Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:36 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 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 143 100 26 6791 3962 560 Max 144 101 27 6794 3985 567 Sum 5161 3607 967 244523 142997 20305 bravais-lattice index = 14 lattice parameter (alat) = 16.8507 a.u. unit-cell volume = 3393.1769 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 16.850687 celldm(2)= 1.000000 celldm(3)= 0.818885 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 0.818885 ) 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 1.221172 ) PseudoPot. # 1 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 1.00) H 1.00 1.00790 H( 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 ) ( -0.4094426 ) 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 ) ( 0.4094426 ) 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 ) ( -0.4094426 ) 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 ) ( -0.4094426 ) 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 ) ( 0.4094426 ) 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 ) ( 0.4094426 ) 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 ) ( 0.4094426 ) 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 ) ( -0.4094426 ) 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 ) ( 0.4094426 ) 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 ) ( 0.4094426 ) 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 ) ( -0.4094426 ) 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 ) ( -0.4094426 ) 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 0.4070574), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4070574), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4070574), 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: 244523 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 142997 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.50 Mb ( 1038, 158) NL pseudopotentials 3.39 Mb ( 519, 428) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6794) G-vector shells 0.02 Mb ( 3147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.01 Mb ( 1038, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 2.06 Mb ( 428, 2, 158) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.92262, renormalised to 132.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 80.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.98E-04, avg # of iterations = 4.5 total cpu time spent up to now is 23.0 secs total energy = -828.25259386 Ry Harris-Foulkes estimate = -828.72231625 Ry estimated scf accuracy < 0.81875713 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 8.0 total cpu time spent up to now is 34.0 secs total energy = -828.38452285 Ry Harris-Foulkes estimate = -828.68393382 Ry estimated scf accuracy < 0.56046252 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 4.5 total cpu time spent up to now is 42.1 secs total energy = -828.52047787 Ry Harris-Foulkes estimate = -828.54271063 Ry estimated scf accuracy < 0.04842238 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-05, avg # of iterations = 9.3 total cpu time spent up to now is 53.0 secs total energy = -828.53233219 Ry Harris-Foulkes estimate = -828.53534535 Ry estimated scf accuracy < 0.00839650 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-06, avg # of iterations = 5.3 total cpu time spent up to now is 61.6 secs total energy = -828.53388216 Ry Harris-Foulkes estimate = -828.53392316 Ry estimated scf accuracy < 0.00029199 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 3.7 total cpu time spent up to now is 69.5 secs total energy = -828.53396427 Ry Harris-Foulkes estimate = -828.53396474 Ry estimated scf accuracy < 0.00000577 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-09, avg # of iterations = 3.5 total cpu time spent up to now is 78.3 secs total energy = -828.53396636 Ry Harris-Foulkes estimate = -828.53396644 Ry estimated scf accuracy < 0.00000059 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 86.6 secs total energy = -828.53396655 Ry Harris-Foulkes estimate = -828.53396655 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 2.2 total cpu time spent up to now is 94.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17981 PWs) bands (ev): -28.0188 -28.0188 -27.9988 -27.9988 -27.9918 -27.9918 -27.9918 -27.9918 -27.9870 -27.9870 -27.9870 -27.9870 -27.9683 -27.9683 -27.9588 -27.9588 -27.9325 -27.9325 -27.9319 -27.9319 -10.8942 -10.8942 -10.8881 -10.8881 -10.8759 -10.8759 -10.8720 -10.8720 -10.8584 -10.8584 -10.8506 -10.8506 -10.8478 -10.8478 -10.8357 -10.8357 -10.7825 -10.7825 -10.6773 -10.6773 -9.8737 -9.8737 -9.8454 -9.8454 -9.8081 -9.8081 -9.7902 -9.7902 -9.7866 -9.7866 -9.7617 -9.7617 -9.7617 -9.7617 -9.7456 -9.7456 -9.7349 -9.7349 -9.7287 -9.7287 -9.6628 -9.6628 -9.6623 -9.6623 -9.6389 -9.6389 -9.6300 -9.6300 -9.6035 -9.6035 -9.5702 -9.5702 -9.5372 -9.5372 -9.5228 -9.5228 -9.4879 -9.4879 -9.4843 -9.4843 -2.4780 -2.4780 -1.9168 -1.9168 -1.9141 -1.9141 -1.8776 -1.8776 -1.8017 -1.8017 -1.7891 -1.7891 3.5924 3.5924 4.1893 4.1893 4.3729 4.3729 4.7292 4.7292 4.9667 4.9667 5.0258 5.0258 5.2373 5.2373 5.3314 5.3314 5.5102 5.5102 5.5739 5.5739 5.6842 5.6842 5.9504 5.9504 6.0782 6.0782 6.1361 6.1361 6.1818 6.1818 6.3916 6.3916 6.4175 6.4175 6.4345 6.4345 6.5450 6.5450 7.6212 7.6212 8.4570 8.4570 8.5212 8.5212 8.6241 8.6241 8.8337 8.8337 8.8612 8.8612 8.9512 8.9512 9.2509 9.2509 9.2572 9.2572 9.7946 9.7946 9.8349 9.8349 9.8552 9.8552 9.9805 9.9805 9.9988 9.9988 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 0.0000 0.0000 k = 0.0000 0.0000 0.4071 ( 17862 PWs) bands (ev): -28.0133 -28.0133 -28.0033 -28.0033 -27.9906 -27.9906 -27.9906 -27.9906 -27.9882 -27.9882 -27.9882 -27.9882 -27.9593 -27.9593 -27.9528 -27.9528 -27.9410 -27.9410 -27.9396 -27.9396 -10.8776 -10.8776 -10.8763 -10.8763 -10.8737 -10.8737 -10.8633 -10.8633 -10.8608 -10.8608 -10.8540 -10.8540 -10.8434 -10.8433 -10.7973 -10.7973 -10.7885 -10.7885 -10.7097 -10.7097 -9.8596 -9.8596 -9.8259 -9.8259 -9.8065 -9.8065 -9.8041 -9.8041 -9.7894 -9.7894 -9.7643 -9.7643 -9.7288 -9.7288 -9.7260 -9.7260 -9.7096 -9.7096 -9.6995 -9.6995 -9.6840 -9.6840 -9.6707 -9.6707 -9.6603 -9.6603 -9.6056 -9.6056 -9.6051 -9.6051 -9.5649 -9.5649 -9.5622 -9.5622 -9.5510 -9.5510 -9.5506 -9.5506 -9.5311 -9.5311 -2.3281 -2.3281 -2.0286 -2.0286 -1.8813 -1.8813 -1.8764 -1.8764 -1.8232 -1.8232 -1.8132 -1.8132 3.7047 3.7047 3.9930 3.9930 4.7268 4.7268 4.8837 4.8837 4.9098 4.9098 5.0881 5.0881 5.1014 5.1014 5.1563 5.1563 5.5364 5.5364 5.6749 5.6749 5.8302 5.8302 5.8399 5.8399 5.8711 5.8711 5.9466 5.9466 6.2225 6.2225 6.3879 6.3879 6.4521 6.4521 6.4848 6.4848 6.5375 6.5375 6.6028 6.6028 8.8642 8.8642 8.8865 8.8865 8.9487 8.9487 8.9514 8.9514 9.0549 9.0549 9.0881 9.0881 9.2685 9.2685 9.8123 9.8123 9.8444 9.8444 9.9974 9.9974 10.0244 10.0244 10.0844 10.0844 10.0857 10.0857 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 17862 PWs) bands (ev): -28.0135 -28.0135 -27.9987 -27.9987 -27.9982 -27.9982 -27.9918 -27.9918 -27.9904 -27.9904 -27.9870 -27.9870 -27.9642 -27.9642 -27.9584 -27.9584 -27.9324 -27.9324 -27.9320 -27.9320 -10.8981 -10.8981 -10.8900 -10.8900 -10.8811 -10.8811 -10.8705 -10.8705 -10.8672 -10.8672 -10.8553 -10.8553 -10.8411 -10.8411 -10.8130 -10.8130 -10.7624 -10.7624 -10.7034 -10.7034 -9.8679 -9.8679 -9.8478 -9.8478 -9.8237 -9.8237 -9.8093 -9.8093 -9.7810 -9.7810 -9.7632 -9.7632 -9.7465 -9.7465 -9.7323 -9.7323 -9.7236 -9.7236 -9.7028 -9.7028 -9.6847 -9.6847 -9.6630 -9.6630 -9.6229 -9.6229 -9.6159 -9.6159 -9.6094 -9.6094 -9.5768 -9.5768 -9.5616 -9.5616 -9.5381 -9.5381 -9.4896 -9.4896 -9.4801 -9.4801 -2.3135 -2.3135 -2.0286 -2.0286 -2.0136 -2.0136 -1.8682 -1.8682 -1.7968 -1.7968 -1.7601 -1.7601 3.4107 3.4107 4.1929 4.1929 4.3836 4.3836 4.7994 4.7994 5.1072 5.1072 5.1796 5.1796 5.2575 5.2575 5.3966 5.3966 5.5677 5.5677 5.6019 5.6019 5.7560 5.7560 5.8033 5.8033 5.9877 5.9877 6.0651 6.0651 6.1147 6.1147 6.1903 6.1903 6.3550 6.3550 6.5786 6.5786 6.6216 6.6216 7.1248 7.1248 8.5619 8.5619 8.8455 8.8455 8.9632 8.9632 9.0706 9.0706 9.0930 9.0930 9.2271 9.2271 9.3253 9.3253 9.5721 9.5721 9.6825 9.6825 9.7030 9.7030 9.7606 9.7606 9.9042 9.9043 9.9145 9.9146 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 0.0000 0.0000 k = 0.0000 0.3849 0.4071 ( 17887 PWs) bands (ev): -28.0092 -28.0092 -28.0019 -28.0019 -27.9950 -27.9950 -27.9910 -27.9910 -27.9901 -27.9901 -27.9895 -27.9895 -27.9570 -27.9570 -27.9527 -27.9527 -27.9407 -27.9407 -27.9396 -27.9396 -10.8855 -10.8855 -10.8828 -10.8828 -10.8782 -10.8782 -10.8665 -10.8665 -10.8500 -10.8500 -10.8375 -10.8375 -10.8236 -10.8236 -10.8052 -10.8052 -10.7817 -10.7817 -10.7328 -10.7328 -9.8530 -9.8530 -9.8318 -9.8318 -9.8075 -9.8075 -9.7887 -9.7887 -9.7715 -9.7715 -9.7622 -9.7622 -9.7488 -9.7488 -9.7277 -9.7277 -9.7159 -9.7159 -9.7021 -9.7021 -9.6898 -9.6898 -9.6745 -9.6745 -9.6552 -9.6552 -9.6147 -9.6147 -9.5939 -9.5939 -9.5816 -9.5816 -9.5631 -9.5631 -9.5524 -9.5524 -9.5381 -9.5381 -9.5304 -9.5304 -2.1935 -2.1935 -2.0270 -2.0270 -1.9552 -1.9552 -1.8772 -1.8772 -1.8643 -1.8643 -1.8297 -1.8297 3.5202 3.5202 3.8964 3.8964 4.5430 4.5430 4.7382 4.7382 4.9304 4.9304 5.1026 5.1026 5.4480 5.4480 5.5593 5.5593 5.6779 5.6779 5.7673 5.7673 5.8121 5.8121 5.8659 5.8659 5.9485 5.9485 6.0572 6.0572 6.1445 6.1445 6.2669 6.2669 6.3097 6.3097 6.4381 6.4381 6.5102 6.5102 6.5759 6.5759 8.8757 8.8757 8.8896 8.8896 9.0458 9.0458 9.1246 9.1246 9.3517 9.3517 9.4828 9.4828 9.5216 9.5216 9.5960 9.5960 9.7207 9.7208 9.8049 9.8049 9.9292 9.9292 9.9420 9.9421 10.0276 10.0276 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 17862 PWs) bands (ev): -28.0085 -28.0085 -27.9993 -27.9993 -27.9993 -27.9993 -27.9987 -27.9987 -27.9879 -27.9879 -27.9879 -27.9879 -27.9603 -27.9603 -27.9603 -27.9603 -27.9322 -27.9322 -27.9322 -27.9322 -10.8982 -10.8982 -10.8879 -10.8879 -10.8816 -10.8816 -10.8759 -10.8759 -10.8700 -10.8700 -10.8586 -10.8586 -10.8447 -10.8447 -10.7886 -10.7886 -10.7390 -10.7390 -10.7372 -10.7372 -9.8639 -9.8639 -9.8438 -9.8438 -9.8284 -9.8284 -9.8233 -9.8233 -9.7964 -9.7964 -9.7421 -9.7421 -9.7358 -9.7358 -9.7343 -9.7343 -9.7086 -9.7086 -9.7012 -9.7012 -9.6869 -9.6869 -9.6535 -9.6535 -9.6256 -9.6256 -9.6141 -9.6141 -9.6095 -9.6095 -9.5943 -9.5943 -9.5648 -9.5648 -9.5522 -9.5522 -9.4837 -9.4837 -9.4796 -9.4796 -2.1170 -2.1170 -2.1146 -2.1146 -2.0716 -2.0716 -1.9626 -1.9626 -1.7601 -1.7601 -1.7576 -1.7576 3.3349 3.3349 4.1933 4.1933 4.7383 4.7383 4.7596 4.7596 4.9733 4.9733 4.9772 4.9772 5.2255 5.2255 5.3290 5.3290 5.4132 5.4132 5.6152 5.6152 5.8207 5.8207 5.8694 5.8694 6.0843 6.0843 6.0943 6.0943 6.1713 6.1713 6.2008 6.2008 6.4801 6.4801 6.7580 6.7580 6.7661 6.7661 6.7743 6.7743 8.4105 8.4105 8.4198 8.4199 9.2332 9.2332 9.2460 9.2461 9.3039 9.3039 9.3685 9.3685 9.5291 9.5292 9.6492 9.6492 9.6634 9.6634 9.7183 9.7183 9.7724 9.7724 9.8072 9.8073 10.0749 10.0750 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 0.0000 0.0000 k = 0.3333 0.5774 0.4071 ( 17883 PWs) bands (ev): -28.0061 -28.0061 -28.0011 -28.0011 -27.9955 -27.9955 -27.9955 -27.9955 -27.9899 -27.9899 -27.9899 -27.9899 -27.9543 -27.9543 -27.9543 -27.9543 -27.9401 -27.9401 -27.9401 -27.9401 -10.8867 -10.8867 -10.8835 -10.8835 -10.8780 -10.8780 -10.8761 -10.8761 -10.8391 -10.8391 -10.8273 -10.8273 -10.8241 -10.8241 -10.8034 -10.8034 -10.7632 -10.7632 -10.7621 -10.7621 -9.8499 -9.8499 -9.8356 -9.8356 -9.8024 -9.8024 -9.7847 -9.7847 -9.7748 -9.7748 -9.7556 -9.7556 -9.7345 -9.7345 -9.7321 -9.7321 -9.7132 -9.7132 -9.7115 -9.7115 -9.6953 -9.6953 -9.6840 -9.6840 -9.6656 -9.6656 -9.6103 -9.6103 -9.5930 -9.5930 -9.5785 -9.5785 -9.5641 -9.5641 -9.5564 -9.5564 -9.5343 -9.5343 -9.5291 -9.5291 -2.0359 -2.0359 -2.0223 -2.0223 -2.0208 -2.0208 -1.9803 -1.9803 -1.8432 -1.8432 -1.8422 -1.8422 3.4390 3.4390 3.8450 3.8450 4.7698 4.7698 4.7896 4.7896 4.7971 4.7971 4.8195 4.8195 5.3953 5.3953 5.5763 5.5763 5.7484 5.7484 5.7992 5.7992 5.9770 5.9770 6.0146 6.0146 6.0425 6.0425 6.1551 6.1551 6.1845 6.1845 6.1862 6.1862 6.3020 6.3020 6.4421 6.4421 6.4541 6.4541 6.6189 6.6189 8.7067 8.7067 8.7126 8.7126 9.3249 9.3249 9.3308 9.3308 9.4536 9.4536 9.4574 9.4574 9.4811 9.4811 9.5668 9.5668 9.6939 9.6939 9.7329 9.7329 9.7565 9.7566 9.8161 9.8161 9.9447 9.9447 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 0.0000 0.0000 the Fermi energy is 8.0261 ev ! total energy = -828.53396656 Ry Harris-Foulkes estimate = -828.53396656 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -151.50142527 Ry hartree contribution = 116.81430296 Ry xc contribution = -254.65382185 Ry ewald contribution = -539.19302241 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Sr5As3H.save init_run : 3.31s CPU 3.50s WALL ( 1 calls) electrons : 86.23s CPU 88.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.70s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 74.52s CPU 75.93s WALL ( 10 calls) sum_band : 9.81s CPU 10.27s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.75s CPU 2.41s WALL ( 10 calls) mix_rho : 0.09s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.28s WALL ( 126 calls) cegterg : 70.24s CPU 71.60s WALL ( 60 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.81s WALL ( 60 calls) addusdens : 1.14s CPU 1.54s WALL ( 10 calls) Called by *egterg: h_psi : 40.48s CPU 40.82s WALL ( 373 calls) s_psi : 5.11s CPU 5.16s WALL ( 373 calls) g_psi : 0.15s CPU 0.11s WALL ( 307 calls) cdiaghg : 16.09s CPU 16.34s WALL ( 361 calls) cegterg:over : 4.10s CPU 4.03s WALL ( 307 calls) cegterg:upda : 3.63s CPU 3.65s WALL ( 307 calls) cegterg:last : 1.18s CPU 1.18s WALL ( 60 calls) cdiaghg:chol : 0.97s CPU 1.05s WALL ( 361 calls) cdiaghg:inve : 0.87s CPU 0.85s WALL ( 361 calls) cdiaghg:para : 1.39s CPU 1.44s WALL ( 722 calls) Called by h_psi: h_psi:vloc : 30.96s CPU 31.20s WALL ( 373 calls) h_psi:vnl : 9.26s CPU 9.34s WALL ( 373 calls) add_vuspsi : 4.76s CPU 4.83s WALL ( 373 calls) General routines calbec : 6.04s CPU 6.05s WALL ( 433 calls) fft : 0.43s CPU 0.46s WALL ( 304 calls) ffts : 0.05s CPU 0.04s WALL ( 80 calls) fftw : 34.40s CPU 34.59s WALL ( 124200 calls) interpolate : 0.10s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 9.44s CPU 9.55s WALL ( 124584 calls) PWSCF : 1m33.16s CPU 1m37.48s WALL This run was terminated on: 19:36:14 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=