Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:30: 7 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 55 55 14 5335 5335 728 Max 56 56 15 5342 5342 743 Sum 3999 3999 1071 384379 384379 53061 bravais-lattice index = 14 lattice parameter (alat) = 8.7249 a.u. unit-cell volume = 2722.1574 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.724865 celldm(2)= 1.598657 celldm(3)= 2.563786 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 1.598657 0.000000 ) a(3) = ( 0.000000 0.000000 2.563786 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.625525 -0.000000 ) b(3) = ( 0.000000 0.000000 0.390048 ) 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 PseudoPot. # 3 for Li read from file: /users/gautes/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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Li 3.00 6.94100 Li( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7993286 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2818930 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7993286 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2818930 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7993286 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2818930 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7993286 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2818930 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.1300161), wk = 0.0444444 k( 3) = ( 0.0000000 0.2085083 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2085083 0.1300161), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1300161), wk = 0.0888889 k( 7) = ( 0.2000000 0.2085083 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2085083 0.1300161), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1300161), wk = 0.0888889 k( 11) = ( 0.4000000 0.2085083 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2085083 0.1300161), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 384379 G-vectors FFT dimensions: ( 60, 96, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.04 Mb ( 1340, 100) NL pseudopotentials 3.15 Mb ( 670, 308) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.04 Mb ( 5339) G-vector shells 0.02 Mb ( 2697) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.18 Mb ( 1340, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.94 Mb ( 308, 2, 100) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 83.90780, renormalised to 84.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 83.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 6.2 total cpu time spent up to now is 38.0 secs total energy = -405.49466018 Ry Harris-Foulkes estimate = -405.58680054 Ry estimated scf accuracy < 0.20504339 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 4.6 total cpu time spent up to now is 54.6 secs total energy = -405.49833037 Ry Harris-Foulkes estimate = -405.60227958 Ry estimated scf accuracy < 0.20597089 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 2.5 total cpu time spent up to now is 67.6 secs total energy = -405.55015285 Ry Harris-Foulkes estimate = -405.55769587 Ry estimated scf accuracy < 0.02033498 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 2.9 total cpu time spent up to now is 80.6 secs total energy = -405.55385054 Ry Harris-Foulkes estimate = -405.55524413 Ry estimated scf accuracy < 0.00338707 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-06, avg # of iterations = 3.2 total cpu time spent up to now is 93.3 secs total energy = -405.55444520 Ry Harris-Foulkes estimate = -405.55448982 Ry estimated scf accuracy < 0.00012020 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 3.2 total cpu time spent up to now is 107.5 secs total energy = -405.55448466 Ry Harris-Foulkes estimate = -405.55448924 Ry estimated scf accuracy < 0.00001566 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.6 total cpu time spent up to now is 121.3 secs total energy = -405.55448953 Ry Harris-Foulkes estimate = -405.55448981 Ry estimated scf accuracy < 0.00000183 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 2.0 total cpu time spent up to now is 134.1 secs total energy = -405.55448991 Ry Harris-Foulkes estimate = -405.55448994 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-10, avg # of iterations = 3.0 total cpu time spent up to now is 147.9 secs total energy = -405.55448994 Ry Harris-Foulkes estimate = -405.55448995 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 160.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 48033 PWs) bands (ev): -39.5804 -39.5804 -39.5804 -39.5804 -39.5770 -39.5770 -39.5770 -39.5770 -21.1272 -21.1272 -21.1130 -21.1130 -21.1122 -21.1122 -21.0984 -21.0984 -7.8897 -7.8897 -7.8522 -7.8522 -7.8253 -7.8253 -7.7637 -7.7637 -6.0631 -6.0631 -6.0373 -6.0373 -5.9180 -5.9180 -5.8535 -5.8535 -5.8338 -5.8338 -5.7873 -5.7873 -5.7554 -5.7554 -5.7325 -5.7325 -3.6335 -3.6335 -3.3110 -3.3110 -1.8317 -1.8317 -1.7927 -1.7927 -1.1611 -1.1611 -1.1275 -1.1275 1.5492 1.5492 1.6176 1.6176 3.1131 3.1131 3.2323 3.2323 3.6064 3.6064 3.6961 3.6961 5.0294 5.0294 5.1426 5.1426 5.1731 5.1731 5.5175 5.5175 5.6446 5.6446 5.6539 5.6539 5.9448 5.9448 5.9882 5.9882 6.0178 6.0178 6.5663 6.5663 7.1913 7.1913 7.3253 7.3253 7.7685 7.7685 8.1525 8.1525 8.2592 8.2592 8.3254 8.3254 8.5354 8.5354 8.9079 8.9079 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1300 ( 48062 PWs) bands (ev): -39.5804 -39.5804 -39.5804 -39.5804 -39.5770 -39.5770 -39.5770 -39.5770 -21.1252 -21.1252 -21.1198 -21.1198 -21.1054 -21.1054 -21.1002 -21.1002 -7.8847 -7.8847 -7.8693 -7.8693 -7.8022 -7.8022 -7.7747 -7.7747 -6.0602 -6.0602 -6.0482 -6.0482 -5.8876 -5.8876 -5.8563 -5.8563 -5.8266 -5.8266 -5.7999 -5.7999 -5.7580 -5.7580 -5.7479 -5.7479 -3.5556 -3.5556 -3.3951 -3.3951 -1.8153 -1.8153 -1.7960 -1.7960 -1.1570 -1.1570 -1.1403 -1.1403 1.5954 1.5954 1.6274 1.6274 3.1219 3.1219 3.1381 3.1381 3.5870 3.5870 3.6880 3.6880 5.0416 5.0416 5.1017 5.1017 5.2622 5.2622 5.4661 5.4661 5.6850 5.6850 5.8441 5.8441 5.8645 5.8645 6.0070 6.0070 6.0264 6.0264 6.3021 6.3021 7.2703 7.2703 7.5531 7.5531 7.6155 7.6155 8.1336 8.1336 8.1864 8.1864 8.2378 8.2378 8.5307 8.5307 8.7213 8.7213 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2085-0.0000 ( 47993 PWs) bands (ev): -39.5804 -39.5804 -39.5804 -39.5804 -39.5770 -39.5770 -39.5770 -39.5770 -21.1234 -21.1234 -21.1159 -21.1159 -21.1093 -21.1093 -21.1020 -21.1020 -7.8763 -7.8763 -7.8447 -7.8447 -7.8339 -7.8339 -7.7894 -7.7894 -6.0620 -6.0620 -6.0008 -6.0008 -5.9883 -5.9883 -5.8884 -5.8884 -5.8176 -5.8176 -5.7991 -5.7991 -5.7375 -5.7375 -5.7236 -5.7236 -3.2865 -3.2865 -3.0198 -3.0198 -2.4936 -2.4936 -2.3148 -2.3148 -0.6196 -0.6196 -0.4389 -0.4389 0.4876 0.4876 0.7754 0.7754 3.8638 3.8638 3.8926 3.8926 4.3128 4.3128 4.6131 4.6131 4.8068 4.8068 4.9110 4.9110 5.0277 5.0277 5.1808 5.1808 5.2854 5.2854 5.4172 5.4172 5.7336 5.7336 5.7498 5.7498 6.7441 6.7441 7.1014 7.1014 7.2303 7.2303 7.4642 7.4642 7.6686 7.6686 7.7805 7.7805 8.0848 8.0848 8.3933 8.3933 8.4403 8.4403 8.7164 8.7164 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2085 0.1300 ( 48033 PWs) bands (ev): -39.5804 -39.5804 -39.5804 -39.5804 -39.5770 -39.5770 -39.5770 -39.5770 -21.1221 -21.1221 -21.1187 -21.1187 -21.1066 -21.1066 -21.1033 -21.1033 -7.8716 -7.8716 -7.8588 -7.8588 -7.8166 -7.8166 -7.7974 -7.7974 -6.0498 -6.0498 -6.0208 -6.0208 -5.9643 -5.9643 -5.9165 -5.9165 -5.8100 -5.8100 -5.8021 -5.8021 -5.7307 -5.7307 -5.7236 -5.7236 -3.2235 -3.2235 -3.0905 -3.0905 -2.4514 -2.4514 -2.3620 -2.3620 -0.5720 -0.5720 -0.4827 -0.4827 0.5712 0.5712 0.7146 0.7146 3.8143 3.8143 3.9062 3.9062 4.4011 4.4011 4.4724 4.4724 4.8863 4.8863 4.9554 4.9554 4.9848 4.9848 5.1656 5.1656 5.2849 5.2849 5.3827 5.3827 5.7048 5.7048 5.7404 5.7404 6.7575 6.7575 6.9766 6.9766 7.3116 7.3116 7.5591 7.5591 7.5946 7.5946 7.9456 7.9456 8.1187 8.1187 8.4124 8.4124 8.4633 8.4633 8.5819 8.5819 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 48084 PWs) bands (ev): -39.5801 -39.5801 -39.5801 -39.5801 -39.5773 -39.5773 -39.5773 -39.5773 -21.1217 -21.1217 -21.1102 -21.1102 -21.1071 -21.1071 -21.0959 -21.0959 -7.8910 -7.8910 -7.8696 -7.8696 -7.8381 -7.8381 -7.7978 -7.7978 -6.0674 -6.0674 -6.0079 -6.0079 -5.9410 -5.9410 -5.9270 -5.9270 -5.8955 -5.8955 -5.8446 -5.8446 -5.7963 -5.7963 -5.7237 -5.7237 -3.4191 -3.4191 -3.1794 -3.1794 -1.8083 -1.8083 -1.7734 -1.7734 -1.2924 -1.2924 -1.2720 -1.2720 1.5549 1.5549 1.6114 1.6114 3.2602 3.2602 3.4952 3.4952 3.5802 3.5802 4.0474 4.0474 4.1973 4.1973 4.3526 4.3526 4.9903 4.9903 5.4442 5.4442 5.6087 5.6087 5.7518 5.7518 5.8085 5.8085 5.8469 5.8469 5.9211 5.9211 5.9509 5.9509 7.2878 7.2878 7.3557 7.3557 7.6229 7.6229 8.1092 8.1092 8.3090 8.3090 8.4646 8.4646 8.7494 8.7494 8.8204 8.8205 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1300 ( 48074 PWs) bands (ev): -39.5801 -39.5801 -39.5801 -39.5801 -39.5773 -39.5773 -39.5773 -39.5773 -21.1199 -21.1199 -21.1153 -21.1153 -21.1021 -21.1021 -21.0975 -21.0975 -7.8878 -7.8878 -7.8782 -7.8782 -7.8248 -7.8248 -7.8058 -7.8058 -6.0534 -6.0534 -6.0144 -6.0144 -5.9552 -5.9552 -5.9375 -5.9375 -5.8838 -5.8838 -5.8397 -5.8397 -5.7854 -5.7854 -5.7352 -5.7352 -3.3618 -3.3618 -3.2422 -3.2422 -1.7946 -1.7946 -1.7772 -1.7772 -1.2909 -1.2909 -1.2807 -1.2807 1.5864 1.5864 1.6144 1.6144 3.2587 3.2587 3.3605 3.3605 3.7107 3.7107 3.9219 3.9219 4.2914 4.2914 4.3599 4.3599 5.1422 5.1422 5.4082 5.4082 5.5567 5.5567 5.6541 5.6541 5.8042 5.8042 5.8213 5.8213 5.8881 5.8881 5.9709 5.9709 7.1105 7.1105 7.1497 7.1497 7.9232 7.9232 8.1930 8.1930 8.2784 8.2784 8.3577 8.3577 8.8423 8.8423 9.0906 9.0906 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2085-0.0000 ( 48002 PWs) bands (ev): -39.5801 -39.5801 -39.5801 -39.5801 -39.5773 -39.5773 -39.5773 -39.5773 -21.1180 -21.1180 -21.1107 -21.1107 -21.1066 -21.1066 -21.0995 -21.0995 -7.8830 -7.8830 -7.8656 -7.8656 -7.8393 -7.8393 -7.8143 -7.8143 -6.0758 -6.0758 -6.0005 -6.0005 -5.9859 -5.9859 -5.9208 -5.9208 -5.8697 -5.8697 -5.8323 -5.8323 -5.7837 -5.7837 -5.7468 -5.7468 -3.1704 -3.1704 -2.9621 -2.9621 -2.5251 -2.5251 -2.3769 -2.3769 -0.5155 -0.5155 -0.3657 -0.3657 0.6289 0.6289 0.8742 0.8742 3.7054 3.7054 3.9591 3.9591 4.2776 4.2776 4.3852 4.3852 4.4592 4.4592 4.7078 4.7078 4.8273 4.8273 4.9053 4.9053 5.1663 5.1663 5.3599 5.3599 5.5465 5.5465 5.7794 5.7794 6.2508 6.2508 6.6671 6.6671 6.6962 6.6962 7.3115 7.3115 7.5515 7.5515 7.8203 7.8203 7.9023 7.9023 8.1087 8.1087 8.4502 8.4502 8.6232 8.6232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2085 0.1300 ( 48039 PWs) bands (ev): -39.5801 -39.5801 -39.5801 -39.5801 -39.5773 -39.5773 -39.5773 -39.5773 -21.1168 -21.1168 -21.1137 -21.1137 -21.1037 -21.1037 -21.1006 -21.1006 -7.8796 -7.8796 -7.8714 -7.8714 -7.8317 -7.8317 -7.8197 -7.8197 -6.0612 -6.0612 -6.0251 -6.0251 -5.9660 -5.9660 -5.9349 -5.9349 -5.8653 -5.8653 -5.8428 -5.8428 -5.7720 -5.7720 -5.7487 -5.7487 -3.1207 -3.1207 -3.0167 -3.0167 -2.4894 -2.4894 -2.4154 -2.4154 -0.4775 -0.4775 -0.4031 -0.4031 0.6966 0.6966 0.8190 0.8190 3.7587 3.7587 3.9192 3.9192 4.3329 4.3329 4.3815 4.3815 4.4980 4.4980 4.6863 4.6863 4.8363 4.8363 4.9869 4.9869 5.1082 5.1082 5.2476 5.2476 5.4895 5.4895 5.6037 5.6037 6.3177 6.3177 6.5019 6.5019 6.8004 6.8004 7.0995 7.0995 7.5593 7.5593 7.7870 7.7870 8.2832 8.2832 8.4236 8.4236 8.5802 8.5802 8.8586 8.8586 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1486 0.1486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 48072 PWs) bands (ev): -39.5792 -39.5792 -39.5792 -39.5792 -39.5781 -39.5781 -39.5781 -39.5781 -21.1114 -21.1114 -21.1070 -21.1070 -21.0975 -21.0975 -21.0932 -21.0932 -7.8950 -7.8950 -7.8920 -7.8920 -7.8694 -7.8694 -7.8654 -7.8654 -6.1377 -6.1377 -6.0958 -6.0958 -5.9908 -5.9908 -5.9791 -5.9791 -5.9020 -5.9020 -5.8624 -5.8624 -5.7605 -5.7605 -5.7253 -5.7253 -3.0883 -3.0883 -3.0061 -3.0061 -1.7634 -1.7634 -1.7458 -1.7458 -1.5072 -1.5072 -1.5056 -1.5056 1.5623 1.5623 1.5844 1.5844 3.0885 3.0885 3.1896 3.1896 3.8138 3.8138 3.9190 3.9190 4.2333 4.2333 4.4428 4.4428 4.5846 4.5846 4.7121 4.7121 5.5862 5.5862 5.6019 5.6019 5.7009 5.7009 5.7087 5.7087 6.2935 6.2935 6.3778 6.3778 6.9605 6.9605 6.9716 6.9716 7.4648 7.4648 7.4868 7.4868 8.1639 8.1639 8.1861 8.1861 8.2849 8.2849 8.8037 8.8037 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1300 ( 48065 PWs) bands (ev): -39.5792 -39.5792 -39.5792 -39.5792 -39.5781 -39.5781 -39.5781 -39.5781 -21.1105 -21.1105 -21.1084 -21.1084 -21.0961 -21.0961 -21.0940 -21.0940 -7.8932 -7.8932 -7.8917 -7.8917 -7.8696 -7.8696 -7.8676 -7.8676 -6.1253 -6.1253 -6.1033 -6.1033 -5.9984 -5.9984 -5.9807 -5.9807 -5.8979 -5.8979 -5.8688 -5.8688 -5.7490 -5.7490 -5.7298 -5.7298 -3.0679 -3.0679 -3.0268 -3.0268 -1.7598 -1.7598 -1.7510 -1.7510 -1.5080 -1.5080 -1.5069 -1.5069 1.5657 1.5657 1.5774 1.5774 3.2395 3.2395 3.3195 3.3195 3.6220 3.6220 3.6370 3.6370 4.4298 4.4298 4.5332 4.5332 4.6150 4.6150 4.7284 4.7284 5.4975 5.4975 5.5342 5.5342 5.7124 5.7124 5.7463 5.7463 6.1939 6.1939 6.2822 6.2822 6.6116 6.6116 6.6507 6.6507 7.9569 7.9569 8.0280 8.0280 8.2370 8.2370 8.2984 8.2984 8.6391 8.6391 8.8743 8.8743 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2085-0.0000 ( 48118 PWs) bands (ev): -39.5792 -39.5792 -39.5792 -39.5792 -39.5782 -39.5782 -39.5781 -39.5781 -21.1079 -21.1079 -21.1035 -21.1035 -21.1010 -21.1010 -21.0967 -21.0967 -7.8937 -7.8937 -7.8859 -7.8859 -7.8702 -7.8702 -7.8663 -7.8663 -6.1129 -6.1129 -6.0776 -6.0776 -6.0252 -6.0252 -6.0090 -6.0090 -5.8574 -5.8574 -5.8256 -5.8256 -5.7819 -5.7819 -5.7542 -5.7542 -2.9926 -2.9926 -2.9167 -2.9167 -2.5732 -2.5732 -2.5133 -2.5133 -0.3328 -0.3328 -0.2718 -0.2718 0.9356 0.9356 1.0394 1.0394 3.4637 3.4637 3.6911 3.6911 4.2201 4.2201 4.2511 4.2511 4.3402 4.3402 4.3630 4.3630 4.4705 4.4705 4.6533 4.6533 5.0637 5.0637 5.1740 5.1740 5.3178 5.3178 5.5421 5.5421 5.6080 5.6080 5.7838 5.7838 6.1113 6.1113 6.3336 6.3336 7.9155 7.9155 8.1172 8.1172 8.1425 8.1425 8.3761 8.3761 8.7016 8.7016 9.1026 9.1030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2085 0.1300 ( 48081 PWs) bands (ev): -39.5792 -39.5792 -39.5792 -39.5792 -39.5781 -39.5781 -39.5781 -39.5781 -21.1072 -21.1072 -21.1053 -21.1053 -21.0992 -21.0992 -21.0974 -21.0974 -7.8915 -7.8915 -7.8875 -7.8875 -7.8696 -7.8696 -7.8676 -7.8676 -6.1056 -6.1056 -6.0886 -6.0886 -6.0179 -6.0179 -6.0082 -6.0082 -5.8573 -5.8573 -5.8382 -5.8382 -5.7714 -5.7714 -5.7567 -5.7567 -2.9733 -2.9733 -2.9354 -2.9354 -2.5592 -2.5592 -2.5293 -2.5293 -0.3191 -0.3191 -0.2886 -0.2886 0.9601 0.9601 1.0119 1.0119 3.5963 3.5963 3.7612 3.7612 4.0750 4.0750 4.1989 4.1989 4.3669 4.3669 4.4553 4.4553 4.5679 4.5679 4.6643 4.6643 4.9555 4.9555 5.0319 5.0319 5.2554 5.2554 5.3519 5.3519 5.6340 5.6340 5.6551 5.6551 6.2797 6.2797 6.4275 6.4275 7.7680 7.7680 8.0489 8.0489 8.2284 8.2284 8.5090 8.5090 8.9077 8.9077 9.2166 9.2167 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9763 0.9763 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 6.4781 ev ! total energy = -405.55448995 Ry Harris-Foulkes estimate = -405.55448995 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.48337565 Ry hartree contribution = 46.33968811 Ry xc contribution = -148.99261935 Ry ewald contribution = -261.41799259 Ry smearing contrib. (-TS) = -0.00019048 Ry convergence has been achieved in 10 iterations Writing output data file BaLiGe2.save init_run : 5.84s CPU 6.02s WALL ( 1 calls) electrons : 149.79s CPU 151.95s WALL ( 1 calls) Called by init_run: wfcinit : 5.20s CPU 5.26s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 129.37s CPU 130.20s WALL ( 11 calls) sum_band : 18.82s CPU 19.58s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.15s CPU 0.16s WALL ( 11 calls) newd : 1.35s CPU 1.94s WALL ( 11 calls) mix_rho : 0.12s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.62s WALL ( 276 calls) cegterg : 121.44s CPU 122.17s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.84s WALL ( 132 calls) addusdens : 0.92s CPU 1.51s WALL ( 11 calls) Called by *egterg: h_psi : 91.76s CPU 92.47s WALL ( 611 calls) s_psi : 5.13s CPU 5.08s WALL ( 611 calls) g_psi : 0.21s CPU 0.19s WALL ( 467 calls) cdiaghg : 11.59s CPU 11.59s WALL ( 587 calls) cegterg:over : 5.84s CPU 5.92s WALL ( 467 calls) cegterg:upda : 5.32s CPU 5.32s WALL ( 467 calls) cegterg:last : 1.98s CPU 1.97s WALL ( 132 calls) cdiaghg:chol : 0.57s CPU 0.53s WALL ( 587 calls) cdiaghg:inve : 0.36s CPU 0.37s WALL ( 587 calls) cdiaghg:para : 0.71s CPU 0.75s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 79.98s CPU 80.66s WALL ( 611 calls) h_psi:vnl : 11.22s CPU 11.29s WALL ( 611 calls) add_vuspsi : 5.44s CPU 5.47s WALL ( 611 calls) General routines calbec : 7.74s CPU 7.77s WALL ( 743 calls) fft : 0.24s CPU 0.30s WALL ( 211 calls) fftw : 89.63s CPU 90.46s WALL ( 172836 calls) Parallel routines fft_scatter : 40.78s CPU 41.34s WALL ( 173047 calls) PWSCF : 2m46.27s CPU 2m51.28s WALL This run was terminated on: 23:32:58 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=