Program PWSCF v.5.1.1 starts on 7Oct2015 at 19:26:29 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 43 43 12 1507 1507 222 Max 44 44 13 1512 1512 226 Sum 2065 2065 583 72437 72437 10749 bravais-lattice index = 14 lattice parameter (alat) = 8.5510 a.u. unit-cell volume = 514.9151 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 8.551010 celldm(2)= 1.000000 celldm(3)= 0.950939 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 0.950939 ) 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 1.051592 ) 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 Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -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 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1752653), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3505306), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5257960), wk = 0.0034014 k( 5) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1649572 0.1752653), wk = 0.0408163 k( 7) = ( 0.0000000 0.1649572 0.3505306), wk = 0.0408163 k( 8) = ( 0.0000000 0.1649572 -0.5257960), wk = 0.0204082 k( 9) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.3299144 0.1752653), wk = 0.0408163 k( 11) = ( 0.0000000 0.3299144 0.3505306), wk = 0.0408163 k( 12) = ( 0.0000000 0.3299144 -0.5257960), wk = 0.0204082 k( 13) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4948717 0.1752653), wk = 0.0408163 k( 15) = ( 0.0000000 0.4948717 0.3505306), wk = 0.0408163 k( 16) = ( 0.0000000 0.4948717 -0.5257960), wk = 0.0204082 k( 17) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2474358 0.1752653), wk = 0.0408163 k( 19) = ( 0.1428571 0.2474358 0.3505306), wk = 0.0408163 k( 20) = ( 0.1428571 0.2474358 -0.5257960), wk = 0.0204082 k( 21) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.4123930 0.1752653), wk = 0.0816327 k( 23) = ( 0.1428571 0.4123930 0.3505306), wk = 0.0816327 k( 24) = ( 0.1428571 0.4123930 -0.5257960), wk = 0.0408163 k( 25) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.5773503 0.1752653), wk = 0.0408163 k( 27) = ( 0.1428571 0.5773503 0.3505306), wk = 0.0408163 k( 28) = ( 0.1428571 0.5773503 -0.5257960), wk = 0.0204082 k( 29) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.4948717 0.1752653), wk = 0.0408163 k( 31) = ( 0.2857143 0.4948717 0.3505306), wk = 0.0408163 k( 32) = ( 0.2857143 0.4948717 -0.5257960), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0408163 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0408163 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0408163 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0408163 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0816327 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0408163 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0408163 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 Dense grid: 72437 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 392, 26) NL pseudopotentials 0.25 Mb ( 196, 83) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1511) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 392, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.07 Mb ( 83, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 17.97819, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 62.7 secs per-process dynamical memory: 50.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.90E-04, avg # of iterations = 1.3 total cpu time spent up to now is 79.6 secs total energy = -91.87201329 Ry Harris-Foulkes estimate = -91.93777948 Ry estimated scf accuracy < 0.17931641 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.96E-04, avg # of iterations = 2.1 total cpu time spent up to now is 87.6 secs total energy = -91.88959160 Ry Harris-Foulkes estimate = -91.89230030 Ry estimated scf accuracy < 0.01796262 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.98E-05, avg # of iterations = 4.3 total cpu time spent up to now is 95.2 secs total energy = -91.89118474 Ry Harris-Foulkes estimate = -91.89099954 Ry estimated scf accuracy < 0.00469205 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 2.6 total cpu time spent up to now is 100.6 secs total energy = -91.89144666 Ry Harris-Foulkes estimate = -91.89138533 Ry estimated scf accuracy < 0.00014474 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.04E-07, avg # of iterations = 5.4 total cpu time spent up to now is 108.4 secs total energy = -91.89147240 Ry Harris-Foulkes estimate = -91.89148089 Ry estimated scf accuracy < 0.00002213 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 114.2 secs total energy = -91.89147493 Ry Harris-Foulkes estimate = -91.89147539 Ry estimated scf accuracy < 0.00000138 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.67E-09, avg # of iterations = 2.7 total cpu time spent up to now is 119.7 secs total energy = -91.89147531 Ry Harris-Foulkes estimate = -91.89147511 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 2.2 total cpu time spent up to now is 125.5 secs total energy = -91.89147535 Ry Harris-Foulkes estimate = -91.89147538 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 2.2 total cpu time spent up to now is 131.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -39.1923 -39.1923 -20.7415 -20.7415 -7.3037 -7.3037 -5.2803 -5.2803 -5.2481 -5.2481 -2.1376 -2.1376 5.7751 5.7751 5.7934 5.7934 6.8299 6.8299 7.4637 7.4637 8.6514 8.6514 10.6397 10.6397 10.6783 10.6784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1753 ( 9068 PWs) bands (ev): -39.1923 -39.1923 -20.7352 -20.7352 -7.3343 -7.3343 -5.3755 -5.3755 -5.2664 -5.2664 -1.9081 -1.9081 5.6601 5.6601 5.8763 5.8763 5.8898 5.8965 8.5647 8.5647 9.1167 9.1167 9.6732 9.6814 9.6814 9.7413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3505 ( 9074 PWs) bands (ev): -39.1923 -39.1923 -20.7227 -20.7227 -7.4039 -7.4039 -5.5785 -5.5785 -5.2383 -5.2383 -1.4617 -1.4617 4.5127 4.5127 6.0732 6.0732 6.0969 6.1068 8.9937 9.0309 9.0309 9.0649 9.6826 9.6826 10.1837 10.2578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5258 ( 9062 PWs) bands (ev): -39.1922 -39.1922 -20.7164 -20.7164 -7.4429 -7.4429 -5.6601 -5.6601 -5.2240 -5.2240 -1.2334 -1.2334 4.0491 4.0491 6.1709 6.1709 6.2045 6.2045 9.1630 9.1630 9.1809 9.1809 9.2988 9.2988 9.3769 9.3769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 9060 PWs) bands (ev): -39.1923 -39.1923 -20.7364 -20.7364 -7.3301 -7.3301 -5.3619 -5.3619 -5.2530 -5.2530 -2.0072 -2.0072 5.3208 5.3208 5.8251 5.8251 6.6872 6.6872 7.6934 7.6934 9.1673 9.1673 10.3086 10.3086 10.6837 10.6838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1753 ( 9071 PWs) bands (ev): -39.1923 -39.1923 -20.7302 -20.7302 -7.3573 -7.3546 -5.4059 -5.3961 -5.3140 -5.3118 -1.8302 -1.8206 5.3185 5.3234 5.8458 5.8560 5.9194 5.9287 8.3027 8.3167 9.4559 9.4695 9.7549 9.7809 10.1789 10.1815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3505 ( 9099 PWs) bands (ev): -39.1923 -39.1923 -20.7178 -20.7178 -7.4172 -7.4145 -5.5811 -5.5736 -5.2919 -5.2910 -1.4852 -1.4760 4.6766 4.6785 5.7707 5.7904 5.9026 5.9079 8.3903 8.4217 9.2979 9.3234 9.8940 9.9364 10.6189 10.6434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5258 ( 9118 PWs) bands (ev): -39.1922 -39.1922 -20.7116 -20.7116 -7.4499 -7.4499 -5.6541 -5.6541 -5.2747 -5.2747 -1.3114 -1.3114 4.3093 4.3093 5.8590 5.8590 5.9078 5.9078 8.3717 8.3717 9.4636 9.4636 9.6396 9.6396 9.7700 9.7700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 9070 PWs) bands (ev): -39.1923 -39.1923 -20.7250 -20.7250 -7.3925 -7.3925 -5.5281 -5.5281 -5.2549 -5.2549 -1.7306 -1.7306 4.6329 4.6329 5.8933 5.8933 6.4111 6.4111 7.8179 7.8179 9.7969 9.7969 10.7310 10.7310 10.9833 10.9833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1753 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.7189 -20.7189 -7.4125 -7.4039 -5.5350 -5.5122 -5.3316 -5.3315 -1.6736 -1.6427 4.6966 4.7263 5.7815 5.7896 6.0051 6.0273 7.9652 7.9986 9.8367 9.8566 10.1896 10.2131 10.5493 10.5672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3505 ( 9100 PWs) bands (ev): -39.1922 -39.1922 -20.7068 -20.7068 -7.4513 -7.4426 -5.6021 -5.5717 -5.3866 -5.3776 -1.5545 -1.5256 4.8194 4.8206 5.4906 5.5503 5.5743 5.5851 7.8267 7.8729 9.8624 9.8859 10.1250 10.1479 11.3746 11.4370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.5258 ( 9098 PWs) bands (ev): -39.1922 -39.1922 -20.7007 -20.7007 -7.4701 -7.4701 -5.6427 -5.6427 -5.3699 -5.3699 -1.4927 -1.4927 4.8715 4.8715 5.3426 5.3426 5.4489 5.4489 7.7095 7.7095 9.8667 9.8667 10.5278 10.5278 11.0863 11.0863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.7158 -20.7158 -7.4455 -7.4455 -5.6428 -5.6428 -5.2545 -5.2545 -1.5188 -1.5188 4.2209 4.2209 5.9259 5.9259 6.2200 6.2200 7.5860 7.5860 10.5917 10.5917 10.8294 10.8294 10.9184 10.9184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1753 ( 9107 PWs) bands (ev): -39.1922 -39.1922 -20.7098 -20.7098 -7.4600 -7.4469 -5.6398 -5.6105 -5.3282 -5.3233 -1.5639 -1.5154 4.3134 4.3621 5.7112 5.7184 6.0218 6.0575 7.7922 7.8492 9.6830 9.7170 10.8942 10.9194 11.2965 11.3390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3505 ( 9088 PWs) bands (ev): -39.1922 -39.1922 -20.6979 -20.6979 -7.4828 -7.4694 -5.6437 -5.5973 -5.4196 -5.4064 -1.6253 -1.5809 4.6277 4.6390 5.3389 5.3437 5.6398 5.7306 7.7743 7.8431 9.7233 9.7243 11.3087 11.3371 12.0696 12.1444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5258 ( 9078 PWs) bands (ev): -39.1921 -39.1921 -20.6919 -20.6919 -7.4910 -7.4910 -5.6453 -5.6453 -5.4178 -5.4178 -1.6446 -1.6446 5.0246 5.0246 5.1720 5.1720 5.2343 5.2343 7.7058 7.7058 10.0971 10.0971 11.8163 11.8163 12.4781 12.4781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 9084 PWs) bands (ev): -39.1923 -39.1923 -20.7282 -20.7282 -7.3802 -7.3682 -5.5007 -5.4609 -5.2655 -5.2560 -1.8210 -1.7865 4.8345 4.8404 5.7653 5.8220 6.4898 6.4904 7.9461 7.9461 9.7580 9.7805 9.9423 9.9825 10.6150 10.6505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1753 ( 9069 PWs) bands (ev): -39.1922 -39.1922 -20.7221 -20.7221 -7.3981 -7.3875 -5.4944 -5.4676 -5.3466 -5.3316 -1.7186 -1.6832 4.9221 4.9446 5.5968 5.6383 6.0677 6.0936 8.2132 8.2461 9.2155 9.2671 10.4741 10.4949 10.6248 10.6738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3505 ( 9091 PWs) bands (ev): -39.1922 -39.1922 -20.7098 -20.7098 -7.4408 -7.4341 -5.5832 -5.5729 -5.3718 -5.3611 -1.5326 -1.5088 4.8957 4.9025 5.3172 5.3614 5.7649 5.7830 7.9670 8.0011 9.6131 9.6623 10.2011 10.2292 10.9965 11.0149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.5258 ( 9106 PWs) bands (ev): -39.1922 -39.1922 -20.7037 -20.7037 -7.4642 -7.4630 -5.6435 -5.6419 -5.3520 -5.3476 -1.4412 -1.4411 4.7212 4.7422 5.3149 5.3333 5.7011 5.7252 7.8003 7.8175 9.7994 9.8271 10.2203 10.2486 10.6226 10.6454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 9084 PWs) bands (ev): -39.1922 -39.1922 -20.7178 -20.7178 -7.4440 -7.4173 -5.6517 -5.5693 -5.2817 -5.2614 -1.5934 -1.5204 4.3917 4.4027 5.6333 5.7150 6.2910 6.2938 8.0822 8.0959 9.7896 9.8028 9.8651 9.9023 11.1355 11.1984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1753 ( 9093 PWs) bands (ev): -39.1922 -39.1922 -20.7119 -20.7119 -7.4518 -7.4298 -5.6221 -5.5593 -5.3580 -5.3372 -1.5924 -1.5252 4.5264 4.5748 5.4385 5.4791 6.0664 6.0909 8.0822 8.1239 9.5009 9.5532 10.6012 10.6203 11.1249 11.1612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3505 ( 9101 PWs) bands (ev): -39.1922 -39.1922 -20.6999 -20.6999 -7.4738 -7.4616 -5.6065 -5.5787 -5.4427 -5.4231 -1.6045 -1.5657 4.7725 4.7977 5.2020 5.2115 5.6849 5.7430 7.7844 7.8545 10.1045 10.1350 10.6024 10.6380 11.8817 11.9217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5258 ( 9098 PWs) bands (ev): -39.1922 -39.1922 -20.6939 -20.6939 -7.4861 -7.4833 -5.6296 -5.6278 -5.4325 -5.4245 -1.6085 -1.6082 4.8115 4.8228 5.1768 5.2382 5.5330 5.5483 7.6156 7.6702 10.1418 10.1696 11.2552 11.3027 11.8682 11.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 9110 PWs) bands (ev): -39.1922 -39.1922 -20.7132 -20.7132 -7.4728 -7.4397 -5.7135 -5.6142 -5.2880 -5.2632 -1.4928 -1.4035 4.2172 4.2373 5.5672 5.6558 6.2149 6.2199 8.0174 8.0365 9.5769 9.6071 10.5100 10.5141 11.0579 11.0847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1753 ( 9089 PWs) bands (ev): -39.1922 -39.1922 -20.7073 -20.7073 -7.4764 -7.4492 -5.6769 -5.5998 -5.3567 -5.3394 -1.5399 -1.4598 4.3664 4.4231 5.4059 5.4521 6.0120 6.0459 7.9915 8.0438 9.7510 9.7885 10.9145 10.9291 11.1922 11.2195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3505 ( 9095 PWs) bands (ev): -39.1922 -39.1922 -20.6954 -20.6954 -7.4897 -7.4749 -5.6304 -5.5904 -5.4533 -5.4398 -1.6405 -1.5965 4.6088 4.6317 5.2246 5.2588 5.6569 5.7635 7.8580 7.9503 10.0733 10.0980 11.4891 11.5134 11.8423 11.8509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.5258 ( 9082 PWs) bands (ev): -39.1921 -39.1921 -20.6895 -20.6895 -7.4972 -7.4936 -5.6276 -5.6273 -5.4573 -5.4494 -1.6852 -1.6847 4.6251 4.6354 5.3053 5.3980 5.4809 5.4810 7.7678 7.8411 10.2804 10.3073 12.0768 12.0934 12.4070 12.4505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 9082 PWs) bands (ev): -39.1922 -39.1922 -20.7121 -20.7121 -7.4823 -7.4342 -5.7431 -5.5914 -5.3215 -5.2762 -1.4730 -1.3448 4.3151 4.3335 5.2496 5.3768 6.2470 6.2550 8.7420 8.7762 9.1480 9.1797 9.6714 9.6951 10.7796 10.8079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1753 ( 9086 PWs) bands (ev): -39.1922 -39.1922 -20.7062 -20.7062 -7.4830 -7.4463 -5.6934 -5.5739 -5.3938 -5.3568 -1.5274 -1.4262 4.5630 4.6130 5.0626 5.1352 5.9927 6.0267 8.2312 8.2812 9.8295 9.8783 10.5134 10.5612 11.1854 11.2220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3505 ( 9080 PWs) bands (ev): -39.1921 -39.1921 -20.6943 -20.6943 -7.4913 -7.4757 -5.5959 -5.5626 -5.4985 -5.4871 -1.6429 -1.6031 4.5977 4.6248 5.2312 5.2655 5.6338 5.7139 7.9286 8.0345 10.7577 10.8067 11.0213 11.0743 11.7973 11.8343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.5258 ( 9084 PWs) bands (ev): -39.1921 -39.1921 -20.6884 -20.6884 -7.4987 -7.4935 -5.5959 -5.5930 -5.5048 -5.4910 -1.7015 -1.7008 4.4387 4.4485 5.3811 5.5247 5.6395 5.6497 7.8312 7.9479 10.4839 10.5271 11.4049 11.4177 12.6233 12.6482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2021 ev ! total energy = -91.89147537 Ry Harris-Foulkes estimate = -91.89147537 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.27962988 Ry hartree contribution = 11.03427967 Ry xc contribution = -28.37082412 Ry ewald contribution = -63.27530103 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaLiP.save init_run : 5.35s CPU 26.26s WALL ( 1 calls) electrons : 64.34s CPU 68.58s WALL ( 1 calls) Called by init_run: wfcinit : 2.01s CPU 3.88s WALL ( 1 calls) potinit : 0.40s CPU 2.55s WALL ( 1 calls) Called by electrons: c_bands : 51.82s CPU 52.89s WALL ( 10 calls) sum_band : 9.86s CPU 10.79s WALL ( 10 calls) v_of_rho : 0.24s CPU 1.37s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.23s CPU 0.79s WALL ( 10 calls) newd : 2.23s CPU 2.81s WALL ( 10 calls) mix_rho : 0.36s CPU 1.80s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.35s WALL ( 672 calls) cegterg : 48.36s CPU 49.04s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.40s WALL ( 320 calls) addusdens : 0.86s CPU 0.87s WALL ( 10 calls) Called by *egterg: h_psi : 38.26s CPU 39.71s WALL ( 1316 calls) s_psi : 1.84s CPU 2.00s WALL ( 1316 calls) g_psi : 0.07s CPU 0.07s WALL ( 964 calls) cdiaghg : 3.99s CPU 4.66s WALL ( 1252 calls) cegterg:over : 2.34s CPU 2.08s WALL ( 964 calls) cegterg:upda : 0.30s CPU 0.82s WALL ( 964 calls) cegterg:last : 0.12s CPU 0.27s WALL ( 320 calls) Called by h_psi: h_psi:vloc : 34.51s CPU 35.01s WALL ( 1316 calls) h_psi:vnl : 3.69s CPU 4.60s WALL ( 1316 calls) add_vuspsi : 0.99s CPU 1.43s WALL ( 1316 calls) General routines calbec : 3.65s CPU 3.50s WALL ( 1636 calls) fft : 0.88s CPU 2.91s WALL ( 192 calls) fftw : 39.44s CPU 39.58s WALL ( 101328 calls) Parallel routines fft_scatter : 23.14s CPU 22.72s WALL ( 101520 calls) PWSCF : 1m17.77s CPU 2m16.79s WALL This run was terminated on: 19:28:42 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=