Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:17:45 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 34 9 3077 1536 227 Max 54 35 10 3084 1551 236 Sum 1941 1225 349 110969 55499 8311 bravais-lattice index = 14 lattice parameter (alat) = 8.7948 a.u. unit-cell volume = 1163.7815 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.794785 celldm(2)= 1.000000 celldm(3)= 1.710786 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.710786 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.584527 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) I 7.00 126.90450 I( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1948422), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1948422), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1948422), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1948422), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1948422), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1948422), wk = 0.1066667 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 = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 110969 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 55499 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 406, 58) NL pseudopotentials 0.51 Mb ( 203, 166) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 3084) G-vector shells 0.01 Mb ( 1477) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.44 Mb ( 406, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 166, 2, 58) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 47.96576, renormalised to 48.00000 Starting wfc are 52 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 3.9 secs per-process dynamical memory: 63.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 6.1 secs total energy = -290.44781024 Ry Harris-Foulkes estimate = -290.86822376 Ry estimated scf accuracy < 0.53184398 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 4.5 total cpu time spent up to now is 8.5 secs total energy = -290.46238507 Ry Harris-Foulkes estimate = -290.99149715 Ry estimated scf accuracy < 1.24177458 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.1 total cpu time spent up to now is 10.5 secs total energy = -290.72505049 Ry Harris-Foulkes estimate = -290.72993957 Ry estimated scf accuracy < 0.01273964 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-05, avg # of iterations = 4.6 total cpu time spent up to now is 12.9 secs total energy = -290.72943530 Ry Harris-Foulkes estimate = -290.72980205 Ry estimated scf accuracy < 0.00134085 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 7.2 total cpu time spent up to now is 15.4 secs total energy = -290.72951030 Ry Harris-Foulkes estimate = -290.72959871 Ry estimated scf accuracy < 0.00019891 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 2.6 total cpu time spent up to now is 17.2 secs total energy = -290.72955075 Ry Harris-Foulkes estimate = -290.72954973 Ry estimated scf accuracy < 0.00000527 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.1 total cpu time spent up to now is 19.4 secs total energy = -290.72955254 Ry Harris-Foulkes estimate = -290.72955476 Ry estimated scf accuracy < 0.00000527 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21.2 secs total energy = -290.72955318 Ry Harris-Foulkes estimate = -290.72955324 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 23.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6909 PWs) bands (ev): -20.6172 -20.6172 -20.4726 -20.4726 -16.3584 -16.3584 -16.3461 -16.3461 -7.2235 -7.2235 -7.0750 -7.0750 -5.8711 -5.8711 -5.4264 -5.4264 -5.3206 -5.3206 -5.0130 -5.0130 -4.9070 -4.9070 -4.8303 -4.8303 1.7100 1.7100 1.8082 1.8082 1.8253 1.8253 1.9097 1.9097 2.2166 2.2166 2.2842 2.2842 3.5407 3.5407 4.3599 4.3599 4.5818 4.5818 4.7553 4.7553 5.5758 5.5758 5.7122 5.7122 9.3473 9.3473 9.9220 9.9220 10.1251 10.1251 10.6606 10.6607 10.7976 10.7977 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 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 0.1948 ( 6938 PWs) bands (ev): -20.6167 -20.6167 -20.4731 -20.4731 -16.3584 -16.3584 -16.3461 -16.3461 -7.2049 -7.2049 -7.1089 -7.1089 -5.8856 -5.8856 -5.3773 -5.3773 -5.3174 -5.3174 -5.0165 -5.0165 -4.9919 -4.9919 -4.7413 -4.7413 1.6349 1.6349 1.8074 1.8074 1.8286 1.8286 1.9139 1.9139 2.2028 2.2028 2.2726 2.2726 3.6541 3.6541 4.3663 4.3663 4.4760 4.4760 4.7948 4.7948 5.3388 5.3388 5.6836 5.6836 9.6099 9.6099 10.3174 10.3174 10.7207 10.7207 10.7355 10.7355 10.9148 10.9148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 6928 PWs) bands (ev): -20.5930 -20.5930 -20.4753 -20.4753 -16.3793 -16.3793 -16.3681 -16.3681 -7.2495 -7.2495 -7.0695 -7.0695 -5.8960 -5.8960 -5.5596 -5.5596 -5.1124 -5.1124 -5.0350 -5.0350 -4.9222 -4.9222 -4.7636 -4.7636 1.7410 1.7410 1.8249 1.8249 1.8542 1.8542 1.9253 1.9253 2.1744 2.1744 2.2864 2.2864 3.6058 3.6058 4.1145 4.1145 4.5730 4.5730 4.6554 4.6554 5.3096 5.3096 5.5210 5.5210 9.9549 9.9549 10.1411 10.1411 10.7200 10.7200 10.8806 10.8806 11.0649 11.0650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1948 ( 6944 PWs) bands (ev): -20.5926 -20.5926 -20.4757 -20.4757 -16.3793 -16.3793 -16.3681 -16.3681 -7.2483 -7.2483 -7.0838 -7.0838 -5.9271 -5.9271 -5.4704 -5.4704 -5.1734 -5.1734 -5.0839 -5.0839 -4.8816 -4.8816 -4.7165 -4.7165 1.7335 1.7335 1.8226 1.8226 1.8502 1.8502 1.9205 1.9205 2.1634 2.1634 2.2789 2.2789 3.5572 3.5572 3.9388 3.9388 4.5897 4.5897 4.7344 4.7344 5.3160 5.3160 5.4835 5.4835 10.1903 10.1903 10.6298 10.6298 10.8343 10.8343 10.8502 10.8502 11.1531 11.1531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 6944 PWs) bands (ev): -20.5392 -20.5392 -20.4938 -20.4938 -16.4112 -16.4112 -16.4061 -16.4061 -7.2245 -7.2245 -7.1307 -7.1307 -5.8422 -5.8422 -5.6764 -5.6764 -5.1746 -5.1746 -5.1146 -5.1146 -4.7001 -4.7001 -4.6433 -4.6433 1.8718 1.8718 1.8877 1.8877 1.9250 1.9250 1.9545 1.9545 2.0489 2.0489 2.1827 2.1827 3.5842 3.5842 3.6876 3.6876 4.5692 4.5692 4.6977 4.6977 5.0671 5.0671 5.3100 5.3100 10.1917 10.1917 10.2587 10.2587 10.4269 10.4269 10.7446 10.7446 10.9792 10.9792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1948 ( 6960 PWs) bands (ev): -20.5391 -20.5391 -20.4940 -20.4940 -16.4112 -16.4112 -16.4061 -16.4061 -7.2293 -7.2293 -7.1359 -7.1359 -5.8704 -5.8704 -5.6644 -5.6644 -5.1705 -5.1705 -5.0860 -5.0860 -4.7061 -4.7061 -4.6182 -4.6182 1.8787 1.8787 1.8965 1.8965 1.9189 1.9189 1.9525 1.9525 2.0403 2.0403 2.1444 2.1444 3.4664 3.4664 3.5867 3.5867 4.5814 4.5814 4.6860 4.6860 5.1535 5.1535 5.3146 5.3146 10.3958 10.3958 10.4442 10.4442 10.9265 10.9265 11.0763 11.0763 11.2126 11.2126 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 6954 PWs) bands (ev): -20.5712 -20.5712 -20.4754 -20.4754 -16.4004 -16.4004 -16.3901 -16.3901 -7.2588 -7.2588 -7.0649 -7.0649 -5.8737 -5.8737 -5.5673 -5.5673 -5.1105 -5.1105 -5.0509 -5.0509 -4.8795 -4.8795 -4.7788 -4.7788 1.7163 1.7163 1.8523 1.8523 1.9098 1.9098 1.9752 1.9752 2.0837 2.0837 2.3535 2.3535 3.5855 3.5855 3.9567 3.9567 4.3716 4.3716 4.7455 4.7455 5.1218 5.1218 5.4620 5.4620 10.2155 10.2155 10.3926 10.3926 10.5992 10.5992 10.8260 10.8260 10.9906 10.9906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1948 ( 6924 PWs) bands (ev): -20.5709 -20.5709 -20.4757 -20.4757 -16.4003 -16.4003 -16.3901 -16.3901 -7.2625 -7.2625 -7.0732 -7.0732 -5.9088 -5.9088 -5.4913 -5.4913 -5.1611 -5.1611 -5.0662 -5.0662 -4.8796 -4.8796 -4.7177 -4.7177 1.7320 1.7320 1.8433 1.8433 1.8963 1.8963 1.9607 1.9607 2.0647 2.0647 2.3458 2.3458 3.5488 3.5488 3.8764 3.8764 4.2853 4.2853 4.7773 4.7773 5.1809 5.1809 5.4134 5.4134 10.7466 10.7466 10.7984 10.7984 10.9650 10.9650 11.1470 11.1471 11.2212 11.2214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 6958 PWs) bands (ev): -20.5240 -20.5240 -20.4870 -20.4870 -16.4327 -16.4327 -16.4278 -16.4278 -7.2266 -7.2266 -7.1056 -7.1056 -5.7654 -5.7654 -5.6101 -5.6101 -5.2368 -5.2368 -5.0723 -5.0723 -4.7841 -4.7841 -4.7481 -4.7481 1.7508 1.7508 1.9050 1.9050 1.9395 1.9395 1.9923 1.9923 2.1363 2.1363 2.3254 2.3254 3.4439 3.4439 3.6260 3.6260 4.3643 4.3643 4.8492 4.8492 4.9498 4.9498 5.2537 5.2537 10.3446 10.3446 10.4083 10.4083 10.4631 10.4631 10.7779 10.7779 11.2566 11.2566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1948 ( 6963 PWs) bands (ev): -20.5238 -20.5238 -20.4871 -20.4871 -16.4327 -16.4327 -16.4278 -16.4278 -7.2326 -7.2326 -7.1095 -7.1095 -5.8003 -5.8003 -5.6071 -5.6071 -5.2005 -5.2005 -5.0757 -5.0757 -4.7833 -4.7833 -4.7106 -4.7106 1.7054 1.7054 1.8476 1.8476 1.9364 1.9364 1.9881 1.9881 2.1423 2.1423 2.3259 2.3259 3.4694 3.4694 3.6341 3.6341 4.3188 4.3188 4.7690 4.7690 4.9555 4.9555 5.2100 5.2100 10.6145 10.6145 10.8102 10.8102 11.0956 11.0956 11.1715 11.1715 11.4763 11.4763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 6924 PWs) bands (ev): -20.4945 -20.4945 -20.4802 -20.4802 -16.4666 -16.4666 -16.4641 -16.4641 -7.1893 -7.1893 -7.1071 -7.1071 -5.5509 -5.5509 -5.4654 -5.4654 -5.2313 -5.2313 -5.1440 -5.1440 -4.9987 -4.9987 -4.9439 -4.9439 1.7444 1.7444 1.8161 1.8161 2.0660 2.0660 2.1105 2.1105 2.2753 2.2753 2.3756 2.3756 3.3184 3.3184 3.4617 3.4617 4.2877 4.2877 4.6616 4.6616 4.9039 4.9039 5.0939 5.0939 10.3317 10.3317 10.4237 10.4237 10.8240 10.8240 11.4368 11.4368 12.0235 12.0235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1948 ( 6962 PWs) bands (ev): -20.4944 -20.4944 -20.4803 -20.4803 -16.4666 -16.4666 -16.4641 -16.4641 -7.1950 -7.1950 -7.1107 -7.1107 -5.6187 -5.6187 -5.4876 -5.4876 -5.1924 -5.1924 -5.1205 -5.1205 -4.9810 -4.9810 -4.8889 -4.8889 1.6634 1.6634 1.7496 1.7496 2.0623 2.0623 2.1132 2.1132 2.2756 2.2756 2.3762 2.3762 3.3785 3.3785 3.4862 3.4862 4.2676 4.2676 4.6020 4.6020 4.8666 4.8666 5.0467 5.0467 10.8159 10.8159 11.0331 11.0331 11.3223 11.3223 11.3798 11.3798 12.0508 12.0509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9878 ev ! total energy = -290.72955322 Ry Harris-Foulkes estimate = -290.72955322 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.13830490 Ry hartree contribution = 76.26961615 Ry xc contribution = -91.70869907 Ry ewald contribution = -171.15216541 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaIF.save init_run : 1.17s CPU 1.28s WALL ( 1 calls) electrons : 18.96s CPU 21.23s WALL ( 1 calls) Called by init_run: wfcinit : 0.40s CPU 0.44s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 14.86s CPU 15.07s WALL ( 9 calls) sum_band : 2.94s CPU 2.97s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 1.13s CPU 1.18s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 228 calls) cegterg : 13.89s CPU 14.05s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.50s WALL ( 108 calls) addusdens : 0.85s CPU 0.86s WALL ( 9 calls) Called by *egterg: h_psi : 8.08s CPU 8.16s WALL ( 546 calls) s_psi : 0.68s CPU 0.70s WALL ( 546 calls) g_psi : 0.04s CPU 0.03s WALL ( 426 calls) cdiaghg : 3.73s CPU 3.69s WALL ( 534 calls) cegterg:over : 0.60s CPU 0.61s WALL ( 426 calls) cegterg:upda : 0.50s CPU 0.56s WALL ( 426 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 108 calls) cdiaghg:chol : 0.22s CPU 0.22s WALL ( 534 calls) cdiaghg:inve : 0.17s CPU 0.14s WALL ( 534 calls) cdiaghg:para : 0.22s CPU 0.23s WALL ( 1068 calls) Called by h_psi: h_psi:vloc : 6.54s CPU 6.63s WALL ( 546 calls) h_psi:vnl : 1.50s CPU 1.50s WALL ( 546 calls) add_vuspsi : 0.79s CPU 0.77s WALL ( 546 calls) General routines calbec : 0.94s CPU 0.95s WALL ( 654 calls) fft : 0.14s CPU 0.11s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 7.10s CPU 7.24s WALL ( 83872 calls) interpolate : 0.05s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 3.05s CPU 2.98s WALL ( 84242 calls) PWSCF : 23.14s CPU 29.66s WALL This run was terminated on: 11:18:15 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=