Program PWSCF v.5.1.1 starts on 22Jul2015 at 4:18:36 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 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 71 71 19 2721 2721 389 Max 73 73 20 2724 2724 394 Sum 4591 4591 1261 174219 174219 25049 bravais-lattice index = 14 lattice parameter (alat) = 18.2519 a.u. unit-cell volume = 3651.1259 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 18.251918 celldm(2)= 1.000000 celldm(3)= 0.693379 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 0.693379 ) 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 1.442213 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Bi 5.00 208.98040 Bi( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466894 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3466894 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' i -i s_h -C2 -3C2' -3C2' -s_h G_7+ 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 2.00 -2.00 0.00 G_8+ 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 2.00 -2.00 0.00 G_9+ 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 -2.00 2.00 0.00 G_8- 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 -2.00 2.00 0.00 G_9- 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 -2.00 2.00 0.00 2S6 -2S6 2S3 -2S3 3s_v 3s_d -3s_v -3s_d G_7+ 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8+ 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9+ -2.00 2.00 0.00 0.00 0.00 0.00 G_7- -1.00 1.00 -1.73 1.73 0.00 0.00 G_8- -1.00 1.00 1.73 -1.73 0.00 0.00 G_9- 2.00 -2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 i 13 s_h -s_h 14 -14 3s_v-3s_v 15 -15 21 22 -22 -21 3s_d-3s_d 16 -16 24 -23 23 -24 2S3 17 18 2S6 19 20 -E -1 -2C6 -5 -6 -2C3 -7 -8 -i -13 -2S3 -17 -18 -2S6 -19 -20 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 = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3605532), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7211065), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3605532), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7211065), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3605532), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7211065), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 174219 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 688, 72) NL pseudopotentials 2.08 Mb ( 344, 396) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2724) G-vector shells 0.01 Mb ( 1298) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.02 Mb ( 688, 288) Each subspace H/S matrix 1.27 Mb ( 288, 288) Each matrix 0.87 Mb ( 396, 2, 72) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 59.90887, renormalised to 60.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 70.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs total energy = -119.98353309 Ry Harris-Foulkes estimate = -120.26287910 Ry estimated scf accuracy < 0.65620129 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.9 total cpu time spent up to now is 15.8 secs total energy = -120.12288833 Ry Harris-Foulkes estimate = -120.37020044 Ry estimated scf accuracy < 1.15477838 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 19.6 secs total energy = -120.18121450 Ry Harris-Foulkes estimate = -120.21538952 Ry estimated scf accuracy < 0.11700351 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 4.7 total cpu time spent up to now is 25.6 secs total energy = -120.16862758 Ry Harris-Foulkes estimate = -120.24126894 Ry estimated scf accuracy < 0.32261313 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 3.2 total cpu time spent up to now is 30.1 secs total energy = -120.23226387 Ry Harris-Foulkes estimate = -120.23108425 Ry estimated scf accuracy < 0.03944340 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 3.9 total cpu time spent up to now is 34.0 secs total energy = -120.22747774 Ry Harris-Foulkes estimate = -120.23392880 Ry estimated scf accuracy < 0.04522335 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 37.5 secs total energy = -120.22615384 Ry Harris-Foulkes estimate = -120.22870460 Ry estimated scf accuracy < 0.02089847 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-05, avg # of iterations = 1.0 total cpu time spent up to now is 41.0 secs total energy = -120.22701555 Ry Harris-Foulkes estimate = -120.22677349 Ry estimated scf accuracy < 0.00983585 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.9 total cpu time spent up to now is 44.5 secs total energy = -120.22648323 Ry Harris-Foulkes estimate = -120.22719135 Ry estimated scf accuracy < 0.01006060 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 1.2 total cpu time spent up to now is 48.0 secs total energy = -120.22521569 Ry Harris-Foulkes estimate = -120.22669125 Ry estimated scf accuracy < 0.00583643 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.73E-06, avg # of iterations = 5.2 total cpu time spent up to now is 52.5 secs total energy = -120.22630962 Ry Harris-Foulkes estimate = -120.22633107 Ry estimated scf accuracy < 0.00024588 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.10E-07, avg # of iterations = 8.2 total cpu time spent up to now is 59.7 secs total energy = -120.22658849 Ry Harris-Foulkes estimate = -120.22648279 Ry estimated scf accuracy < 0.00038237 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 4.6 total cpu time spent up to now is 64.4 secs total energy = -120.22719347 Ry Harris-Foulkes estimate = -120.22666543 Ry estimated scf accuracy < 0.00186488 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 5.7 total cpu time spent up to now is 70.7 secs total energy = -120.22728048 Ry Harris-Foulkes estimate = -120.22747750 Ry estimated scf accuracy < 0.00918028 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 1.8 total cpu time spent up to now is 74.3 secs total energy = -120.22777433 Ry Harris-Foulkes estimate = -120.22729309 Ry estimated scf accuracy < 0.00780781 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 2.4 total cpu time spent up to now is 78.2 secs total energy = -120.22654743 Ry Harris-Foulkes estimate = -120.22782701 Ry estimated scf accuracy < 0.01169919 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 4.6 total cpu time spent up to now is 83.7 secs total energy = -120.22665316 Ry Harris-Foulkes estimate = -120.22681293 Ry estimated scf accuracy < 0.00337539 Ry iteration # 18 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 1.3 total cpu time spent up to now is 87.2 secs total energy = -120.22667738 Ry Harris-Foulkes estimate = -120.22666945 Ry estimated scf accuracy < 0.00239889 Ry iteration # 19 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 90.6 secs total energy = -120.22663457 Ry Harris-Foulkes estimate = -120.22668074 Ry estimated scf accuracy < 0.00237440 Ry iteration # 20 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 1.0 total cpu time spent up to now is 94.0 secs total energy = -120.22614692 Ry Harris-Foulkes estimate = -120.22663903 Ry estimated scf accuracy < 0.00208493 Ry iteration # 21 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.10E-07, avg # of iterations = 5.6 total cpu time spent up to now is 100.4 secs total energy = -120.22643184 Ry Harris-Foulkes estimate = -120.22643877 Ry estimated scf accuracy < 0.00004617 Ry iteration # 22 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.69E-08, avg # of iterations = 3.4 total cpu time spent up to now is 104.7 secs total energy = -120.22643200 Ry Harris-Foulkes estimate = -120.22643819 Ry estimated scf accuracy < 0.00001807 Ry iteration # 23 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 3.9 total cpu time spent up to now is 109.5 secs total energy = -120.22643651 Ry Harris-Foulkes estimate = -120.22643731 Ry estimated scf accuracy < 0.00000452 Ry iteration # 24 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 2.2 total cpu time spent up to now is 113.3 secs total energy = -120.22643639 Ry Harris-Foulkes estimate = -120.22643688 Ry estimated scf accuracy < 0.00000169 Ry iteration # 25 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 3.8 total cpu time spent up to now is 118.0 secs total energy = -120.22643678 Ry Harris-Foulkes estimate = -120.22643687 Ry estimated scf accuracy < 0.00000019 Ry iteration # 26 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 4.1 total cpu time spent up to now is 124.4 secs total energy = -120.22643689 Ry Harris-Foulkes estimate = -120.22643695 Ry estimated scf accuracy < 0.00000030 Ry iteration # 27 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 1.3 total cpu time spent up to now is 127.9 secs total energy = -120.22643688 Ry Harris-Foulkes estimate = -120.22643691 Ry estimated scf accuracy < 0.00000007 Ry iteration # 28 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 3.9 total cpu time spent up to now is 133.6 secs total energy = -120.22643691 Ry Harris-Foulkes estimate = -120.22643692 Ry estimated scf accuracy < 0.00000005 Ry iteration # 29 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.56E-11, avg # of iterations = 1.0 total cpu time spent up to now is 137.1 secs total energy = -120.22643691 Ry Harris-Foulkes estimate = -120.22643691 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 2.2 total cpu time spent up to now is 140.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21839 PWs) bands (ev): -5.0743 -5.0743 -4.6510 -4.6510 -4.6462 -4.6462 -4.2750 -4.2750 -4.2709 -4.2709 -4.2139 -4.2139 2.1123 2.1123 2.1453 2.1453 2.2829 2.2829 2.4108 2.4108 2.5581 2.5581 3.0228 3.0228 3.1661 3.1661 3.4530 3.4530 3.4937 3.4937 3.5015 3.5015 3.6480 3.6480 3.8857 3.8857 3.9615 3.9615 4.4219 4.4219 4.8002 4.8002 4.8207 4.8207 4.9463 4.9463 5.1488 5.1488 5.1892 5.1892 5.2845 5.2845 5.2984 5.2984 5.3562 5.3562 5.6060 5.6060 5.8312 5.8312 5.8345 5.8345 5.8457 5.8457 5.9745 5.9745 6.6801 6.6802 6.7873 6.7873 6.7946 6.7947 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9115 0.9115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3606 ( 21802 PWs) bands (ev): -4.9486 -4.9486 -4.5834 -4.5834 -4.5794 -4.5794 -4.3400 -4.3400 -4.3127 -4.3127 -4.3103 -4.3103 2.1829 2.1829 2.2407 2.2407 2.4110 2.4110 2.4136 2.4136 2.4593 2.4593 3.0972 3.0972 3.2593 3.2593 3.3162 3.3162 3.4091 3.4091 3.5703 3.5703 3.9212 3.9212 3.9347 3.9347 4.1514 4.1514 4.3336 4.3336 4.3392 4.3392 4.6127 4.6127 4.6849 4.6849 4.7055 4.7055 5.3904 5.3904 5.4182 5.4182 5.4631 5.4631 5.5900 5.5900 5.8109 5.8109 5.8282 5.8282 6.0014 6.0014 6.1274 6.1274 6.2122 6.2122 6.7988 6.7988 6.8157 6.8159 6.8251 6.8252 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 1.0000 1.0000 1.0000 1.0000 0.5876 0.5876 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7211 ( 21820 PWs) bands (ev): -4.6447 -4.6447 -4.6447 -4.6447 -4.4330 -4.4330 -4.4330 -4.4330 -4.4318 -4.4318 -4.4318 -4.4318 2.2955 2.2955 2.2955 2.2955 2.5099 2.5099 2.5099 2.5099 2.7236 2.7236 2.7236 2.7236 3.2040 3.2040 3.2040 3.2040 3.6429 3.6429 3.6429 3.6429 3.7149 3.7149 3.7149 3.7149 4.3406 4.3406 4.3406 4.3406 4.4239 4.4239 4.4239 4.4239 4.5254 4.5254 4.5254 4.5254 5.3819 5.3819 5.3819 5.3819 5.6452 5.6452 5.6452 5.6452 5.6738 5.6738 5.6738 5.6738 6.8129 6.8129 6.8129 6.8129 6.8767 6.8767 6.8767 6.8767 6.9107 6.9107 6.9107 6.9107 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 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 0.3849-0.0000 ( 21786 PWs) bands (ev): -4.9543 -4.9543 -4.7267 -4.7267 -4.7042 -4.7042 -4.3327 -4.3327 -4.2540 -4.2540 -4.1679 -4.1679 2.0183 2.0183 2.0587 2.0587 2.4205 2.4205 2.5500 2.5500 2.6800 2.6800 2.9440 2.9440 3.1648 3.1648 3.2877 3.2877 3.4765 3.4765 3.5058 3.5058 3.7208 3.7208 3.9708 3.9708 4.1290 4.1290 4.1734 4.1734 4.4090 4.4090 4.7595 4.7595 4.8712 4.8712 5.0837 5.0837 5.1522 5.1522 5.3598 5.3598 5.4634 5.4634 5.5458 5.5458 5.5559 5.5559 5.6786 5.6786 5.7944 5.7944 6.0311 6.0311 6.2114 6.2114 6.7400 6.7400 6.8009 6.8009 6.9541 6.9548 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1381 0.1381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3606 ( 21798 PWs) bands (ev): -4.8405 -4.8405 -4.6466 -4.6466 -4.6407 -4.6407 -4.3664 -4.3664 -4.3129 -4.3129 -4.2696 -4.2696 2.0653 2.0653 2.1622 2.1622 2.2902 2.2902 2.3286 2.3286 2.7854 2.7854 2.9674 2.9674 3.1974 3.1974 3.2847 3.2847 3.5412 3.5412 3.6397 3.6397 3.8301 3.8301 4.0698 4.0698 4.2195 4.2195 4.2903 4.2903 4.3971 4.3971 4.5563 4.5563 4.6508 4.6508 4.8094 4.8094 5.4487 5.4487 5.4668 5.4668 5.6657 5.6657 5.7014 5.7014 5.9256 5.9256 6.0378 6.0378 6.1156 6.1156 6.1764 6.1764 6.2945 6.2945 6.3518 6.3518 6.7233 6.7233 6.8607 6.8607 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 0.9973 0.9973 0.0896 0.0896 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7211 ( 21804 PWs) bands (ev): -4.5881 -4.5881 -4.5878 -4.5878 -4.4734 -4.4734 -4.4717 -4.4717 -4.4478 -4.4478 -4.4464 -4.4464 2.1816 2.1816 2.1915 2.1915 2.3611 2.3611 2.3780 2.3780 2.6167 2.6167 2.6227 2.6227 3.3920 3.3920 3.4019 3.4019 3.5509 3.5509 3.6965 3.6965 3.7278 3.7278 3.8287 3.8287 4.3845 4.3845 4.3859 4.3859 4.4855 4.4855 4.5988 4.5988 4.6980 4.6980 4.7908 4.7908 5.5728 5.5728 5.5786 5.5786 5.7798 5.7798 5.8047 5.8047 5.9132 5.9132 5.9179 5.9179 6.4038 6.4038 6.4168 6.4168 6.8824 6.8824 6.8977 6.8977 6.9832 6.9833 7.0363 7.0363 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 0.9989 0.9989 0.9985 0.9985 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 0.5774-0.0000 ( 21816 PWs) bands (ev): -4.8174 -4.8174 -4.8120 -4.8120 -4.7458 -4.7458 -4.3950 -4.3950 -4.1889 -4.1889 -4.1859 -4.1859 2.0862 2.0862 2.1721 2.1721 2.3886 2.3886 2.4328 2.4328 2.6755 2.6755 2.8937 2.8937 3.1698 3.1698 3.2665 3.2665 3.3807 3.3807 3.5191 3.5191 3.7869 3.7869 3.8117 3.8117 3.9882 3.9882 4.3616 4.3616 4.5386 4.5386 4.8065 4.8065 4.9456 4.9456 4.9942 4.9942 5.1875 5.1875 5.2317 5.2317 5.6314 5.6314 5.6595 5.6595 5.6921 5.6921 5.7169 5.7169 5.7178 5.7178 5.7721 5.7721 6.5069 6.5069 6.5157 6.5157 6.8517 6.8517 6.9245 6.9245 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 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 0.3606 ( 21780 PWs) bands (ev): -4.7185 -4.7185 -4.7135 -4.7135 -4.6806 -4.6806 -4.4277 -4.4277 -4.2706 -4.2706 -4.2674 -4.2674 2.0951 2.0951 2.1056 2.1056 2.2900 2.2900 2.4194 2.4194 2.5076 2.5076 2.9396 2.9396 3.2565 3.2565 3.3502 3.3502 3.4571 3.4571 3.7067 3.7067 3.9181 3.9181 3.9499 3.9499 4.2425 4.2425 4.3826 4.3826 4.4146 4.4146 4.6357 4.6357 4.7910 4.7910 4.8540 4.8540 5.5102 5.5102 5.5217 5.5217 5.6529 5.6529 5.7706 5.7706 5.8108 5.8108 6.0649 6.0649 6.1329 6.1329 6.1340 6.1340 6.3622 6.3622 6.3993 6.3993 6.6662 6.6662 6.7556 6.7556 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 1.0000 1.0000 0.0132 0.0132 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7211 ( 21792 PWs) bands (ev): -4.5382 -4.5382 -4.5382 -4.5382 -4.4863 -4.4863 -4.4863 -4.4863 -4.4821 -4.4821 -4.4821 -4.4821 2.2092 2.2092 2.2092 2.2092 2.2608 2.2608 2.2608 2.2608 2.5056 2.5056 2.5056 2.5056 3.4673 3.4673 3.4673 3.4673 3.6745 3.6745 3.6745 3.6745 3.8737 3.8737 3.8737 3.8737 4.4508 4.4508 4.4508 4.4508 4.6652 4.6652 4.6652 4.6652 4.6901 4.6901 4.6901 4.6901 5.8270 5.8270 5.8270 5.8270 5.8641 5.8641 5.8641 5.8641 5.8779 5.8779 5.8779 5.8779 6.1776 6.1776 6.1776 6.1776 6.8248 6.8248 6.8248 6.8248 6.8746 6.8746 6.8746 6.8746 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 0.9999 0.9999 0.9999 0.9999 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 6.0062 ev ! total energy = -120.22643691 Ry Harris-Foulkes estimate = -120.22643691 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 35.25739299 Ry hartree contribution = 8.40057896 Ry xc contribution = -56.74388625 Ry ewald contribution = -107.14005853 Ry smearing contrib. (-TS) = -0.00046409 Ry convergence has been achieved in 30 iterations Writing output data file La5Bi3.save init_run : 4.51s CPU 5.03s WALL ( 1 calls) electrons : 131.60s CPU 134.91s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.45s WALL ( 1 calls) potinit : 0.05s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 115.26s CPU 118.07s WALL ( 30 calls) sum_band : 15.23s CPU 15.68s WALL ( 30 calls) v_of_rho : 0.29s CPU 0.30s WALL ( 31 calls) v_h : 0.02s CPU 0.02s WALL ( 31 calls) v_xc : 0.26s CPU 0.27s WALL ( 31 calls) mix_rho : 0.25s CPU 0.28s WALL ( 30 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.46s WALL ( 549 calls) cegterg : 105.26s CPU 108.04s WALL ( 270 calls) Called by sum_band: Called by *egterg: h_psi : 87.80s CPU 90.90s WALL ( 1107 calls) g_psi : 0.16s CPU 0.17s WALL ( 828 calls) cdiaghg : 12.17s CPU 11.98s WALL ( 1098 calls) cegterg:over : 3.31s CPU 3.12s WALL ( 828 calls) cegterg:upda : 1.23s CPU 1.53s WALL ( 828 calls) cegterg:last : 0.59s CPU 0.70s WALL ( 276 calls) Called by h_psi: h_psi:vloc : 75.74s CPU 78.20s WALL ( 1107 calls) h_psi:vnl : 11.98s CPU 12.55s WALL ( 1107 calls) add_vuspsi : 6.11s CPU 6.50s WALL ( 1107 calls) General routines calbec : 5.87s CPU 6.05s WALL ( 1107 calls) fft : 0.39s CPU 0.43s WALL ( 524 calls) fftw : 89.94s CPU 90.05s WALL ( 243844 calls) Parallel routines fft_scatter : 84.81s CPU 56.47s WALL ( 244368 calls) PWSCF : 2m19.84s CPU 2m26.48s WALL This run was terminated on: 4:21: 3 22Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=