Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:55:34 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 27 8 1480 1097 166 Max 35 28 9 1485 1116 171 Sum 1229 1005 293 53349 39855 6099 bravais-lattice index = 14 lattice parameter (alat) = 8.3299 a.u. unit-cell volume = 944.3496 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 8.329912 celldm(2)= 1.000000 celldm(3)= 1.633848 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 1.633848 ) 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 0.612052 ) 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 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 PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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) H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 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 0.2040174), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2040174), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2040174), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2040174), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2040174), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2040174), 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: 53349 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 39855 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 294, 44) NL pseudopotentials 0.32 Mb ( 147, 142) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1480) G-vector shells 0.01 Mb ( 733) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 294, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.19 Mb ( 142, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.96589, renormalised to 36.00000 Starting wfc are 40 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.7 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.92E-04, avg # of iterations = 1.4 total cpu time spent up to now is 5.1 secs total energy = -197.75069501 Ry Harris-Foulkes estimate = -197.91257301 Ry estimated scf accuracy < 0.28905252 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 6.3 secs total energy = -197.80245809 Ry Harris-Foulkes estimate = -197.84619271 Ry estimated scf accuracy < 0.07167851 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 4.8 total cpu time spent up to now is 7.8 secs total energy = -197.82357833 Ry Harris-Foulkes estimate = -197.82876991 Ry estimated scf accuracy < 0.01158682 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 2.8 total cpu time spent up to now is 9.1 secs total energy = -197.82627931 Ry Harris-Foulkes estimate = -197.82620030 Ry estimated scf accuracy < 0.00043540 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 5.8 total cpu time spent up to now is 10.6 secs total energy = -197.82639033 Ry Harris-Foulkes estimate = -197.82637656 Ry estimated scf accuracy < 0.00002967 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-08, avg # of iterations = 2.7 total cpu time spent up to now is 11.7 secs total energy = -197.82639841 Ry Harris-Foulkes estimate = -197.82639888 Ry estimated scf accuracy < 0.00000349 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-09, avg # of iterations = 2.7 total cpu time spent up to now is 12.9 secs total energy = -197.82639921 Ry Harris-Foulkes estimate = -197.82639928 Ry estimated scf accuracy < 0.00000055 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14.1 secs total energy = -197.82639931 Ry Harris-Foulkes estimate = -197.82639931 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -197.82639933 Ry Harris-Foulkes estimate = -197.82639933 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 3.0 total cpu time spent up to now is 16.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4949 PWs) bands (ev): -20.7118 -20.7118 -20.6662 -20.6662 -9.2178 -9.2178 -8.8572 -8.8572 -7.2963 -7.2963 -7.2090 -7.2090 -5.4097 -5.4097 -5.2872 -5.2872 -5.1661 -5.1661 -5.1384 -5.1384 2.3008 2.3008 2.6112 2.6112 2.7398 2.7398 2.9970 2.9970 3.2139 3.2139 3.2940 3.2940 4.2305 4.2305 4.8092 4.8092 8.9419 8.9419 9.5232 9.5232 10.0460 10.0460 10.1346 10.1659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2040 ( 4946 PWs) bands (ev): -20.7055 -20.7055 -20.6725 -20.6725 -9.2366 -9.2366 -8.8578 -8.8578 -7.3339 -7.3339 -7.1560 -7.1560 -5.4228 -5.4228 -5.2617 -5.2617 -5.1650 -5.1650 -5.0917 -5.0917 2.1914 2.1914 2.4452 2.4452 2.6031 2.6031 2.7262 2.7262 3.1937 3.1937 3.3083 3.3083 4.8348 4.8348 4.9091 4.9091 8.4738 8.4738 9.4282 9.4282 10.2421 10.2421 10.3260 10.3261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 4980 PWs) bands (ev): -20.7003 -20.7003 -20.6634 -20.6634 -9.2178 -9.2178 -8.9389 -8.9389 -7.3098 -7.3098 -7.1840 -7.1840 -5.4473 -5.4473 -5.2892 -5.2892 -5.1645 -5.1645 -5.0928 -5.0928 2.3633 2.3633 2.4309 2.4309 2.6360 2.6360 2.7520 2.7520 3.0478 3.0478 3.1902 3.1902 4.5613 4.5613 4.8597 4.8597 9.4121 9.4121 9.4500 9.4500 9.6916 9.6916 9.8439 9.8439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2040 ( 4950 PWs) bands (ev): -20.6952 -20.6952 -20.6685 -20.6685 -9.2399 -9.2399 -8.9429 -8.9429 -7.3219 -7.3219 -7.1419 -7.1419 -5.4274 -5.4274 -5.2534 -5.2534 -5.1784 -5.1784 -5.0874 -5.0874 2.0567 2.0567 2.3184 2.3184 2.6065 2.6065 2.8550 2.8550 2.9901 2.9901 3.0857 3.0857 4.8900 4.8900 4.9679 4.9679 9.0616 9.0616 9.7071 9.7071 10.0635 10.0635 10.1055 10.1055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 4972 PWs) bands (ev): -20.6774 -20.6774 -20.6632 -20.6632 -9.1952 -9.1952 -9.0964 -9.0964 -7.2715 -7.2715 -7.2009 -7.2009 -5.4330 -5.4330 -5.3466 -5.3466 -5.1234 -5.1234 -5.0736 -5.0736 2.1072 2.1072 2.2288 2.2288 2.5900 2.5900 2.7317 2.7317 2.7670 2.7670 3.1014 3.1014 4.7692 4.7692 4.8240 4.8240 9.7222 9.7222 9.9501 9.9501 10.0673 10.0673 10.2787 10.2787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2040 ( 4978 PWs) bands (ev): -20.6753 -20.6753 -20.6651 -20.6651 -9.2180 -9.2180 -9.1104 -9.1104 -7.2524 -7.2524 -7.1664 -7.1664 -5.3775 -5.3775 -5.2687 -5.2687 -5.1832 -5.1832 -5.1213 -5.1213 1.8884 1.8884 2.1581 2.1581 2.5690 2.5690 2.7237 2.7237 2.7625 2.7625 3.0080 3.0080 4.9166 4.9166 4.9769 4.9769 9.9355 9.9355 10.0872 10.0872 10.3297 10.3297 10.5516 10.5516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 4975 PWs) bands (ev): -20.6900 -20.6900 -20.6600 -20.6600 -9.1963 -9.1963 -8.9702 -8.9702 -7.3234 -7.3234 -7.2080 -7.2080 -5.4940 -5.4940 -5.3068 -5.3068 -5.1879 -5.1879 -5.1091 -5.1091 2.3760 2.3760 2.4302 2.4302 2.5022 2.5022 2.6128 2.6128 3.0908 3.0908 3.2080 3.2080 4.5690 4.5690 4.8745 4.8745 9.5423 9.5423 9.8022 9.8022 9.9690 9.9690 10.0607 10.0607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2040 ( 4974 PWs) bands (ev): -20.6858 -20.6858 -20.6641 -20.6641 -9.2179 -9.2179 -8.9784 -8.9784 -7.3238 -7.3238 -7.1722 -7.1722 -5.4469 -5.4469 -5.2668 -5.2668 -5.2357 -5.2357 -5.1064 -5.1064 2.1729 2.1729 2.2691 2.2691 2.4647 2.4647 2.6842 2.6842 2.9450 2.9450 3.1885 3.1885 4.8878 4.8878 4.9515 4.9515 9.6146 9.6146 9.9716 9.9716 10.1739 10.1739 10.2501 10.2501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 4960 PWs) bands (ev): -20.6696 -20.6696 -20.6581 -20.6581 -9.1391 -9.1391 -9.0530 -9.0530 -7.3164 -7.3164 -7.2623 -7.2623 -5.5061 -5.5061 -5.3745 -5.3745 -5.2308 -5.2308 -5.1523 -5.1523 2.1558 2.1558 2.2251 2.2251 2.6528 2.6528 2.8336 2.8336 2.9413 2.9413 3.0424 3.0424 4.6636 4.6636 4.7996 4.7996 9.6279 9.6279 9.7504 9.7504 10.4537 10.4537 10.8002 10.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2040 ( 4984 PWs) bands (ev): -20.6680 -20.6680 -20.6597 -20.6597 -9.1590 -9.1590 -9.0684 -9.0684 -7.2990 -7.2990 -7.2354 -7.2354 -5.4350 -5.4350 -5.3450 -5.3450 -5.2477 -5.2477 -5.2018 -5.2018 2.0576 2.0576 2.0935 2.0935 2.6176 2.6176 2.7923 2.7923 2.8820 2.8820 2.9909 2.9909 4.8431 4.8431 4.8979 4.8979 10.1442 10.1442 10.2834 10.2834 10.5445 10.5445 10.6852 10.6852 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 5002 PWs) bands (ev): -20.6557 -20.6557 -20.6513 -20.6513 -9.0287 -9.0287 -8.9911 -8.9911 -7.3939 -7.3939 -7.3717 -7.3717 -5.5922 -5.5922 -5.4993 -5.4993 -5.3399 -5.3399 -5.2673 -5.2673 2.1413 2.1413 2.2394 2.2394 2.8152 2.8152 2.8363 2.8363 2.9991 2.9991 3.1628 3.1628 4.6821 4.6821 4.8010 4.8010 9.4308 9.4308 9.5584 9.5584 11.5711 11.5711 11.7486 11.7486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2040 ( 4986 PWs) bands (ev): -20.6550 -20.6550 -20.6518 -20.6518 -9.0445 -9.0445 -9.0073 -9.0073 -7.3778 -7.3778 -7.3567 -7.3567 -5.5447 -5.5447 -5.5113 -5.5113 -5.3099 -5.3099 -5.2878 -5.2878 2.0847 2.0847 2.2425 2.2425 2.6211 2.6211 2.7239 2.7239 3.0061 3.0061 3.1683 3.1683 4.7707 4.7707 4.8273 4.8273 10.0715 10.0715 10.2256 10.2256 11.0360 11.0360 11.3279 11.3279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7115 ev ! total energy = -197.82639933 Ry Harris-Foulkes estimate = -197.82639933 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -16.54551663 Ry hartree contribution = 22.99919509 Ry xc contribution = -63.87225050 Ry ewald contribution = -140.40782730 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaHCl.save init_run : 0.50s CPU 0.57s WALL ( 1 calls) electrons : 13.37s CPU 13.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.26s CPU 0.27s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.39s CPU 10.64s WALL ( 11 calls) sum_band : 2.14s CPU 2.17s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.82s CPU 0.85s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 276 calls) cegterg : 9.69s CPU 9.81s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.55s CPU 0.56s WALL ( 132 calls) addusdens : 0.46s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 5.67s CPU 5.85s WALL ( 606 calls) s_psi : 0.41s CPU 0.48s WALL ( 606 calls) g_psi : 0.00s CPU 0.02s WALL ( 462 calls) cdiaghg : 2.69s CPU 2.70s WALL ( 582 calls) cegterg:over : 0.34s CPU 0.31s WALL ( 462 calls) cegterg:upda : 0.39s CPU 0.29s WALL ( 462 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 132 calls) cdiaghg:chol : 0.17s CPU 0.16s WALL ( 582 calls) cdiaghg:inve : 0.08s CPU 0.08s WALL ( 582 calls) cdiaghg:para : 0.16s CPU 0.16s WALL ( 1164 calls) Called by h_psi: h_psi:vloc : 4.67s CPU 4.82s WALL ( 606 calls) h_psi:vnl : 0.98s CPU 1.01s WALL ( 606 calls) add_vuspsi : 0.56s CPU 0.53s WALL ( 606 calls) General routines calbec : 0.56s CPU 0.62s WALL ( 738 calls) fft : 0.04s CPU 0.06s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 5.25s CPU 5.41s WALL ( 74932 calls) interpolate : 0.04s CPU 0.03s WALL ( 88 calls) Parallel routines fft_scatter : 2.20s CPU 2.32s WALL ( 75355 calls) PWSCF : 16.25s CPU 17.66s WALL This run was terminated on: 13:55:51 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=