Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 6: 7 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 29 24 7 1295 957 149 Max 30 25 8 1306 975 156 Sum 1069 889 253 46841 34847 5431 bravais-lattice index = 14 lattice parameter (alat) = 8.3715 a.u. unit-cell volume = 829.2260 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 8.371486 celldm(2)= 1.000000 celldm(3)= 1.632054 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 1.632054 ) 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 0.612725 ) 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) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2042416), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2042416), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2042416), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2042416), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2042416), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2042416), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2042416), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2042416), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2042416), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2042416), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 46841 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 34847 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 278, 38) NL pseudopotentials 0.23 Mb ( 139, 110) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1306) G-vector shells 0.00 Mb ( 622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 278, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.13 Mb ( 110, 2, 38) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 29.96589, renormalised to 30.00000 Starting wfc are 34 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.8 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 4.5 secs total energy = -164.05447017 Ry Harris-Foulkes estimate = -164.26587447 Ry estimated scf accuracy < 0.36114137 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.5 total cpu time spent up to now is 6.0 secs total energy = -164.12093449 Ry Harris-Foulkes estimate = -164.17281413 Ry estimated scf accuracy < 0.08352258 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 3.3 total cpu time spent up to now is 7.5 secs total energy = -164.14648844 Ry Harris-Foulkes estimate = -164.15277440 Ry estimated scf accuracy < 0.01412479 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 3.6 total cpu time spent up to now is 9.0 secs total energy = -164.14951114 Ry Harris-Foulkes estimate = -164.14938724 Ry estimated scf accuracy < 0.00034859 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 5.4 total cpu time spent up to now is 10.7 secs total energy = -164.14959535 Ry Harris-Foulkes estimate = -164.14958330 Ry estimated scf accuracy < 0.00002411 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-08, avg # of iterations = 2.6 total cpu time spent up to now is 12.0 secs total energy = -164.14960076 Ry Harris-Foulkes estimate = -164.14960119 Ry estimated scf accuracy < 0.00000203 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13.4 secs total energy = -164.14960123 Ry Harris-Foulkes estimate = -164.14960134 Ry estimated scf accuracy < 0.00000062 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14.7 secs total energy = -164.14960131 Ry Harris-Foulkes estimate = -164.14960131 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 15.8 secs total energy = -164.14960132 Ry Harris-Foulkes estimate = -164.14960132 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-11, avg # of iterations = 3.0 total cpu time spent up to now is 17.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -20.6703 -20.6703 -20.5751 -20.5751 -9.4702 -9.4702 -7.2396 -7.2396 -7.0672 -7.0672 -5.3986 -5.3986 -5.0720 -5.0720 -5.0223 -5.0223 -4.9460 -4.9460 2.0324 2.0324 2.4840 2.4840 2.5631 2.5631 2.9818 2.9818 4.2266 4.2266 6.5008 6.5008 9.2974 9.2974 9.5108 9.5108 9.5606 9.5606 9.6266 9.6266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2042 ( 4350 PWs) bands (ev): -20.6634 -20.6634 -20.5823 -20.5823 -9.4594 -9.4594 -7.2995 -7.2995 -7.0225 -7.0225 -5.4417 -5.4417 -5.0706 -5.0706 -4.9675 -4.9675 -4.9470 -4.9470 1.7588 1.7588 2.4660 2.4660 2.5504 2.5504 3.5270 3.5270 4.0848 4.0848 6.5215 6.5215 9.2061 9.2061 9.2369 9.2369 9.3109 9.3109 10.0241 10.0241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4363 PWs) bands (ev): -20.6554 -20.6554 -20.5717 -20.5717 -9.4505 -9.4505 -7.2921 -7.2921 -7.1015 -7.1015 -5.4532 -5.4532 -5.1936 -5.1936 -5.0294 -5.0294 -4.9779 -4.9779 2.1435 2.1435 2.2288 2.2288 2.5015 2.5015 3.5144 3.5144 4.2236 4.2236 5.8789 5.8789 9.5973 9.5973 9.6632 9.6632 9.8754 9.8754 10.0711 10.0712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2042 ( 4344 PWs) bands (ev): -20.6494 -20.6494 -20.5779 -20.5779 -9.4448 -9.4448 -7.3195 -7.3195 -7.0808 -7.0808 -5.4670 -5.4670 -5.1692 -5.1692 -5.0495 -5.0495 -4.9688 -4.9688 1.9589 1.9589 2.3319 2.3319 2.4912 2.4912 3.8075 3.8075 4.1596 4.1596 5.8385 5.8385 9.3168 9.3168 9.6852 9.6852 9.7205 9.7205 10.2208 10.2208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4360 PWs) bands (ev): -20.6223 -20.6223 -20.5680 -20.5680 -9.4162 -9.4162 -7.3676 -7.3676 -7.1896 -7.1896 -5.5332 -5.5332 -5.3557 -5.3557 -5.1766 -5.1766 -5.0071 -5.0071 1.9987 1.9987 2.2823 2.2823 2.4496 2.4496 4.1289 4.1289 4.4432 4.4432 5.1084 5.1084 9.8046 9.8046 9.9796 9.9796 10.1755 10.1755 10.8220 10.8220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2042 ( 4362 PWs) bands (ev): -20.6185 -20.6185 -20.5718 -20.5718 -9.4158 -9.4158 -7.3651 -7.3651 -7.1973 -7.1973 -5.5339 -5.5339 -5.3624 -5.3624 -5.1393 -5.1393 -5.0302 -5.0302 2.0043 2.0043 2.2626 2.2626 2.4532 2.4532 4.2896 4.2896 4.4285 4.4285 5.0475 5.0475 9.3268 9.3268 9.9304 9.9304 10.1309 10.1309 10.2006 10.2006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4354 PWs) bands (ev): -20.6011 -20.6011 -20.5708 -20.5708 -9.4022 -9.4022 -7.3871 -7.3871 -7.2456 -7.2456 -5.5537 -5.5537 -5.4180 -5.4180 -5.2847 -5.2847 -5.0210 -5.0210 1.9492 1.9492 2.2892 2.2892 2.4213 2.4213 4.2623 4.2623 4.7538 4.7538 4.8066 4.8066 9.8671 9.8671 10.1264 10.1264 10.2515 10.2515 11.4270 11.4270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2042 ( 4370 PWs) bands (ev): -20.5994 -20.5994 -20.5724 -20.5724 -9.4050 -9.4050 -7.3617 -7.3617 -7.2736 -7.2736 -5.5423 -5.5423 -5.4471 -5.4471 -5.2040 -5.2040 -5.0780 -5.0780 1.9763 1.9763 2.2813 2.2813 2.4432 2.4432 4.4069 4.4069 4.6674 4.6674 4.7857 4.7857 8.8366 8.8366 9.9284 9.9284 10.3517 10.3517 10.7632 10.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4375 PWs) bands (ev): -20.6313 -20.6313 -20.5682 -20.5682 -9.4239 -9.4239 -7.3514 -7.3514 -7.1641 -7.1641 -5.5140 -5.5140 -5.3229 -5.3229 -5.0996 -5.0996 -5.0407 -5.0407 2.0650 2.0650 2.2741 2.2741 2.4432 2.4432 4.0424 4.0424 4.3402 4.3402 5.2572 5.2572 9.6700 9.6700 10.0069 10.0069 10.1658 10.1658 10.2597 10.2597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2042 ( 4374 PWs) bands (ev): -20.6270 -20.6270 -20.5727 -20.5727 -9.4243 -9.4243 -7.3405 -7.3405 -7.1736 -7.1736 -5.4996 -5.4996 -5.3001 -5.3001 -5.1508 -5.1508 -5.0343 -5.0343 2.1467 2.1467 2.2494 2.2494 2.4264 2.4264 4.0513 4.0513 4.4230 4.4230 5.2333 5.2333 9.1991 9.1991 9.4837 9.4837 10.0074 10.0074 10.3405 10.3405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4383 PWs) bands (ev): -20.6014 -20.6014 -20.5704 -20.5704 -9.4015 -9.4015 -7.3826 -7.3826 -7.2417 -7.2417 -5.5455 -5.5455 -5.4150 -5.4150 -5.2500 -5.2500 -5.0968 -5.0968 2.0378 2.0378 2.3105 2.3105 2.3767 2.3767 4.4218 4.4218 4.6175 4.6175 4.8398 4.8398 9.6061 9.6061 10.0605 10.0605 10.2519 10.2519 10.7970 10.7970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2042 ( 4378 PWs) bands (ev): -20.5994 -20.5994 -20.5724 -20.5724 -9.4010 -9.4010 -7.3770 -7.3770 -7.2592 -7.2592 -5.5809 -5.5809 -5.4040 -5.4040 -5.2214 -5.2214 -5.0772 -5.0772 2.0371 2.0371 2.2914 2.2914 2.3686 2.3686 4.5305 4.5305 4.6070 4.6070 4.8118 4.8118 9.3172 9.3172 9.5913 9.5913 10.1455 10.1455 10.8527 10.8527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4395 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3945 -9.3945 -7.3785 -7.3785 -7.2715 -7.2715 -5.5589 -5.5589 -5.3767 -5.3767 -5.2936 -5.2936 -5.2154 -5.2154 2.1808 2.1808 2.2137 2.2137 2.3717 2.3717 4.6089 4.6089 4.6562 4.6562 4.7893 4.7893 9.5906 9.5906 9.6151 9.6151 10.2403 10.2403 11.3416 11.3416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2042 ( 4383 PWs) bands (ev): -20.5813 -20.5813 -20.5813 -20.5813 -9.3912 -9.3912 -7.3873 -7.3873 -7.2855 -7.2855 -5.6317 -5.6317 -5.3599 -5.3599 -5.3051 -5.3051 -5.1024 -5.1024 2.1379 2.1379 2.1876 2.1876 2.3518 2.3518 4.6370 4.6370 4.6751 4.6751 4.8254 4.8254 9.5008 9.5008 9.5083 9.5083 10.4560 10.4560 11.0874 11.0874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2042 ( 4344 PWs) bands (ev): -20.6495 -20.6495 -20.5778 -20.5778 -9.4463 -9.4463 -7.3112 -7.3112 -7.0841 -7.0841 -5.4563 -5.4563 -5.1447 -5.1447 -5.0608 -5.0608 -5.0026 -5.0026 2.0004 2.0004 2.3347 2.3347 2.5069 2.5069 3.7177 3.7177 4.2033 4.2033 5.8567 5.8567 9.1784 9.1784 9.5423 9.5423 9.5770 9.5770 9.9882 9.9882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2042 ( 4362 PWs) bands (ev): -20.6188 -20.6188 -20.5715 -20.5715 -9.4209 -9.4209 -7.3259 -7.3259 -7.2208 -7.2208 -5.4845 -5.4845 -5.3412 -5.3412 -5.2030 -5.2030 -5.0659 -5.0659 2.1186 2.1186 2.2849 2.2849 2.4698 2.4698 4.0504 4.0504 4.5254 4.5254 5.0899 5.0899 8.8685 8.8685 9.5655 9.5655 9.7933 9.7933 10.6377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.2042 ( 4378 PWs) bands (ev): -20.5995 -20.5995 -20.5723 -20.5723 -9.4028 -9.4028 -7.3599 -7.3599 -7.2710 -7.2710 -5.5678 -5.5678 -5.3907 -5.3907 -5.2474 -5.2474 -5.0869 -5.0869 2.0755 2.0755 2.2978 2.2978 2.3696 2.3696 4.4291 4.4291 4.6619 4.6619 4.8229 4.8229 9.0802 9.0802 9.7521 9.7521 10.0590 10.0590 10.5865 10.5865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4352 ev ! total energy = -164.14960132 Ry Harris-Foulkes estimate = -164.14960132 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.77879591 Ry hartree contribution = 18.35909427 Ry xc contribution = -53.67715820 Ry ewald contribution = -115.05274148 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Ba2H3Cl.save init_run : 0.54s CPU 0.61s WALL ( 1 calls) electrons : 14.08s CPU 14.39s WALL ( 1 calls) Called by init_run: wfcinit : 0.30s CPU 0.32s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11.25s CPU 11.48s WALL ( 10 calls) sum_band : 2.16s CPU 2.19s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.03s WALL ( 11 calls) newd : 0.68s CPU 0.68s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 357 calls) cegterg : 10.63s CPU 10.75s WALL ( 170 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.54s WALL ( 170 calls) addusdens : 0.38s CPU 0.37s WALL ( 10 calls) Called by *egterg: h_psi : 6.37s CPU 6.76s WALL ( 785 calls) s_psi : 0.32s CPU 0.38s WALL ( 785 calls) g_psi : 0.01s CPU 0.02s WALL ( 598 calls) cdiaghg : 3.31s CPU 2.93s WALL ( 768 calls) cegterg:over : 0.34s CPU 0.30s WALL ( 598 calls) cegterg:upda : 0.23s CPU 0.28s WALL ( 598 calls) cegterg:last : 0.07s CPU 0.09s WALL ( 170 calls) cdiaghg:chol : 0.19s CPU 0.17s WALL ( 768 calls) cdiaghg:inve : 0.09s CPU 0.08s WALL ( 768 calls) cdiaghg:para : 0.14s CPU 0.17s WALL ( 1536 calls) Called by h_psi: h_psi:vloc : 5.46s CPU 5.89s WALL ( 785 calls) h_psi:vnl : 0.90s CPU 0.86s WALL ( 785 calls) add_vuspsi : 0.47s CPU 0.44s WALL ( 785 calls) General routines calbec : 0.54s CPU 0.53s WALL ( 955 calls) fft : 0.05s CPU 0.06s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 6.05s CPU 6.58s WALL ( 84940 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 2.25s CPU 2.49s WALL ( 85349 calls) PWSCF : 17.12s CPU 18.48s WALL This run was terminated on: 14: 6:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=