Program PWSCF v.5.1.1 starts on 23Jul2015 at 16: 5:31 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 71 20 2150 1501 224 Max 92 72 21 2151 1512 227 Sum 2917 2285 657 68823 48147 7209 bravais-lattice index = 14 lattice parameter (alat) = 13.7576 a.u. unit-cell volume = 1519.9208 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.757583 celldm(2)= 1.000000 celldm(3)= 0.583706 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 0.583706 ) 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 1.713190 ) PseudoPot. # 1 for Ba read from file: /home/autes/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 Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -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 = 6 inv. 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 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3426380), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6852759), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3426380), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6852759), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3426380), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6852759), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 68823 G-vectors FFT dimensions: ( 64, 64, 36) Smooth grid: 48147 G-vectors FFT dimensions: ( 54, 54, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 386, 68) NL pseudopotentials 0.45 Mb ( 193, 154) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2151) G-vector shells 0.01 Mb ( 1024) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 386, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.32 Mb ( 154, 2, 68) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 55.96547, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 55.2 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 3.3 total cpu time spent up to now is 13.1 secs total energy = -251.11657549 Ry Harris-Foulkes estimate = -251.18161305 Ry estimated scf accuracy < 0.19626244 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 1.9 total cpu time spent up to now is 16.2 secs total energy = -251.12966886 Ry Harris-Foulkes estimate = -251.13604510 Ry estimated scf accuracy < 0.03781452 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 7.4 total cpu time spent up to now is 20.2 secs total energy = -251.12992273 Ry Harris-Foulkes estimate = -251.13145898 Ry estimated scf accuracy < 0.01116086 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 5.1 total cpu time spent up to now is 24.0 secs total energy = -251.13088441 Ry Harris-Foulkes estimate = -251.13086010 Ry estimated scf accuracy < 0.00033189 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.93E-07, avg # of iterations = 9.8 total cpu time spent up to now is 30.1 secs total energy = -251.13097638 Ry Harris-Foulkes estimate = -251.13095902 Ry estimated scf accuracy < 0.00005634 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 2.1 total cpu time spent up to now is 33.3 secs total energy = -251.13098302 Ry Harris-Foulkes estimate = -251.13098158 Ry estimated scf accuracy < 0.00000731 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.1 total cpu time spent up to now is 36.7 secs total energy = -251.13098430 Ry Harris-Foulkes estimate = -251.13098449 Ry estimated scf accuracy < 0.00000122 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.8 total cpu time spent up to now is 40.5 secs total energy = -251.13098459 Ry Harris-Foulkes estimate = -251.13098462 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 2.0 total cpu time spent up to now is 44.0 secs total energy = -251.13098464 Ry Harris-Foulkes estimate = -251.13098463 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-11, avg # of iterations = 2.3 total cpu time spent up to now is 47.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6015 PWs) bands (ev): -20.1936 -20.1936 -20.1858 -20.1858 -8.0703 -8.0703 -7.7455 -7.7455 -7.1270 -7.1270 -6.8191 -6.8191 -6.2286 -6.2286 -5.5141 -5.5141 -4.9092 -4.9092 -4.7187 -4.7187 -4.3740 -4.3740 -4.1301 -4.1301 -3.5686 -3.5686 -3.4655 -3.4655 2.1263 2.1263 2.1985 2.1985 3.3917 3.3917 3.5001 3.5001 3.6500 3.6500 3.9642 3.9642 3.9925 3.9925 4.9357 4.9357 5.8059 5.8059 5.8151 5.8151 5.9017 5.9017 6.0124 6.0124 6.8528 6.8528 6.9517 6.9517 8.0190 8.0190 8.1198 8.1198 9.2726 9.2726 9.3979 9.3979 9.4698 9.4698 10.4602 10.4603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3426 ( 6012 PWs) bands (ev): -20.1834 -20.1834 -20.1762 -20.1762 -8.0250 -8.0250 -7.6667 -7.6667 -7.0595 -7.0595 -6.8219 -6.8219 -6.0628 -6.0628 -5.5660 -5.5660 -4.8974 -4.8974 -4.8724 -4.8724 -4.5686 -4.5686 -4.3101 -4.3101 -3.6420 -3.6420 -3.4295 -3.4295 2.0266 2.0266 2.0656 2.0656 2.6401 2.6401 3.3384 3.3384 3.7780 3.7780 3.8499 3.8499 3.9413 3.9413 5.4437 5.4437 5.6085 5.6085 5.6834 5.6834 5.7383 5.7383 6.1203 6.1203 6.6094 6.6094 6.7332 6.7332 7.9606 7.9606 8.5056 8.5056 9.5255 9.5255 9.6322 9.6322 10.0257 10.0257 10.8259 10.8259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6853 ( 6036 PWs) bands (ev): -20.1668 -20.1668 -20.1607 -20.1607 -7.9625 -7.9625 -7.5274 -7.5274 -6.9638 -6.9638 -6.8122 -6.8122 -5.6617 -5.6617 -5.5456 -5.5456 -5.1092 -5.1092 -4.9548 -4.9548 -4.8169 -4.8169 -4.7326 -4.7326 -3.7770 -3.7770 -3.4920 -3.4920 1.8475 1.8475 1.8655 1.8655 2.0644 2.0644 3.2482 3.2482 3.5943 3.5943 3.6965 3.6965 4.6150 4.6150 4.8062 4.8062 5.1934 5.1934 5.3368 5.3368 5.4667 5.4667 6.3312 6.3312 6.4158 6.4158 6.5024 6.5024 8.9178 8.9178 9.2320 9.2320 9.9405 9.9405 10.0392 10.0392 10.7733 10.7733 10.9638 10.9644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 6013 PWs) bands (ev): -20.1916 -20.1916 -20.1877 -20.1877 -8.0634 -8.0621 -7.9277 -7.9226 -6.9718 -6.9436 -6.8149 -6.8098 -6.0049 -5.9688 -5.6350 -5.5601 -4.8836 -4.8776 -4.7243 -4.7099 -4.5393 -4.4662 -4.3973 -4.3894 -3.4489 -3.4400 -3.4082 -3.4028 2.2952 2.2968 2.3636 2.3687 2.9463 2.9859 3.1014 3.1752 3.9230 3.9469 4.1210 4.1713 4.3140 4.3810 5.0245 5.0759 5.3352 5.3626 5.4183 5.4772 5.8156 5.8747 6.0033 6.0521 6.6692 6.6898 6.8130 6.8179 8.4626 8.4821 8.4843 8.5582 8.7326 8.7436 8.9422 8.9911 9.9200 9.9218 10.3390 10.3514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3426 ( 6019 PWs) bands (ev): -20.1816 -20.1816 -20.1780 -20.1780 -7.9910 -7.9893 -7.8317 -7.8289 -6.9655 -6.9307 -6.8240 -6.8068 -5.9285 -5.8977 -5.6321 -5.5395 -4.9532 -4.9025 -4.8640 -4.8510 -4.6477 -4.5931 -4.4144 -4.4033 -3.5830 -3.5590 -3.4715 -3.4429 2.0738 2.0893 2.2236 2.2448 2.6230 2.6662 2.8891 2.9356 3.7641 3.8305 3.9337 4.0408 4.3889 4.4248 5.1379 5.2025 5.3948 5.4522 5.4846 5.5456 5.5939 5.6485 5.7360 5.7566 6.6097 6.6498 6.7539 6.7925 8.5715 8.6171 8.7701 8.8124 9.2827 9.3203 9.4145 9.4443 10.2708 10.2785 10.7348 10.7403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6853 ( 6018 PWs) bands (ev): -20.1652 -20.1652 -20.1622 -20.1622 -7.8764 -7.8689 -7.6603 -7.6560 -6.9642 -6.9338 -6.8521 -6.8332 -5.7518 -5.7235 -5.5880 -5.4826 -5.0640 -5.0192 -4.8939 -4.8353 -4.7878 -4.7680 -4.7103 -4.6392 -3.7872 -3.7670 -3.6050 -3.5923 1.8189 1.8267 1.9476 1.9596 2.2316 2.2692 2.7787 2.8294 3.5751 3.6470 3.7498 3.8447 4.6009 4.6265 4.8503 4.9479 5.0988 5.1701 5.3328 5.4174 5.5379 5.5986 5.7519 5.7792 6.3637 6.4533 6.5835 6.6184 9.0904 9.1285 9.1378 9.1748 9.3932 9.4582 9.6268 9.6974 10.9618 10.9692 11.4243 11.4411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 5985 PWs) bands (ev): -20.1906 -20.1906 -20.1886 -20.1886 -8.0903 -8.0901 -8.0311 -8.0266 -6.8394 -6.8026 -6.7512 -6.7308 -5.8462 -5.8360 -5.6422 -5.5641 -4.8985 -4.8978 -4.7260 -4.7140 -4.6625 -4.6607 -4.6552 -4.5903 -3.3260 -3.3179 -3.3144 -3.3104 2.0239 2.0255 2.2662 2.2716 3.0443 3.0523 3.6047 3.6110 3.6808 3.7114 4.0953 4.1037 4.7527 4.8064 5.0623 5.1187 5.2138 5.2323 5.4988 5.5139 5.9287 5.9845 6.0459 6.0554 6.2021 6.2112 6.4131 6.4346 8.2013 8.2362 8.3754 8.3807 8.9426 8.9894 8.9981 9.0393 10.2450 10.2459 10.4638 10.4878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3426 ( 5999 PWs) bands (ev): -20.1806 -20.1806 -20.1788 -20.1788 -7.9937 -7.9917 -7.9200 -7.9157 -6.8856 -6.8583 -6.7878 -6.7774 -5.8263 -5.8029 -5.6467 -5.5714 -4.9023 -4.8938 -4.8583 -4.8560 -4.7059 -4.6477 -4.5369 -4.5166 -3.5196 -3.5064 -3.4567 -3.4448 1.9683 1.9768 2.1406 2.1521 2.7611 2.7625 3.1401 3.1465 3.6076 3.6239 3.9280 3.9442 4.7279 4.7636 5.2257 5.2407 5.3196 5.3427 5.4263 5.4397 5.5703 5.5869 5.6568 5.6681 6.3418 6.3511 6.5408 6.5427 8.4025 8.4330 8.8057 8.8086 9.4291 9.4513 9.5262 9.5410 10.6234 10.6249 10.8769 10.8782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.6853 ( 6026 PWs) bands (ev): -20.1644 -20.1644 -20.1629 -20.1629 -7.8241 -7.8156 -7.7068 -7.7043 -6.9863 -6.9717 -6.8679 -6.8639 -5.7929 -5.7493 -5.6588 -5.6061 -4.9058 -4.8993 -4.8402 -4.8382 -4.7145 -4.6842 -4.6179 -4.5680 -3.8020 -3.7940 -3.6826 -3.6744 1.7132 1.7363 1.8177 1.8303 2.4505 2.4616 2.7619 2.7987 3.7193 3.7224 3.8428 3.8433 4.6051 4.6244 4.9020 4.9045 5.0495 5.1910 5.2395 5.2424 5.4123 5.4181 5.5731 5.6813 6.3431 6.3635 6.4918 6.5069 8.9465 8.9595 9.0993 9.1158 9.4839 9.5053 9.7541 9.7575 11.3526 11.3546 11.5606 11.5817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.6302 ev ! total energy = -251.13098465 Ry Harris-Foulkes estimate = -251.13098464 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.06756965 Ry hartree contribution = 22.40275645 Ry xc contribution = -79.45781261 Ry ewald contribution = -199.14349813 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaSe3.save init_run : 1.74s CPU 2.37s WALL ( 1 calls) electrons : 41.89s CPU 42.76s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 1.00s WALL ( 1 calls) potinit : 0.10s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 33.99s CPU 34.45s WALL ( 11 calls) sum_band : 5.42s CPU 5.48s WALL ( 11 calls) v_of_rho : 0.13s CPU 0.18s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.15s WALL ( 11 calls) newd : 2.20s CPU 2.21s WALL ( 11 calls) mix_rho : 0.13s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 207 calls) cegterg : 32.56s CPU 32.98s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.43s WALL ( 99 calls) addusdens : 0.90s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 18.34s CPU 18.69s WALL ( 502 calls) s_psi : 2.40s CPU 2.39s WALL ( 502 calls) g_psi : 0.04s CPU 0.04s WALL ( 394 calls) cdiaghg : 7.34s CPU 7.48s WALL ( 484 calls) cegterg:over : 1.86s CPU 1.85s WALL ( 394 calls) cegterg:upda : 1.03s CPU 1.05s WALL ( 394 calls) cegterg:last : 0.51s CPU 0.52s WALL ( 99 calls) Called by h_psi: h_psi:vloc : 14.86s CPU 15.12s WALL ( 502 calls) h_psi:vnl : 3.43s CPU 3.52s WALL ( 502 calls) add_vuspsi : 1.77s CPU 1.87s WALL ( 502 calls) General routines calbec : 2.29s CPU 2.24s WALL ( 601 calls) fft : 0.33s CPU 0.41s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 16.98s CPU 16.98s WALL ( 81916 calls) interpolate : 0.12s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 10.68s CPU 9.66s WALL ( 82339 calls) PWSCF : 47.15s CPU 51.57s WALL This run was terminated on: 16: 6:23 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=