Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:54:58 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 40 32 9 1864 1377 207 Max 41 33 11 1869 1391 212 Sum 1449 1185 341 67149 49847 7493 bravais-lattice index = 14 lattice parameter (alat) = 8.6247 a.u. unit-cell volume = 1044.1423 (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 = 50.0000 Ry charge density cutoff = 244.0000 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)= 8.624709 celldm(2)= 1.000000 celldm(3)= 1.627520 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 1.627520 ) 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 0.614432 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 24 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 0.2048106), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2048106), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2048106), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.2048106), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.2048106), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.2048106), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.2048106), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.2048106), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.2048106), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.2048106), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.2048106), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.2048106), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.2048106), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.2048106), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.2048106), wk = 0.0266667 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 = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0533333 k( 14) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 17) = ( -0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 18) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0533333 k( 19) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 20) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( -0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 23) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 24) = ( -0.4000000 0.4000000 0.3333333), wk = 0.0266667 Dense grid: 67149 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 49847 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 356, 44) NL pseudopotentials 0.28 Mb ( 178, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1866) G-vector shells 0.01 Mb ( 925) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 356, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 35.96585, renormalised to 36.00000 Starting wfc are 40 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 34.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.32E-04, avg # of iterations = 1.5 total cpu time spent up to now is 6.9 secs total energy = -188.09360730 Ry Harris-Foulkes estimate = -188.30635557 Ry estimated scf accuracy < 0.33907346 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-04, avg # of iterations = 3.6 total cpu time spent up to now is 9.6 secs total energy = -188.14869337 Ry Harris-Foulkes estimate = -188.24964344 Ry estimated scf accuracy < 0.17498463 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 2.4 total cpu time spent up to now is 12.0 secs total energy = -188.19742062 Ry Harris-Foulkes estimate = -188.20420493 Ry estimated scf accuracy < 0.01544767 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-05, avg # of iterations = 3.2 total cpu time spent up to now is 14.4 secs total energy = -188.20096658 Ry Harris-Foulkes estimate = -188.20082712 Ry estimated scf accuracy < 0.00032215 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-07, avg # of iterations = 7.6 total cpu time spent up to now is 18.0 secs total energy = -188.20105973 Ry Harris-Foulkes estimate = -188.20104432 Ry estimated scf accuracy < 0.00002220 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.2 secs total energy = -188.20106452 Ry Harris-Foulkes estimate = -188.20106444 Ry estimated scf accuracy < 0.00000082 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 22.7 secs total energy = -188.20106476 Ry Harris-Foulkes estimate = -188.20106482 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.0 total cpu time spent up to now is 24.9 secs total energy = -188.20106481 Ry Harris-Foulkes estimate = -188.20106482 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 3.0 total cpu time spent up to now is 27.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6211 PWs) bands (ev): -21.1487 -21.1487 -21.0723 -21.0723 -8.8436 -8.8436 -8.6566 -8.6566 -7.8125 -7.8125 -7.5866 -7.5866 -5.9357 -5.9357 -5.7700 -5.7700 -5.5489 -5.5489 -5.5185 -5.5185 2.2642 2.2642 2.9933 2.9933 3.1238 3.1238 3.3312 3.3312 3.6060 3.6060 3.7315 3.7315 3.7725 3.7725 4.1546 4.1546 8.7618 8.7618 9.1352 9.1352 9.3654 9.3654 9.4733 9.4734 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 0.2048 ( 6268 PWs) bands (ev): -21.1476 -21.1476 -21.0734 -21.0734 -8.9018 -8.9018 -8.6198 -8.6198 -7.8305 -7.8305 -7.5508 -7.5508 -5.9361 -5.9361 -5.7640 -5.7640 -5.5250 -5.5250 -5.4985 -5.4985 2.2258 2.2258 2.5468 2.5468 3.0071 3.0071 3.2830 3.2830 3.4534 3.4534 3.7398 3.7398 3.8236 3.8236 4.8414 4.8414 8.4894 8.4894 9.0866 9.0866 9.4640 9.4640 9.5633 9.5635 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 ( 6241 PWs) bands (ev): -21.1367 -21.1367 -21.0748 -21.0748 -8.8580 -8.8580 -8.7149 -8.7149 -7.8009 -7.8009 -7.5805 -7.5805 -5.9417 -5.9417 -5.7622 -5.7622 -5.5733 -5.5733 -5.5075 -5.5075 2.3932 2.3932 2.7248 2.7248 2.8667 2.8667 3.1862 3.1862 3.3965 3.3965 3.6115 3.6115 3.9659 3.9659 4.6607 4.6607 8.9310 8.9310 9.1184 9.1184 9.1614 9.1614 9.1814 9.1814 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 0.2048 ( 6249 PWs) bands (ev): -21.1358 -21.1358 -21.0757 -21.0757 -8.9154 -8.9154 -8.6879 -8.6879 -7.8062 -7.8062 -7.5452 -7.5452 -5.9296 -5.9296 -5.7513 -5.7513 -5.5462 -5.5462 -5.5137 -5.5137 2.1323 2.1323 2.5041 2.5041 3.0233 3.0233 3.1206 3.1206 3.3944 3.3944 3.5791 3.5791 4.0028 4.0028 4.8348 4.8348 9.0116 9.0116 9.0423 9.0423 9.2881 9.2881 9.7801 9.7801 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 ( 6240 PWs) bands (ev): -21.1099 -21.1099 -21.0862 -21.0862 -8.8741 -8.8741 -8.8243 -8.8243 -7.7236 -7.7236 -7.6211 -7.6211 -5.8973 -5.8973 -5.7993 -5.7993 -5.5774 -5.5774 -5.5246 -5.5246 2.3129 2.3129 2.3597 2.3597 2.8734 2.8734 3.1321 3.1321 3.1547 3.1547 3.4116 3.4116 4.3873 4.3873 4.7470 4.7470 9.1548 9.1548 9.2265 9.2265 9.3865 9.3865 9.4945 9.4945 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 0.2048 ( 6243 PWs) bands (ev): -21.1096 -21.1096 -21.0865 -21.0865 -8.9143 -8.9143 -8.8292 -8.8292 -7.7050 -7.7050 -7.5895 -7.5895 -5.8637 -5.8637 -5.7563 -5.7563 -5.5960 -5.5960 -5.5493 -5.5493 2.0151 2.0151 2.3024 2.3024 2.9295 2.9295 3.1085 3.1085 3.2134 3.2134 3.4538 3.4538 4.3566 4.3566 4.6585 4.6585 9.4263 9.4263 9.5184 9.5184 9.8937 9.8937 10.0950 10.0950 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 ( 6234 PWs) bands (ev): -21.1262 -21.1262 -21.0761 -21.0761 -8.8465 -8.8465 -8.7279 -8.7279 -7.8037 -7.8037 -7.6081 -7.6081 -5.9827 -5.9827 -5.7432 -5.7432 -5.6069 -5.6069 -5.5443 -5.5443 2.5357 2.5357 2.6508 2.6508 2.8133 2.8133 2.9912 2.9912 3.3712 3.3712 3.6177 3.6177 4.0214 4.0214 4.6304 4.6304 9.0561 9.0561 9.1562 9.1562 9.2905 9.2905 9.4378 9.4379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2048 ( 6214 PWs) bands (ev): -21.1255 -21.1255 -21.0768 -21.0768 -8.8970 -8.8970 -8.7141 -8.7141 -7.8000 -7.8000 -7.5753 -7.5753 -5.9589 -5.9589 -5.7312 -5.7312 -5.5906 -5.5906 -5.5548 -5.5548 2.2657 2.2657 2.4703 2.4703 2.8579 2.8579 3.0567 3.0567 3.3668 3.3668 3.5112 3.5112 4.1042 4.1042 4.7538 4.7538 9.3498 9.3498 9.5155 9.5155 9.5831 9.5831 9.6425 9.6425 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 ( 6239 PWs) bands (ev): -21.1033 -21.1033 -21.0841 -21.0841 -8.8189 -8.8189 -8.7724 -8.7724 -7.7655 -7.7655 -7.6788 -7.6788 -5.9809 -5.9809 -5.7757 -5.7757 -5.7003 -5.7003 -5.5660 -5.5660 2.4318 2.4318 2.5000 2.5000 2.9261 2.9261 3.0723 3.0723 3.2069 3.2069 3.4456 3.4456 4.2557 4.2557 4.4980 4.4980 9.0302 9.0302 9.2278 9.2278 9.7888 9.7888 10.0807 10.0810 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 0.2048 ( 6236 PWs) bands (ev): -21.1030 -21.1030 -21.0843 -21.0843 -8.8526 -8.8526 -8.7840 -8.7840 -7.7471 -7.7471 -7.6519 -7.6519 -5.9423 -5.9423 -5.7544 -5.7544 -5.6992 -5.6992 -5.5875 -5.5875 2.2467 2.2467 2.3281 2.3281 2.9097 2.9097 3.1348 3.1348 3.2294 3.2294 3.3935 3.3935 4.2933 4.2933 4.5253 4.5253 9.5099 9.5099 9.7062 9.7062 10.0352 10.0352 10.2946 10.2946 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 ( 6206 PWs) bands (ev): -21.0902 -21.0902 -21.0829 -21.0829 -8.7105 -8.7105 -8.6865 -8.6865 -7.8336 -7.8336 -7.7940 -7.7940 -6.0435 -6.0435 -5.9085 -5.9085 -5.7590 -5.7590 -5.6571 -5.6571 2.4584 2.4584 2.5817 2.5817 3.0156 3.0156 3.1246 3.1246 3.3144 3.3144 3.4325 3.4325 4.2460 4.2460 4.2766 4.2766 8.8544 8.8544 9.1036 9.1036 11.0634 11.0634 11.1113 11.1114 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 0.2048 ( 6227 PWs) bands (ev): -21.0901 -21.0901 -21.0830 -21.0830 -8.7345 -8.7345 -8.7084 -8.7084 -7.8143 -7.8143 -7.7748 -7.7748 -6.0128 -6.0128 -5.9130 -5.9130 -5.7314 -5.7314 -5.6633 -5.6633 2.3385 2.3385 2.5431 2.5431 2.8436 2.8436 3.0815 3.0815 3.2941 3.2941 3.4187 3.4187 4.2873 4.2873 4.3467 4.3467 9.5308 9.5308 9.7771 9.7771 10.9863 10.9863 11.0984 11.0985 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 0.2048 ( 6249 PWs) bands (ev): -21.1358 -21.1358 -21.0757 -21.0757 -8.9154 -8.9154 -8.6879 -8.6879 -7.8062 -7.8062 -7.5452 -7.5452 -5.9296 -5.9296 -5.7513 -5.7513 -5.5462 -5.5462 -5.5137 -5.5137 2.1323 2.1323 2.5041 2.5041 3.0233 3.0233 3.1206 3.1206 3.3944 3.3944 3.5791 3.5791 4.0028 4.0028 4.8348 4.8348 9.0116 9.0116 9.0423 9.0423 9.2881 9.2881 9.7801 9.7801 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 0.2048 ( 6243 PWs) bands (ev): -21.1096 -21.1096 -21.0865 -21.0865 -8.9143 -8.9143 -8.8292 -8.8292 -7.7050 -7.7050 -7.5895 -7.5895 -5.8637 -5.8637 -5.7563 -5.7563 -5.5960 -5.5960 -5.5493 -5.5493 2.0151 2.0151 2.3024 2.3024 2.9295 2.9295 3.1085 3.1085 3.2134 3.2134 3.4538 3.4538 4.3566 4.3566 4.6585 4.6585 9.4263 9.4263 9.5184 9.5184 9.8937 9.8937 10.0950 10.0950 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 ( 6234 PWs) bands (ev): -21.1262 -21.1262 -21.0761 -21.0761 -8.8465 -8.8465 -8.7279 -8.7279 -7.8037 -7.8037 -7.6081 -7.6081 -5.9827 -5.9827 -5.7432 -5.7432 -5.6069 -5.6069 -5.5443 -5.5443 2.5357 2.5357 2.6508 2.6508 2.8133 2.8133 2.9912 2.9912 3.3712 3.3712 3.6177 3.6177 4.0214 4.0214 4.6304 4.6304 9.0561 9.0561 9.1562 9.1562 9.2905 9.2905 9.4377 9.4377 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 0.2048 ( 6214 PWs) bands (ev): -21.1255 -21.1255 -21.0768 -21.0768 -8.8970 -8.8970 -8.7141 -8.7141 -7.8000 -7.8000 -7.5753 -7.5753 -5.9589 -5.9589 -5.7312 -5.7312 -5.5906 -5.5906 -5.5548 -5.5548 2.2657 2.2657 2.4703 2.4703 2.8579 2.8579 3.0567 3.0567 3.3668 3.3668 3.5112 3.5112 4.1042 4.1042 4.7538 4.7538 9.3498 9.3498 9.5155 9.5155 9.5831 9.5831 9.6425 9.6425 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 0.2048 ( 6214 PWs) bands (ev): -21.1255 -21.1255 -21.0768 -21.0768 -8.8970 -8.8970 -8.7141 -8.7141 -7.8000 -7.8000 -7.5753 -7.5753 -5.9589 -5.9589 -5.7312 -5.7312 -5.5906 -5.5906 -5.5548 -5.5548 2.2657 2.2657 2.4703 2.4703 2.8579 2.8579 3.0567 3.0567 3.3668 3.3668 3.5112 3.5112 4.1042 4.1042 4.7538 4.7538 9.3498 9.3498 9.5155 9.5155 9.5831 9.5831 9.6425 9.6425 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 = 0.4000-0.2000-0.0000 ( 6239 PWs) bands (ev): -21.1033 -21.1033 -21.0841 -21.0841 -8.8189 -8.8189 -8.7724 -8.7724 -7.7655 -7.7655 -7.6788 -7.6788 -5.9809 -5.9809 -5.7757 -5.7757 -5.7003 -5.7003 -5.5660 -5.5660 2.4318 2.4318 2.5000 2.5000 2.9261 2.9261 3.0723 3.0723 3.2069 3.2069 3.4456 3.4456 4.2557 4.2557 4.4980 4.4980 9.0302 9.0302 9.2278 9.2278 9.7888 9.7888 10.0807 10.0808 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 0.2048 ( 6236 PWs) bands (ev): -21.1030 -21.1030 -21.0843 -21.0843 -8.8526 -8.8526 -8.7840 -8.7840 -7.7471 -7.7471 -7.6519 -7.6519 -5.9423 -5.9423 -5.7544 -5.7544 -5.6992 -5.6992 -5.5875 -5.5875 2.2467 2.2467 2.3281 2.3281 2.9097 2.9097 3.1348 3.1348 3.2294 3.2294 3.3935 3.3935 4.2933 4.2933 4.5253 4.5253 9.5099 9.5099 9.7062 9.7062 10.0352 10.0352 10.2946 10.2946 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 = 0.4000-0.2000 0.2048 ( 6236 PWs) bands (ev): -21.1030 -21.1030 -21.0843 -21.0843 -8.8526 -8.8526 -8.7840 -8.7840 -7.7471 -7.7471 -7.6519 -7.6519 -5.9423 -5.9423 -5.7544 -5.7544 -5.6992 -5.6992 -5.5875 -5.5875 2.2467 2.2467 2.3281 2.3281 2.9097 2.9097 3.1348 3.1348 3.2294 3.2294 3.3935 3.3935 4.2933 4.2933 4.5253 4.5253 9.5099 9.5099 9.7062 9.7062 10.0352 10.0352 10.2946 10.2946 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 0.2000 0.2048 ( 6236 PWs) bands (ev): -21.1030 -21.1030 -21.0843 -21.0843 -8.8526 -8.8526 -8.7840 -8.7840 -7.7471 -7.7471 -7.6519 -7.6519 -5.9423 -5.9423 -5.7544 -5.7544 -5.6992 -5.6992 -5.5875 -5.5875 2.2467 2.2467 2.3281 2.3281 2.9097 2.9097 3.1348 3.1348 3.2294 3.2294 3.3935 3.3935 4.2933 4.2933 4.5253 4.5253 9.5099 9.5099 9.7062 9.7062 10.0352 10.0352 10.2946 10.2946 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 ( 6206 PWs) bands (ev): -21.0902 -21.0902 -21.0829 -21.0829 -8.7105 -8.7105 -8.6865 -8.6865 -7.8336 -7.8336 -7.7940 -7.7940 -6.0435 -6.0435 -5.9085 -5.9085 -5.7590 -5.7590 -5.6571 -5.6571 2.4584 2.4584 2.5817 2.5817 3.0156 3.0156 3.1246 3.1246 3.3144 3.3144 3.4325 3.4325 4.2460 4.2460 4.2766 4.2766 8.8544 8.8544 9.1036 9.1036 11.0634 11.0635 11.1114 11.1115 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 0.2048 ( 6227 PWs) bands (ev): -21.0901 -21.0901 -21.0830 -21.0830 -8.7345 -8.7345 -8.7084 -8.7084 -7.8143 -7.8143 -7.7748 -7.7748 -6.0128 -6.0128 -5.9130 -5.9130 -5.7314 -5.7314 -5.6633 -5.6633 2.3385 2.3385 2.5431 2.5431 2.8436 2.8436 3.0815 3.0815 3.2941 3.2941 3.4187 3.4187 4.2873 4.2873 4.3467 4.3467 9.5308 9.5308 9.7771 9.7771 10.9863 10.9863 11.0984 11.0984 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 0.2048 ( 6227 PWs) bands (ev): -21.0901 -21.0901 -21.0830 -21.0830 -8.7345 -8.7345 -8.7084 -8.7084 -7.8143 -7.8143 -7.7748 -7.7748 -6.0128 -6.0128 -5.9130 -5.9130 -5.7314 -5.7314 -5.6633 -5.6633 2.3385 2.3385 2.5431 2.5431 2.8436 2.8436 3.0815 3.0815 3.2941 3.2941 3.4187 3.4187 4.2873 4.2873 4.3467 4.3467 9.5308 9.5308 9.7771 9.7771 10.9862 10.9863 11.0984 11.0984 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 7.0994 ev ! total energy = -188.20106482 Ry Harris-Foulkes estimate = -188.20106482 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.55066688 Ry hartree contribution = 21.23008709 Ry xc contribution = -59.58094442 Ry ewald contribution = -135.29954062 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaHBr.save init_run : 0.78s CPU 0.85s WALL ( 1 calls) electrons : 24.11s CPU 24.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.56s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 20.46s CPU 20.83s WALL ( 10 calls) sum_band : 3.12s CPU 3.18s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.50s CPU 0.50s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 504 calls) cegterg : 19.38s CPU 19.67s WALL ( 240 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.57s WALL ( 240 calls) addusdens : 0.31s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 12.14s CPU 12.33s WALL ( 1087 calls) s_psi : 0.58s CPU 0.58s WALL ( 1087 calls) g_psi : 0.03s CPU 0.04s WALL ( 823 calls) cdiaghg : 4.81s CPU 4.87s WALL ( 1039 calls) cegterg:over : 0.70s CPU 0.70s WALL ( 823 calls) cegterg:upda : 0.68s CPU 0.67s WALL ( 823 calls) cegterg:last : 0.22s CPU 0.21s WALL ( 240 calls) cdiaghg:chol : 0.23s CPU 0.29s WALL ( 1039 calls) cdiaghg:inve : 0.12s CPU 0.15s WALL ( 1039 calls) cdiaghg:para : 0.29s CPU 0.28s WALL ( 2078 calls) Called by h_psi: h_psi:vloc : 10.61s CPU 10.86s WALL ( 1087 calls) h_psi:vnl : 1.45s CPU 1.42s WALL ( 1087 calls) add_vuspsi : 0.74s CPU 0.67s WALL ( 1087 calls) General routines calbec : 0.89s CPU 0.95s WALL ( 1327 calls) fft : 0.04s CPU 0.07s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 11.83s CPU 12.09s WALL ( 139420 calls) interpolate : 0.04s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 4.91s CPU 4.97s WALL ( 139804 calls) PWSCF : 27.42s CPU 28.87s WALL This run was terminated on: 13:55:26 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=