Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:31:39 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 24 6 856 588 88 Max 31 25 7 861 612 93 Sum 2221 1735 499 61747 43195 6529 bravais-lattice index = 14 lattice parameter (alat) = 12.8766 a.u. unit-cell volume = 1364.0814 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 12.876593 celldm(2)= 1.000000 celldm(3)= 0.737746 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 0.737746 ) 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 1.355480 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 2 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2710961), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5421922), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2710961), wk = 0.0750000 k( 6) = ( 0.0000000 0.2886751 0.5421922), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2710961), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5421922), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2710961), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5421922), wk = 0.1500000 k( 13) = ( 0.0000000 0.2886751 -0.2710961), wk = 0.0750000 k( 14) = ( 0.0000000 0.2886751 -0.5421922), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0750000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0750000 k( 14) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0750000 Dense grid: 61747 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 43195 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 152, 52) NL pseudopotentials 0.18 Mb ( 76, 154) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 859) G-vector shells 0.00 Mb ( 406) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 152, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.24 Mb ( 154, 2, 52) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 43.96171, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 32.6 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.89E-05, avg # of iterations = 6.2 total cpu time spent up to now is 8.5 secs total energy = -196.53005339 Ry Harris-Foulkes estimate = -196.53624754 Ry estimated scf accuracy < 0.03396946 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-05, avg # of iterations = 2.1 total cpu time spent up to now is 10.5 secs total energy = -196.52819417 Ry Harris-Foulkes estimate = -196.53424134 Ry estimated scf accuracy < 0.00982302 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 3.9 total cpu time spent up to now is 12.9 secs total energy = -196.53108716 Ry Harris-Foulkes estimate = -196.53532707 Ry estimated scf accuracy < 0.01146214 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 2.1 total cpu time spent up to now is 14.9 secs total energy = -196.53265404 Ry Harris-Foulkes estimate = -196.53269976 Ry estimated scf accuracy < 0.00015825 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-07, avg # of iterations = 4.8 total cpu time spent up to now is 17.6 secs total energy = -196.53270991 Ry Harris-Foulkes estimate = -196.53271163 Ry estimated scf accuracy < 0.00000568 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.4 total cpu time spent up to now is 20.1 secs total energy = -196.53271134 Ry Harris-Foulkes estimate = -196.53271161 Ry estimated scf accuracy < 0.00000088 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 2.5 total cpu time spent up to now is 22.0 secs total energy = -196.53271152 Ry Harris-Foulkes estimate = -196.53271151 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 3.1 total cpu time spent up to now is 24.5 secs total energy = -196.53271153 Ry Harris-Foulkes estimate = -196.53271153 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 3.0 total cpu time spent up to now is 26.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5455 PWs) bands (ev): -19.8616 -19.8616 -19.8317 -19.8317 -6.6432 -6.6432 -6.5313 -6.5313 -4.7696 -4.7696 -4.6513 -4.6513 -4.6232 -4.6232 -4.4904 -4.4904 -4.3604 -4.3604 -0.5198 -0.5198 -0.4456 -0.4456 0.1446 0.1446 2.6538 2.6538 2.6980 2.6980 3.3346 3.3346 3.7139 3.7139 5.5064 5.5064 6.1959 6.1959 6.2171 6.2171 6.2214 6.2214 6.2763 6.2763 7.9944 7.9944 8.1194 8.1194 8.6010 8.6010 8.6257 8.6257 9.4560 9.4560 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 0.0523 0.0523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2711 ( 5377 PWs) bands (ev): -19.8574 -19.8574 -19.8333 -19.8333 -6.6392 -6.6392 -6.5504 -6.5504 -4.7401 -4.7401 -4.6815 -4.6815 -4.6206 -4.6206 -4.6191 -4.6191 -4.0262 -4.0262 -0.8050 -0.8050 -0.3457 -0.3457 -0.2859 -0.2859 2.1083 2.1083 2.1222 2.1222 4.0223 4.0223 4.5725 4.5725 5.3127 5.3127 5.4034 5.4034 5.7494 5.7494 6.8002 6.8002 6.8444 6.8444 8.1517 8.1517 8.1640 8.1640 9.6895 9.6895 10.2401 10.2401 10.2861 10.2861 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 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 0.5422 ( 5406 PWs) bands (ev): -19.8478 -19.8478 -19.8386 -19.8386 -6.6241 -6.6241 -6.5913 -6.5913 -4.7233 -4.7233 -4.7087 -4.7087 -4.6762 -4.6762 -4.6283 -4.6283 -3.3004 -3.3004 -2.1944 -2.1944 0.1860 0.1860 0.2143 0.2143 1.0636 1.0636 1.0689 1.0689 4.7747 4.7747 5.2970 5.2970 5.3926 5.3926 5.4627 5.4627 5.8490 5.8490 5.8608 5.8608 7.2561 7.2561 9.9125 9.9125 10.3049 10.3049 10.3256 10.3256 10.4085 10.4085 11.1636 11.1638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5410 PWs) bands (ev): -19.8577 -19.8577 -19.8354 -19.8354 -6.6390 -6.6390 -6.5693 -6.5693 -4.9291 -4.9291 -4.7838 -4.7838 -4.6157 -4.6157 -4.5019 -4.5019 -3.9176 -3.9176 -0.6870 -0.6870 -0.3845 -0.3845 0.2350 0.2350 2.3158 2.3158 2.7037 2.7037 3.2458 3.2458 4.3515 4.3515 5.7240 5.7240 6.0435 6.0435 6.1408 6.1408 6.1673 6.1673 6.2454 6.2454 7.3991 7.3991 7.6799 7.6799 8.6209 8.6209 9.1742 9.1742 9.3362 9.3362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2711 ( 5400 PWs) bands (ev): -19.8542 -19.8542 -19.8362 -19.8362 -6.6370 -6.6370 -6.5806 -6.5806 -4.8873 -4.8873 -4.7538 -4.7538 -4.6527 -4.6527 -4.5278 -4.5278 -3.7525 -3.7525 -0.7752 -0.7752 -0.4623 -0.4623 -0.2209 -0.2209 1.9694 1.9694 2.1493 2.1493 4.4958 4.4958 4.6706 4.6706 4.9931 4.9931 5.2976 5.2976 5.9894 5.9894 6.7411 6.7411 6.9329 6.9329 7.9616 7.9616 8.0681 8.0681 8.4795 8.4795 9.6208 9.6208 10.5200 10.5200 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 0.3817 0.3817 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5422 ( 5389 PWs) bands (ev): -19.8465 -19.8465 -19.8397 -19.8397 -6.6283 -6.6283 -6.6068 -6.6068 -4.8231 -4.8231 -4.7618 -4.7618 -4.6434 -4.6434 -4.5787 -4.5787 -3.1876 -3.1876 -2.1603 -2.1603 0.1503 0.1503 0.2800 0.2800 1.0659 1.0659 1.1217 1.1217 4.8249 4.8249 5.2030 5.2030 5.3781 5.3781 5.5838 5.5838 5.9185 5.9185 5.9654 5.9654 7.3477 7.3477 8.8401 8.8401 9.6273 9.6273 9.9514 9.9514 10.1875 10.1875 10.3762 10.3762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5386 PWs) bands (ev): -19.8514 -19.8514 -19.8415 -19.8415 -6.6235 -6.6235 -6.6191 -6.6191 -5.0636 -5.0636 -4.8049 -4.8049 -4.5781 -4.5781 -4.4926 -4.4926 -3.6603 -3.6603 -0.8549 -0.8549 -0.2791 -0.2791 0.3355 0.3355 2.0110 2.0110 2.7301 2.7301 3.1598 3.1598 5.0057 5.0057 5.6009 5.6009 5.9290 5.9290 6.0900 6.0900 6.1193 6.1193 6.2872 6.2872 7.0549 7.0549 7.6996 7.6996 8.8929 8.8929 9.4423 9.4423 9.4435 9.4435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2711 ( 5400 PWs) bands (ev): -19.8492 -19.8492 -19.8411 -19.8411 -6.6280 -6.6280 -6.6176 -6.6176 -5.0024 -5.0024 -4.7746 -4.7746 -4.6374 -4.6374 -4.5071 -4.5071 -3.5360 -3.5360 -0.7782 -0.7782 -0.5543 -0.5543 -0.1194 -0.1194 1.8503 1.8503 2.1832 2.1832 4.3367 4.3367 4.6830 4.6830 5.2436 5.2436 5.5561 5.5561 6.0274 6.0274 6.8042 6.8042 7.2318 7.2318 7.7490 7.7490 7.8713 7.8713 8.2682 8.2682 8.6677 8.6677 9.7500 9.7500 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5422 ( 5386 PWs) bands (ev): -19.8445 -19.8445 -19.8415 -19.8415 -6.6303 -6.6303 -6.6241 -6.6241 -4.8871 -4.8871 -4.7815 -4.7815 -4.6490 -4.6490 -4.5609 -4.5609 -3.0694 -3.0694 -2.1197 -2.1197 0.0920 0.0920 0.3626 0.3626 1.0559 1.0559 1.1784 1.1784 4.5007 4.5007 5.3632 5.3632 5.4219 5.4219 5.8093 5.8093 6.0517 6.0517 6.3632 6.3632 7.4454 7.4454 8.3170 8.3170 8.7747 8.7747 8.9747 8.9747 9.3687 9.3687 10.1202 10.1202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5393 PWs) bands (ev): -19.8514 -19.8514 -19.8415 -19.8415 -6.6430 -6.6430 -6.5995 -6.5995 -5.0784 -5.0784 -4.7641 -4.7641 -4.5930 -4.5930 -4.4956 -4.4956 -3.6788 -3.6788 -0.7289 -0.7289 -0.4134 -0.4134 0.3332 0.3332 2.1710 2.1710 2.5327 2.5327 3.1571 3.1571 5.1832 5.1832 5.4432 5.4432 5.9100 5.9100 6.0393 6.0393 6.1904 6.1904 6.8056 6.8056 6.8673 6.8673 7.5008 7.5008 8.1124 8.1124 9.8660 9.8660 9.9536 9.9536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2711 ( 5410 PWs) bands (ev): -19.8492 -19.8492 -19.8411 -19.8411 -6.6391 -6.6391 -6.6063 -6.6063 -5.0149 -5.0149 -4.7555 -4.7555 -4.6289 -4.6289 -4.5177 -4.5177 -3.5470 -3.5470 -0.7306 -0.7306 -0.4977 -0.4977 -0.2357 -0.2357 1.9236 1.9236 2.0979 2.0979 4.6145 4.6145 4.7023 4.7023 4.8868 4.8868 5.4732 5.4732 6.4407 6.4407 6.5881 6.5881 7.3546 7.3546 7.6264 7.6264 7.9067 7.9067 7.9382 7.9382 9.2165 9.2165 9.4621 9.4621 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 0.9721 0.9721 0.7746 0.7746 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5422 ( 5397 PWs) bands (ev): -19.8446 -19.8446 -19.8415 -19.8415 -6.6338 -6.6338 -6.6201 -6.6201 -4.8885 -4.8885 -4.7791 -4.7791 -4.6626 -4.6626 -4.5514 -4.5514 -3.0675 -3.0675 -2.1073 -2.1073 0.1343 0.1343 0.2690 0.2690 1.0954 1.0954 1.1525 1.1525 4.7956 4.7956 5.1250 5.1250 5.5337 5.5337 5.8075 5.8075 5.9109 5.9109 6.3254 6.3254 7.4522 7.4522 8.0003 8.0003 8.7970 8.7970 9.3362 9.3362 9.8521 9.8521 10.0083 10.0083 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 0.0347 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2711 ( 5400 PWs) bands (ev): -19.8542 -19.8542 -19.8362 -19.8362 -6.6370 -6.6370 -6.5806 -6.5806 -4.8873 -4.8873 -4.7538 -4.7538 -4.6527 -4.6527 -4.5278 -4.5278 -3.7525 -3.7525 -0.7752 -0.7752 -0.4623 -0.4623 -0.2209 -0.2209 1.9694 1.9694 2.1493 2.1493 4.4958 4.4958 4.6706 4.6706 4.9931 4.9931 5.2976 5.2976 5.9894 5.9894 6.7411 6.7411 6.9329 6.9329 7.9616 7.9616 8.0681 8.0681 8.4795 8.4795 9.6208 9.6208 10.5200 10.5201 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 0.3817 0.3817 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5422 ( 5389 PWs) bands (ev): -19.8465 -19.8465 -19.8397 -19.8397 -6.6283 -6.6283 -6.6068 -6.6068 -4.8231 -4.8231 -4.7618 -4.7618 -4.6434 -4.6434 -4.5787 -4.5787 -3.1876 -3.1876 -2.1603 -2.1603 0.1503 0.1503 0.2800 0.2800 1.0659 1.0659 1.1217 1.1217 4.8249 4.8249 5.2030 5.2030 5.3781 5.3781 5.5838 5.5838 5.9185 5.9185 5.9654 5.9654 7.3477 7.3477 8.8401 8.8401 9.6273 9.6273 9.9514 9.9514 10.1875 10.1875 10.3762 10.3762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.9550 ev ! total energy = -196.53271153 Ry Harris-Foulkes estimate = -196.53271153 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 8.16741225 Ry hartree contribution = 15.23115034 Ry xc contribution = -80.43572365 Ry ewald contribution = -139.49509941 Ry smearing contrib. (-TS) = -0.00045106 Ry convergence has been achieved in 9 iterations Writing output data file BaGe3.save init_run : 1.06s CPU 1.13s WALL ( 1 calls) electrons : 22.77s CPU 23.27s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 19.50s CPU 19.90s WALL ( 10 calls) sum_band : 2.86s CPU 2.92s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.36s CPU 0.37s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 294 calls) cegterg : 19.14s CPU 19.45s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.38s WALL ( 140 calls) addusdens : 0.14s CPU 0.15s WALL ( 10 calls) Called by *egterg: h_psi : 12.49s CPU 12.77s WALL ( 636 calls) s_psi : 0.42s CPU 0.43s WALL ( 636 calls) g_psi : 0.02s CPU 0.01s WALL ( 482 calls) cdiaghg : 5.70s CPU 5.64s WALL ( 608 calls) cegterg:over : 0.52s CPU 0.52s WALL ( 482 calls) cegterg:upda : 0.27s CPU 0.29s WALL ( 482 calls) cegterg:last : 0.12s CPU 0.12s WALL ( 140 calls) cdiaghg:chol : 0.26s CPU 0.24s WALL ( 608 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 608 calls) cdiaghg:para : 0.29s CPU 0.32s WALL ( 1216 calls) Called by h_psi: h_psi:vloc : 11.37s CPU 11.66s WALL ( 636 calls) h_psi:vnl : 1.12s CPU 1.10s WALL ( 636 calls) add_vuspsi : 0.57s CPU 0.52s WALL ( 636 calls) General routines calbec : 0.76s CPU 0.76s WALL ( 776 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 12.98s CPU 13.31s WALL ( 96864 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 8.26s CPU 8.51s WALL ( 97248 calls) PWSCF : 26.36s CPU 28.28s WALL This run was terminated on: 23:32: 7 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=