5488 8.5808 8.5808 8.9747 8.9747 9.0239 9.0239 9.0784 9.0784 9.1325 9.1325 9.2477 9.2477 9.3748 9.3748 9.4543 9.4543 9.4735 9.4735 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 0.6158 0.6158 0.4729 0.4729 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 = 0.3333 0.5774-0.0000 ( 16470 PWs) bands (ev): -20.7394 -20.7394 -20.7394 -20.7394 -20.7364 -20.7364 -20.7173 -20.7173 -20.6948 -20.6948 -20.6948 -20.6948 -20.6732 -20.6732 -20.6732 -20.6732 -20.6519 -20.6519 -20.6519 -20.6519 -7.4955 -7.4955 -7.4840 -7.4840 -7.4711 -7.4711 -7.4682 -7.4682 -7.4521 -7.4521 -7.4356 -7.4356 -7.4095 -7.4095 -7.3281 -7.3281 -7.2843 -7.2843 -7.2760 -7.2760 -5.7064 -5.7064 -5.6845 -5.6845 -5.6640 -5.6640 -5.6608 -5.6608 -5.5758 -5.5758 -5.4874 -5.4874 -5.4701 -5.4701 -5.4629 -5.4629 -5.4470 -5.4470 -5.4101 -5.4101 -5.4085 -5.4085 -5.3648 -5.3648 -5.3006 -5.3006 -5.2574 -5.2574 -5.2431 -5.2431 -5.2349 -5.2349 -5.1954 -5.1954 -5.1485 -5.1485 -5.0335 -5.0335 -5.0215 -5.0215 -1.8909 -1.8909 -1.6973 -1.6973 -1.6874 -1.6874 -1.6818 -1.6818 -1.5432 -1.5432 -1.5291 -1.5291 5.1387 5.1387 5.2072 5.2072 5.2560 5.2560 5.3810 5.3810 5.3949 5.3949 5.6169 5.6169 5.6403 5.6403 5.7080 5.7080 5.8205 5.8205 5.8458 5.8458 6.2236 6.2236 6.2486 6.2486 6.5816 6.5816 6.6036 6.6036 6.6683 6.6683 6.6786 6.6786 6.6789 6.6789 6.8797 6.8797 7.6403 7.6403 7.7757 7.7757 8.0426 8.0426 8.0593 8.0593 8.8114 8.8114 8.8149 8.8149 8.8391 8.8391 8.9381 8.9381 8.9993 8.9993 9.1513 9.1513 9.1662 9.1662 9.2119 9.2119 9.2717 9.2717 9.3321 9.3321 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 0.7549 0.7549 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.4004 ( 16413 PWs) bands (ev): -20.7317 -20.7317 -20.7260 -20.7260 -20.7260 -20.7260 -20.7221 -20.7221 -20.7029 -20.7029 -20.7029 -20.7029 -20.6704 -20.6704 -20.6704 -20.6704 -20.6602 -20.6602 -20.6601 -20.6601 -7.4800 -7.4800 -7.4760 -7.4760 -7.4679 -7.4679 -7.4667 -7.4667 -7.4102 -7.4102 -7.3993 -7.3993 -7.3839 -7.3839 -7.3503 -7.3503 -7.3175 -7.3175 -7.3107 -7.3107 -5.6861 -5.6861 -5.6758 -5.6758 -5.6189 -5.6189 -5.5801 -5.5801 -5.5529 -5.5529 -5.5165 -5.5165 -5.4879 -5.4879 -5.4860 -5.4860 -5.4540 -5.4540 -5.4250 -5.4250 -5.4041 -5.4041 -5.3922 -5.3922 -5.3812 -5.3812 -5.2782 -5.2782 -5.2096 -5.2096 -5.1988 -5.1988 -5.1708 -5.1708 -5.1643 -5.1643 -5.1033 -5.1033 -5.1033 -5.1033 -1.8339 -1.8339 -1.7369 -1.7369 -1.6367 -1.6367 -1.6345 -1.6345 -1.5654 -1.5654 -1.5576 -1.5576 5.1639 5.1639 5.1853 5.1853 5.2193 5.2193 5.2988 5.2988 5.3538 5.3538 5.4282 5.4282 5.9024 5.9024 5.9448 5.9448 6.0527 6.0527 6.1261 6.1261 6.2455 6.2455 6.2885 6.2885 6.3553 6.3553 6.3606 6.3606 6.4059 6.4059 6.5503 6.5503 6.5606 6.5606 6.5717 6.5717 7.7713 7.7713 7.8586 7.8586 8.3519 8.3519 8.3656 8.3656 8.8274 8.8274 8.8336 8.8336 8.9970 8.9970 9.0228 9.0228 9.0537 9.0537 9.0831 9.0831 9.1603 9.1603 9.2623 9.2623 9.2897 9.2898 9.3615 9.3615 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6556 ev ! total energy = -751.85314653 Ry Harris-Foulkes estimate = -751.85314653 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -60.47890684 Ry hartree contribution = 77.73710079 Ry xc contribution = -272.15219257 Ry ewald contribution = -496.95773408 Ry smearing contrib. (-TS) = -0.00141383 Ry convergence has been achieved in 11 iterations Writing output data file Ba5As3.save init_run : 2.22s CPU 2.36s WALL ( 1 calls) electrons : 91.55s CPU 95.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.72s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 79.40s CPU 81.56s WALL ( 12 calls) sum_band : 9.96s CPU 10.65s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 2.06s CPU 2.76s WALL ( 12 calls) mix_rho : 0.11s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.29s WALL ( 150 calls) cegterg : 75.32s CPU 77.40s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.00s WALL ( 72 calls) addusdens : 0.83s CPU 1.47s WALL ( 12 calls) Called by *egterg: h_psi : 41.36s CPU 41.78s WALL ( 403 calls) s_psi : 5.66s CPU 5.69s WALL ( 403 calls) g_psi : 0.10s CPU 0.11s WALL ( 325 calls) cdiaghg : 18.05s CPU 18.33s WALL ( 391 calls) cegterg:over : 4.26s CPU 4.27s WALL ( 325 calls) cegterg:upda : 3.82s CPU 3.83s WALL ( 325 calls) cegterg:last : 1.28s CPU 1.28s WALL ( 72 calls) cdiaghg:chol : 1.18s CPU 1.19s WALL ( 391 calls) cdiaghg:inve : 0.87s CPU 0.93s WALL ( 391 calls) cdiaghg:para : 1.70s CPU 1.67s WALL ( 782 calls) Called by h_psi: h_psi:vloc : 30.76s CPU 31.09s WALL ( 403 calls) h_psi:vnl : 10.27s CPU 10.35s WALL ( 403 calls) add_vuspsi : 5.19s CPU 5.34s WALL ( 403 calls) General routines calbec : 6.81s CPU 6.75s WALL ( 475 calls) fft : 0.19s CPU 0.20s WALL ( 366 calls) ffts : 0.05s CPU 0.04s WALL ( 96 calls) fftw : 34.16s CPU 34.49s WALL ( 145096 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 11.00s CPU 10.72s WALL ( 145558 calls) PWSCF : 1m37.24s CPU 1m42.68s WALL This run was terminated on: 19:36:17 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=