Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 12 9 2 1199 787 112 Max 14 10 3 1220 814 143 Sum 871 661 199 87373 57527 9113 bravais-lattice index = 14 lattice parameter (alat) = 7.6534 a.u. unit-cell volume = 1622.9089 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 7.653390 celldm(2)= 1.000000 celldm(3)= 4.180247 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 4.180247 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.239220 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 In 13.00 114.81800 In( 1.00) Se 6.00 78.96000 Se( 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 ) ( -2.0901235 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0901235 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 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 ) ( -2.0901235 ) 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 ) ( -2.0901235 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0901235 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.0901235 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 2.0901235 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0901235 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 2.0901235 ) 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 ) ( 2.0901235 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0901235 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.0901235 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0797401), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0797401), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0797401), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0797401), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0797401), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 87373 G-vectors FFT dimensions: ( 36, 36, 160) Smooth grid: 57527 G-vectors FFT dimensions: ( 32, 32, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 212, 92) NL pseudopotentials 0.31 Mb ( 106, 192) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1220) G-vector shells 0.00 Mb ( 616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 212, 368) Each subspace H/S matrix 0.06 Mb ( 61, 61) Each matrix 0.54 Mb ( 192, 2, 92) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 75.98798, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 27.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 3.5 total cpu time spent up to now is 12.4 secs total energy = -644.04079126 Ry Harris-Foulkes estimate = -644.19332793 Ry estimated scf accuracy < 0.25331198 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-04, avg # of iterations = 3.4 total cpu time spent up to now is 16.0 secs total energy = -644.06848557 Ry Harris-Foulkes estimate = -644.16458967 Ry estimated scf accuracy < 0.17163015 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-04, avg # of iterations = 2.6 total cpu time spent up to now is 19.0 secs total energy = -644.11155059 Ry Harris-Foulkes estimate = -644.13361291 Ry estimated scf accuracy < 0.05139322 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-05, avg # of iterations = 2.3 total cpu time spent up to now is 21.9 secs total energy = -644.12231794 Ry Harris-Foulkes estimate = -644.12276200 Ry estimated scf accuracy < 0.00147448 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 4.9 total cpu time spent up to now is 25.7 secs total energy = -644.12264145 Ry Harris-Foulkes estimate = -644.12264559 Ry estimated scf accuracy < 0.00004535 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-08, avg # of iterations = 2.2 total cpu time spent up to now is 28.7 secs total energy = -644.12265150 Ry Harris-Foulkes estimate = -644.12265110 Ry estimated scf accuracy < 0.00000161 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.9 total cpu time spent up to now is 32.5 secs total energy = -644.12265207 Ry Harris-Foulkes estimate = -644.12265204 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.2 total cpu time spent up to now is 35.8 secs total energy = -644.12265212 Ry Harris-Foulkes estimate = -644.12265213 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.7 total cpu time spent up to now is 39.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7175 PWs) bands (ev): -9.0631 -9.0631 -9.0599 -9.0599 -9.0499 -9.0499 -9.0497 -9.0497 -9.0456 -9.0456 -9.0455 -9.0455 -9.0192 -9.0192 -9.0154 -9.0154 -8.3857 -8.3857 -8.3707 -8.3707 -8.3656 -8.3656 -8.3552 -8.3552 -8.2199 -8.2199 -8.2161 -8.2161 -8.2028 -8.2028 -8.1985 -8.1985 -8.1263 -8.1263 -8.1259 -8.1259 -8.0585 -8.0585 -8.0581 -8.0581 -7.5795 -7.5795 -7.4603 -7.4603 -7.4036 -7.4036 -7.2807 -7.2807 0.7018 0.7018 1.0480 1.0480 2.1759 2.1759 2.8778 2.8778 4.0203 4.0203 4.0588 4.0588 4.1192 4.1192 4.1616 4.1616 4.3063 4.3063 4.3660 4.3660 4.4072 4.4072 4.4685 4.4685 5.1459 5.1459 6.1217 6.1217 6.4345 6.4345 6.8992 6.8992 7.6934 7.6934 8.0474 8.0474 10.0810 10.0810 10.2173 10.2173 10.4069 10.4069 10.5602 10.5603 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 0.0340 0.0340 0.0000 0.0000 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 0.0797 ( 7199 PWs) bands (ev): -9.0624 -9.0624 -9.0608 -9.0608 -9.0498 -9.0498 -9.0498 -9.0498 -9.0456 -9.0456 -9.0455 -9.0455 -9.0182 -9.0182 -9.0163 -9.0163 -8.3831 -8.3831 -8.3767 -8.3767 -8.3608 -8.3608 -8.3566 -8.3566 -8.2191 -8.2191 -8.2173 -8.2173 -8.2015 -8.2015 -8.1994 -8.1994 -8.1262 -8.1262 -8.1260 -8.1260 -8.0584 -8.0584 -8.0582 -8.0582 -7.5606 -7.5606 -7.5099 -7.5099 -7.3530 -7.3530 -7.3005 -7.3005 0.7701 0.7701 0.9372 0.9372 2.3612 2.3612 2.7029 2.7029 4.0293 4.0293 4.0495 4.0495 4.1298 4.1298 4.1518 4.1518 4.3162 4.3162 4.3425 4.3425 4.4311 4.4311 4.4582 4.4582 5.3441 5.3441 5.7768 5.7768 6.6659 6.6659 6.8452 6.8452 7.7799 7.7799 7.9578 7.9578 10.1091 10.1091 10.1757 10.1757 10.4378 10.4378 10.5123 10.5123 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 7147 PWs) bands (ev): -9.2084 -9.2084 -9.2076 -9.2076 -9.1340 -9.1340 -9.1330 -9.1330 -8.9937 -8.9937 -8.9935 -8.9935 -8.9289 -8.9289 -8.9284 -8.9284 -8.5441 -8.5441 -8.5419 -8.5419 -8.2989 -8.2989 -8.2977 -8.2977 -8.1792 -8.1792 -8.1789 -8.1789 -8.1346 -8.1346 -8.1337 -8.1337 -8.1006 -8.1006 -8.1005 -8.1005 -8.0434 -8.0434 -8.0430 -8.0430 -7.2234 -7.2234 -7.1399 -7.1399 -7.0532 -7.0532 -6.9640 -6.9640 0.7473 0.7473 0.7976 0.7976 1.7159 1.7159 1.8526 1.8526 2.5105 2.5105 2.8218 2.8218 3.0086 3.0086 3.6611 3.6611 3.7190 3.7190 3.7793 3.7793 3.8839 3.8839 3.8998 3.8998 5.8633 5.8633 6.3186 6.3186 7.7254 7.7254 7.9708 7.9708 8.3333 8.3333 8.6407 8.6407 9.9199 9.9199 10.1386 10.1386 10.2064 10.2064 10.5223 10.5223 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 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.0797 ( 7176 PWs) bands (ev): -9.2082 -9.2082 -9.2078 -9.2078 -9.1338 -9.1338 -9.1332 -9.1332 -8.9936 -8.9936 -8.9935 -8.9935 -8.9288 -8.9288 -8.9286 -8.9286 -8.5435 -8.5435 -8.5424 -8.5424 -8.2986 -8.2986 -8.2980 -8.2980 -8.1792 -8.1792 -8.1790 -8.1790 -8.1344 -8.1344 -8.1340 -8.1340 -8.1006 -8.1006 -8.1005 -8.1005 -8.0433 -8.0433 -8.0431 -8.0431 -7.2088 -7.2088 -7.1707 -7.1707 -7.0210 -7.0210 -6.9801 -6.9801 0.7604 0.7604 0.7856 0.7856 1.7459 1.7459 1.8141 1.8141 2.5453 2.5453 2.6606 2.6606 3.2778 3.2778 3.5900 3.5900 3.7069 3.7069 3.7651 3.7651 3.8465 3.8465 3.8721 3.8721 5.9880 5.9880 6.2125 6.2125 7.7890 7.7890 7.9095 7.9095 8.4018 8.4018 8.5516 8.5516 9.9803 9.9803 10.1111 10.1111 10.2554 10.2554 10.4379 10.4379 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 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 7212 PWs) bands (ev): -9.2926 -9.2926 -9.2913 -9.2913 -9.2548 -9.2548 -9.2533 -9.2533 -8.9643 -8.9643 -8.9640 -8.9640 -8.9411 -8.9411 -8.9408 -8.9408 -8.4661 -8.4661 -8.4642 -8.4642 -8.3700 -8.3700 -8.3681 -8.3681 -8.1622 -8.1622 -8.1616 -8.1616 -8.1066 -8.1066 -8.1063 -8.1063 -8.0759 -8.0759 -8.0757 -8.0757 -7.9982 -7.9982 -7.9981 -7.9981 -6.4992 -6.4992 -6.4404 -6.4404 -6.4132 -6.4132 -6.3517 -6.3517 -0.4853 -0.4853 -0.3748 -0.3748 -0.0667 -0.0667 0.0492 0.0492 2.5760 2.5760 3.0071 3.0071 3.1139 3.1139 3.1581 3.1581 3.1799 3.1799 3.3088 3.3088 3.3675 3.3675 3.9389 3.9389 5.2557 5.2557 5.6590 5.6590 7.5491 7.5491 7.6277 7.6277 7.8845 7.8845 8.0107 8.0107 9.4608 9.4608 9.8585 9.8585 10.3928 10.3928 10.6554 10.6554 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0797 ( 7194 PWs) bands (ev): -9.2923 -9.2923 -9.2917 -9.2917 -9.2544 -9.2544 -9.2537 -9.2537 -8.9643 -8.9643 -8.9641 -8.9641 -8.9410 -8.9410 -8.9409 -8.9409 -8.4656 -8.4656 -8.4646 -8.4646 -8.3695 -8.3695 -8.3685 -8.3685 -8.1621 -8.1621 -8.1618 -8.1618 -8.1066 -8.1066 -8.1064 -8.1064 -8.0758 -8.0758 -8.0757 -8.0757 -7.9982 -7.9982 -7.9981 -7.9981 -6.4900 -6.4900 -6.4652 -6.4652 -6.3877 -6.3877 -6.3616 -6.3616 -0.4627 -0.4627 -0.4090 -0.4090 -0.0312 -0.0312 0.0252 0.0252 2.6586 2.6586 2.8769 2.8769 3.0566 3.0566 3.0951 3.0951 3.2298 3.2298 3.2781 3.2781 3.6065 3.6065 3.8472 3.8472 5.3463 5.3463 5.5463 5.5463 7.6324 7.6324 7.6989 7.6989 7.8265 7.8265 7.9209 7.9209 9.5480 9.5480 9.7433 9.7433 10.4895 10.4895 10.6224 10.6224 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 7186 PWs) bands (ev): -9.3157 -9.3157 -9.3053 -9.3053 -9.1820 -9.1820 -9.1709 -9.1709 -8.9816 -8.9816 -8.9794 -8.9794 -8.9401 -8.9401 -8.9278 -8.9278 -8.5613 -8.5613 -8.5205 -8.5205 -8.3174 -8.3174 -8.2976 -8.2976 -8.1723 -8.1723 -8.1633 -8.1633 -8.1143 -8.1143 -8.1069 -8.1069 -8.0874 -8.0874 -8.0822 -8.0822 -8.0127 -8.0127 -8.0058 -8.0058 -6.6652 -6.6652 -6.5963 -6.5963 -6.5469 -6.5469 -6.4780 -6.4780 -0.0390 -0.0390 0.0879 0.0879 0.4512 0.4512 0.5912 0.5912 2.4301 2.4301 2.5549 2.5549 2.6681 2.6681 2.6991 2.6991 2.8478 2.8478 3.1731 3.1731 3.2502 3.2502 4.0268 4.0268 5.6591 5.6591 5.9134 5.9134 8.5325 8.5325 8.7806 8.7806 9.1537 9.1537 9.3100 9.3100 9.6374 9.6374 10.0866 10.0866 10.4738 10.4738 10.6375 10.6377 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.0797 ( 7188 PWs) bands (ev): -9.3157 -9.3157 -9.3054 -9.3054 -9.1820 -9.1820 -9.1709 -9.1709 -8.9816 -8.9816 -8.9794 -8.9794 -8.9401 -8.9401 -8.9278 -8.9278 -8.5613 -8.5613 -8.5205 -8.5205 -8.3174 -8.3174 -8.2976 -8.2976 -8.1723 -8.1723 -8.1633 -8.1633 -8.1143 -8.1143 -8.1069 -8.1069 -8.0874 -8.0874 -8.0822 -8.0822 -8.0127 -8.0127 -8.0058 -8.0058 -6.6575 -6.6575 -6.6171 -6.6171 -6.5241 -6.5241 -6.4878 -6.4878 -0.0158 -0.0158 0.0514 0.0514 0.4892 0.4892 0.5669 0.5669 2.4810 2.4810 2.5636 2.5636 2.6430 2.6430 2.7554 2.7554 2.8157 2.8157 2.8811 2.8811 3.6001 3.6001 3.9087 3.9087 5.7149 5.7149 5.8457 5.8457 8.5837 8.5837 8.7426 8.7426 9.2078 9.2078 9.2868 9.2868 9.7019 9.7019 9.9180 9.9180 10.5335 10.5335 10.5965 10.5965 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 7186 PWs) bands (ev): -9.3645 -9.3645 -9.3557 -9.3557 -9.2077 -9.2077 -9.1989 -9.1989 -8.9790 -8.9790 -8.9726 -8.9726 -8.9459 -8.9459 -8.9265 -8.9265 -8.5570 -8.5570 -8.5074 -8.5074 -8.3253 -8.3253 -8.3053 -8.3053 -8.1584 -8.1584 -8.1562 -8.1562 -8.1137 -8.1137 -8.0984 -8.0984 -8.0778 -8.0778 -8.0733 -8.0733 -7.9927 -7.9927 -7.9899 -7.9899 -6.2374 -6.2374 -6.1844 -6.1844 -6.1666 -6.1666 -6.1203 -6.1203 -0.6559 -0.6559 -0.5720 -0.5720 -0.2535 -0.2535 -0.1582 -0.1582 1.8423 1.8423 1.9946 1.9946 2.0535 2.0535 2.2262 2.2262 3.2228 3.2228 3.6045 3.6045 3.7353 3.7353 4.0209 4.0209 5.0674 5.0674 5.4369 5.4369 8.3802 8.3802 8.7950 8.7950 8.8333 8.8333 8.8807 8.8807 10.1391 10.1391 10.3284 10.3284 10.4006 10.4006 10.4542 10.4542 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.0797 ( 7215 PWs) bands (ev): -9.3645 -9.3645 -9.3557 -9.3557 -9.2077 -9.2077 -9.1989 -9.1989 -8.9790 -8.9790 -8.9726 -8.9726 -8.9459 -8.9459 -8.9265 -8.9265 -8.5570 -8.5570 -8.5074 -8.5074 -8.3253 -8.3253 -8.3053 -8.3053 -8.1583 -8.1583 -8.1562 -8.1562 -8.1137 -8.1137 -8.0984 -8.0984 -8.0778 -8.0778 -8.0734 -8.0734 -7.9927 -7.9927 -7.9899 -7.9899 -6.2360 -6.2360 -6.1918 -6.1918 -6.1586 -6.1586 -6.1224 -6.1224 -0.6493 -0.6493 -0.5816 -0.5816 -0.2442 -0.2442 -0.1648 -0.1648 1.8645 1.8645 1.9281 1.9281 2.1244 2.1244 2.1999 2.1999 3.2886 3.2886 3.4594 3.4594 3.8461 3.8461 3.9699 3.9699 5.1654 5.1654 5.3569 5.3569 8.4633 8.4633 8.7001 8.7001 8.8519 8.8519 8.8660 8.8660 10.0596 10.0596 10.1340 10.1340 10.4351 10.4351 10.6045 10.6045 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 0.0000 0.0000 0.0000 0.0000 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 6.3890 ev ! total energy = -644.12265213 Ry Harris-Foulkes estimate = -644.12265213 Ry estimated scf accuracy < 2.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -276.38161250 Ry hartree contribution = 186.48631124 Ry xc contribution = -210.86475460 Ry ewald contribution = -343.36258671 Ry smearing contrib. (-TS) = -0.00000955 Ry convergence has been achieved in 9 iterations Writing output data file InSe.save init_run : 1.27s CPU 1.34s WALL ( 1 calls) electrons : 32.11s CPU 32.63s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.08s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.80s CPU 28.21s WALL ( 10 calls) sum_band : 3.73s CPU 3.79s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.53s CPU 0.53s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 210 calls) cegterg : 27.27s CPU 27.63s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.51s WALL ( 100 calls) addusdens : 0.19s CPU 0.20s WALL ( 10 calls) Called by *egterg: h_psi : 15.56s CPU 15.90s WALL ( 408 calls) s_psi : 1.52s CPU 1.49s WALL ( 408 calls) g_psi : 0.02s CPU 0.02s WALL ( 298 calls) cdiaghg : 8.17s CPU 8.22s WALL ( 388 calls) cegterg:over : 1.17s CPU 1.16s WALL ( 298 calls) cegterg:upda : 0.60s CPU 0.61s WALL ( 298 calls) cegterg:last : 0.26s CPU 0.30s WALL ( 100 calls) cdiaghg:chol : 0.34s CPU 0.34s WALL ( 388 calls) cdiaghg:inve : 0.23s CPU 0.26s WALL ( 388 calls) cdiaghg:para : 0.63s CPU 0.57s WALL ( 776 calls) Called by h_psi: h_psi:vloc : 13.66s CPU 13.94s WALL ( 408 calls) h_psi:vnl : 1.88s CPU 1.94s WALL ( 408 calls) add_vuspsi : 0.94s CPU 0.95s WALL ( 408 calls) General routines calbec : 1.29s CPU 1.34s WALL ( 508 calls) fft : 0.10s CPU 0.11s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 15.71s CPU 15.99s WALL ( 117080 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 12.64s CPU 13.01s WALL ( 117464 calls) PWSCF : 36.66s CPU 41.68s WALL This run was terminated on: 5:34:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=