Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:49 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 50 13 3388 3388 483 Max 51 51 14 3397 3397 494 Sum 1813 1813 499 122081 122081 17687 bravais-lattice index = 14 lattice parameter (alat) = 8.0200 a.u. unit-cell volume = 864.9503 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 8.019997 celldm(2)= 1.000000 celldm(3)= 1.936145 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 1.936145 ) 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 0.516490 ) PseudoPot. # 1 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 PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with 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 [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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1721634), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1721634), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1721634), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1721634), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1721634), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1721634), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1721634), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1721634), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1721634), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1721634), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1721634), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1721634), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 122081 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 854, 52) NL pseudopotentials 1.25 Mb ( 427, 192) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3395) G-vector shells 0.01 Mb ( 1625) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.71 Mb ( 854, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.30 Mb ( 192, 2, 52) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.97362, renormalised to 44.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.4 secs total energy = -378.72794637 Ry Harris-Foulkes estimate = -379.06379992 Ry estimated scf accuracy < 0.45027746 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.6 total cpu time spent up to now is 17.0 secs total energy = -378.52528417 Ry Harris-Foulkes estimate = -379.41505062 Ry estimated scf accuracy < 2.76352876 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.5 total cpu time spent up to now is 22.6 secs total energy = -378.96535798 Ry Harris-Foulkes estimate = -378.98694181 Ry estimated scf accuracy < 0.06492299 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 2.1 total cpu time spent up to now is 27.7 secs total energy = -378.97542198 Ry Harris-Foulkes estimate = -378.97673197 Ry estimated scf accuracy < 0.00293310 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.67E-06, avg # of iterations = 5.7 total cpu time spent up to now is 34.8 secs total energy = -378.97623355 Ry Harris-Foulkes estimate = -378.97652705 Ry estimated scf accuracy < 0.00063662 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 2.0 total cpu time spent up to now is 40.1 secs total energy = -378.97636226 Ry Harris-Foulkes estimate = -378.97638774 Ry estimated scf accuracy < 0.00006384 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 2.5 total cpu time spent up to now is 45.0 secs total energy = -378.97637493 Ry Harris-Foulkes estimate = -378.97637501 Ry estimated scf accuracy < 0.00000059 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.7 total cpu time spent up to now is 51.6 secs total energy = -378.97637540 Ry Harris-Foulkes estimate = -378.97637543 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 56.5 secs total energy = -378.97637541 Ry Harris-Foulkes estimate = -378.97637542 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-11, avg # of iterations = 2.2 total cpu time spent up to now is 61.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15273 PWs) bands (ev): -40.6835 -40.6835 -40.6690 -40.6690 -40.4943 -40.4943 -40.4937 -40.4937 -3.7151 -3.7151 -2.9204 -2.9204 -2.0231 -2.0231 -2.0105 -2.0105 -2.0093 -2.0093 -2.0017 -2.0017 -1.7301 -1.7301 -1.6650 -1.6650 -1.6646 -1.6646 -1.5878 -1.5878 -1.5576 -1.5576 -1.5497 -1.5497 0.5349 0.5349 4.6070 4.6070 5.2936 5.2936 5.3234 5.3234 5.5755 5.5755 5.8767 5.8767 5.8975 5.8975 7.3297 7.3297 7.7676 7.7676 7.8028 7.8029 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 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 0.0000 0.1722 ( 15230 PWs) bands (ev): -40.6835 -40.6835 -40.6690 -40.6690 -40.4943 -40.4943 -40.4937 -40.4937 -3.6329 -3.6329 -3.0655 -3.0655 -2.0234 -2.0234 -2.0208 -2.0208 -2.0108 -2.0108 -2.0093 -2.0093 -1.7415 -1.7415 -1.6646 -1.6646 -1.6640 -1.6640 -1.5871 -1.5871 -1.5579 -1.5579 -1.5521 -1.5521 1.1522 1.1522 2.9070 2.9070 5.4312 5.4312 5.4594 5.4594 5.7304 5.7304 5.7544 5.7544 7.1042 7.1043 7.6274 7.6275 7.6675 7.6675 7.7437 7.7437 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 0.9288 0.9288 0.6219 0.6219 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 0.1650-0.0000 ( 15213 PWs) bands (ev): -40.6822 -40.6822 -40.6689 -40.6689 -40.4948 -40.4948 -40.4943 -40.4943 -3.5626 -3.5626 -2.8312 -2.8312 -2.0368 -2.0368 -2.0103 -2.0103 -1.9989 -1.9989 -1.9619 -1.9619 -1.7224 -1.7224 -1.6583 -1.6583 -1.6480 -1.6480 -1.5814 -1.5814 -1.5600 -1.5600 -1.5430 -1.5430 0.6996 0.6996 3.6325 3.6325 4.6456 4.6456 4.6832 4.6832 5.0286 5.0286 5.4733 5.4733 5.7500 5.7500 7.0477 7.0477 7.8989 7.8989 8.5630 8.5630 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 0.3718 0.3718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1722 ( 15249 PWs) bands (ev): -40.6822 -40.6822 -40.6690 -40.6690 -40.4948 -40.4948 -40.4943 -40.4943 -3.4814 -3.4814 -2.9636 -2.9636 -2.0399 -2.0399 -2.0126 -2.0126 -1.9996 -1.9996 -1.9748 -1.9748 -1.7314 -1.7314 -1.6586 -1.6586 -1.6509 -1.6509 -1.5831 -1.5831 -1.5641 -1.5641 -1.5465 -1.5465 1.2847 1.2847 2.9777 2.9777 4.0275 4.0275 4.5718 4.5718 4.8560 4.8560 5.2180 5.2180 7.0352 7.0352 7.6926 7.6926 7.8848 7.8848 8.6228 8.6229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 15246 PWs) bands (ev): -40.6790 -40.6790 -40.6692 -40.6692 -40.4962 -40.4962 -40.4956 -40.4956 -3.1637 -3.1637 -2.6488 -2.6488 -2.0385 -2.0385 -2.0094 -2.0094 -1.9609 -1.9609 -1.8797 -1.8797 -1.6907 -1.6907 -1.6553 -1.6553 -1.6301 -1.6301 -1.6029 -1.6029 -1.5331 -1.5331 -1.3987 -1.3987 1.1114 1.1114 1.9112 1.9112 3.0778 3.0778 3.9114 3.9114 4.7478 4.7478 4.8134 4.8134 5.9503 5.9503 6.7949 6.7949 7.7385 7.7385 8.1546 8.1546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1722 ( 15267 PWs) bands (ev): -40.6790 -40.6790 -40.6692 -40.6692 -40.4962 -40.4962 -40.4956 -40.4956 -3.0929 -3.0929 -2.7350 -2.7350 -2.0392 -2.0392 -2.0102 -2.0102 -1.9625 -1.9625 -1.8879 -1.8879 -1.6931 -1.6931 -1.6559 -1.6559 -1.6331 -1.6331 -1.6005 -1.6005 -1.5320 -1.5320 -1.4482 -1.4482 1.4714 1.4714 2.0136 2.0136 3.0728 3.0728 3.6984 3.6984 4.0943 4.0943 4.5230 4.5230 5.9991 5.9991 7.3550 7.3550 8.0345 8.0345 8.4036 8.4036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 15260 PWs) bands (ev): -40.6757 -40.6757 -40.6701 -40.6701 -40.4973 -40.4973 -40.4966 -40.4966 -2.7741 -2.7741 -2.5491 -2.5491 -2.0283 -2.0283 -2.0160 -2.0160 -1.9090 -1.9090 -1.7849 -1.7849 -1.6801 -1.6801 -1.6603 -1.6603 -1.6313 -1.6313 -1.5459 -1.5459 -1.3876 -1.3876 -1.1416 -1.1416 0.6403 0.6403 1.1889 1.1889 2.5990 2.5990 3.4839 3.4839 3.7686 3.7686 4.4354 4.4354 6.1642 6.1642 7.2562 7.2562 7.5633 7.5633 8.0343 8.0343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1722 ( 15263 PWs) bands (ev): -40.6757 -40.6757 -40.6701 -40.6701 -40.4973 -40.4973 -40.4966 -40.4966 -2.7365 -2.7365 -2.5824 -2.5824 -2.0278 -2.0278 -2.0161 -2.0161 -1.9096 -1.9096 -1.7867 -1.7867 -1.6806 -1.6806 -1.6601 -1.6601 -1.6320 -1.6320 -1.5463 -1.5463 -1.3572 -1.3572 -1.2104 -1.2104 0.7147 0.7147 1.0306 1.0306 3.0327 3.0327 3.6704 3.6704 4.0054 4.0054 4.1345 4.1345 5.0638 5.0638 6.9938 6.9938 7.3097 7.3097 8.1136 8.1136 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 = 0.1429 0.2474-0.0000 ( 15253 PWs) bands (ev): -40.6799 -40.6799 -40.6691 -40.6691 -40.4958 -40.4958 -40.4952 -40.4952 -3.2841 -3.2841 -2.6948 -2.6948 -2.0389 -2.0389 -2.0062 -2.0062 -1.9797 -1.9797 -1.9069 -1.9069 -1.7025 -1.7025 -1.6572 -1.6572 -1.6251 -1.6251 -1.5995 -1.5995 -1.5454 -1.5454 -1.4581 -1.4581 0.9953 0.9953 2.4597 2.4597 3.4675 3.4675 3.8458 3.8458 4.6811 4.6811 5.0155 5.0155 6.1573 6.1573 6.8993 6.8993 7.8470 7.8470 8.3755 8.3755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1722 ( 15264 PWs) bands (ev): -40.6799 -40.6799 -40.6691 -40.6691 -40.4958 -40.4958 -40.4952 -40.4952 -3.2069 -3.2069 -2.7993 -2.7993 -2.0406 -2.0406 -2.0073 -2.0073 -1.9794 -1.9794 -1.9204 -1.9204 -1.7077 -1.7077 -1.6573 -1.6573 -1.6266 -1.6266 -1.5985 -1.5985 -1.5474 -1.5474 -1.4906 -1.4906 1.4893 1.4893 2.4780 2.4780 3.2746 3.2746 3.7542 3.7542 4.0276 4.0276 4.4353 4.4353 6.9188 6.9188 7.8755 7.8755 8.0817 8.0817 8.3753 8.3753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 15273 PWs) bands (ev): -40.6765 -40.6765 -40.6697 -40.6697 -40.4970 -40.4970 -40.4964 -40.4964 -2.8715 -2.8715 -2.5607 -2.5607 -2.0349 -2.0349 -2.0005 -2.0005 -1.9310 -1.9310 -1.8276 -1.8276 -1.6741 -1.6741 -1.6557 -1.6557 -1.6326 -1.6326 -1.5624 -1.5624 -1.4847 -1.4847 -1.1920 -1.1920 1.1175 1.1175 1.2903 1.2903 2.6174 2.6174 3.0607 3.0607 4.0916 4.0916 4.4211 4.4211 6.3529 6.3529 7.0493 7.0493 7.1495 7.1495 8.3410 8.3410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1722 ( 15280 PWs) bands (ev): -40.6765 -40.6765 -40.6697 -40.6697 -40.4970 -40.4970 -40.4964 -40.4964 -2.8194 -2.8194 -2.6111 -2.6111 -2.0347 -2.0347 -2.0007 -2.0007 -1.9311 -1.9311 -1.8308 -1.8308 -1.6745 -1.6745 -1.6549 -1.6549 -1.6340 -1.6340 -1.5601 -1.5601 -1.4702 -1.4702 -1.2651 -1.2651 1.2198 1.2198 1.2892 1.2892 2.9676 2.9676 3.2005 3.2005 3.7456 3.7456 4.0583 4.0583 5.7803 5.7803 7.4704 7.4704 7.5922 7.5922 8.6493 8.6493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 15269 PWs) bands (ev): -40.6744 -40.6744 -40.6706 -40.6706 -40.4976 -40.4976 -40.4969 -40.4969 -2.6625 -2.6625 -2.5312 -2.5312 -2.0335 -2.0335 -1.9980 -1.9980 -1.9023 -1.9023 -1.7859 -1.7859 -1.6763 -1.6763 -1.6554 -1.6554 -1.6299 -1.6299 -1.5450 -1.5450 -1.2276 -1.2276 -1.0673 -1.0673 0.5063 0.5063 1.0065 1.0065 2.8071 2.8071 2.9069 2.9069 3.5433 3.5433 3.9761 3.9761 6.2606 6.2606 7.1579 7.1579 7.4450 7.4450 8.3295 8.3295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1722 ( 15301 PWs) bands (ev): -40.6744 -40.6744 -40.6707 -40.6707 -40.4976 -40.4976 -40.4969 -40.4969 -2.6383 -2.6383 -2.5520 -2.5520 -2.0330 -2.0330 -1.9979 -1.9979 -1.9009 -1.9009 -1.7894 -1.7894 -1.6772 -1.6772 -1.6555 -1.6555 -1.6297 -1.6297 -1.5455 -1.5455 -1.2025 -1.2025 -1.1001 -1.1001 0.5223 0.5223 0.8589 0.8589 2.9890 2.9890 3.2354 3.2354 3.5881 3.5881 3.9394 3.9394 5.6655 5.6655 6.7039 6.7039 7.3683 7.3683 8.2062 8.2062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 15311 PWs) bands (ev): -40.6737 -40.6737 -40.6711 -40.6711 -40.4978 -40.4978 -40.4970 -40.4970 -2.6182 -2.6182 -2.5205 -2.5205 -2.0379 -2.0379 -1.9746 -1.9746 -1.9120 -1.9120 -1.8012 -1.8012 -1.6664 -1.6664 -1.6517 -1.6517 -1.6245 -1.6245 -1.5543 -1.5543 -1.2156 -1.2156 -0.9704 -0.9704 0.6537 0.6537 0.9069 0.9069 2.2588 2.2588 3.0260 3.0260 3.5473 3.5473 3.8753 3.8753 5.4491 5.4491 7.5215 7.5215 7.6021 7.6021 9.0756 9.0756 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 0.7779 0.7779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1722 ( 15279 PWs) bands (ev): -40.6737 -40.6737 -40.6710 -40.6710 -40.4977 -40.4977 -40.4970 -40.4970 -2.6000 -2.6000 -2.5369 -2.5369 -2.0371 -2.0371 -1.9748 -1.9748 -1.9108 -1.9108 -1.8028 -1.8028 -1.6675 -1.6675 -1.6521 -1.6521 -1.6242 -1.6242 -1.5542 -1.5542 -1.1850 -1.1850 -1.0046 -1.0046 0.6386 0.6386 0.8063 0.8063 2.4589 2.4589 3.0594 3.0594 3.4796 3.4796 4.0188 4.0188 6.0607 6.0607 6.5005 6.5005 6.9565 6.9565 8.2777 8.2777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1722 ( 15249 PWs) bands (ev): -40.6822 -40.6822 -40.6690 -40.6690 -40.4948 -40.4948 -40.4943 -40.4943 -3.4808 -3.4808 -2.9648 -2.9648 -2.0405 -2.0405 -2.0117 -2.0117 -1.9987 -1.9987 -1.9764 -1.9764 -1.7316 -1.7316 -1.6585 -1.6585 -1.6504 -1.6504 -1.5802 -1.5802 -1.5655 -1.5655 -1.5472 -1.5472 1.2952 1.2952 2.9178 2.9178 4.1668 4.1668 4.4721 4.4721 4.8366 4.8366 5.2489 5.2489 7.3028 7.3028 7.3894 7.3894 7.9493 7.9493 8.4473 8.4473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1722 ( 15267 PWs) bands (ev): -40.6790 -40.6790 -40.6692 -40.6692 -40.4962 -40.4962 -40.4956 -40.4956 -3.0885 -3.0885 -2.7415 -2.7415 -2.0404 -2.0404 -2.0096 -2.0096 -1.9579 -1.9579 -1.8964 -1.8964 -1.6955 -1.6955 -1.6549 -1.6549 -1.6316 -1.6316 -1.6015 -1.6015 -1.5317 -1.5317 -1.4402 -1.4402 1.5220 1.5220 2.0183 2.0183 2.8756 2.8756 3.7617 3.7617 4.0865 4.0865 4.5354 4.5354 6.7913 6.7913 7.0184 7.0184 7.4040 7.4040 8.4549 8.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1722 ( 15263 PWs) bands (ev): -40.6757 -40.6757 -40.6701 -40.6701 -40.4973 -40.4973 -40.4966 -40.4966 -2.7304 -2.7304 -2.5884 -2.5884 -2.0289 -2.0289 -2.0155 -2.0155 -1.9057 -1.9057 -1.7931 -1.7931 -1.6811 -1.6811 -1.6602 -1.6602 -1.6308 -1.6308 -1.5478 -1.5478 -1.3800 -1.3800 -1.1810 -1.1810 0.6731 0.6731 1.1095 1.1095 2.9544 2.9544 3.6682 3.6682 3.8068 3.8068 4.1376 4.1376 5.7655 5.7655 6.5390 6.5390 7.1816 7.1816 8.1490 8.1490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1722 ( 15280 PWs) bands (ev): -40.6765 -40.6765 -40.6697 -40.6697 -40.4970 -40.4970 -40.4964 -40.4964 -2.8154 -2.8154 -2.6156 -2.6156 -2.0351 -2.0351 -2.0009 -2.0009 -1.9276 -1.9276 -1.8367 -1.8367 -1.6752 -1.6752 -1.6550 -1.6550 -1.6331 -1.6331 -1.5615 -1.5615 -1.4762 -1.4762 -1.2536 -1.2536 1.1434 1.1434 1.4096 1.4096 2.8254 2.8254 3.2441 3.2441 3.8205 3.8205 3.9300 3.9300 6.4435 6.4435 6.8592 6.8592 7.6677 7.6677 8.0727 8.0727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4661 ev ! total energy = -378.97637542 Ry Harris-Foulkes estimate = -378.97637542 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -241.08136531 Ry hartree contribution = 150.45756445 Ry xc contribution = -121.17702328 Ry ewald contribution = -167.17542910 Ry smearing contrib. (-TS) = -0.00012217 Ry convergence has been achieved in 10 iterations Writing output data file Li2ZnSi.save init_run : 2.86s CPU 2.97s WALL ( 1 calls) electrons : 55.68s CPU 56.16s WALL ( 1 calls) Called by init_run: wfcinit : 2.48s CPU 2.51s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 46.39s CPU 46.76s WALL ( 10 calls) sum_band : 8.02s CPU 8.07s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 1.25s CPU 1.29s WALL ( 11 calls) mix_rho : 0.07s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.34s WALL ( 420 calls) cegterg : 42.36s CPU 42.63s WALL ( 200 calls) Called by sum_band: sum_band:bec : 0.93s CPU 0.92s WALL ( 200 calls) addusdens : 1.03s CPU 1.03s WALL ( 10 calls) Called by *egterg: h_psi : 31.32s CPU 31.55s WALL ( 830 calls) s_psi : 2.80s CPU 2.75s WALL ( 830 calls) g_psi : 0.10s CPU 0.09s WALL ( 610 calls) cdiaghg : 4.58s CPU 4.64s WALL ( 810 calls) cegterg:over : 1.64s CPU 1.65s WALL ( 610 calls) cegterg:upda : 1.67s CPU 1.69s WALL ( 610 calls) cegterg:last : 0.49s CPU 0.52s WALL ( 200 calls) cdiaghg:chol : 0.29s CPU 0.28s WALL ( 810 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 810 calls) cdiaghg:para : 0.29s CPU 0.27s WALL ( 1620 calls) Called by h_psi: h_psi:vloc : 27.04s CPU 27.26s WALL ( 830 calls) h_psi:vnl : 4.08s CPU 4.14s WALL ( 830 calls) add_vuspsi : 2.08s CPU 2.13s WALL ( 830 calls) General routines calbec : 2.68s CPU 2.70s WALL ( 1030 calls) fft : 0.09s CPU 0.09s WALL ( 205 calls) fftw : 30.08s CPU 30.45s WALL ( 138964 calls) Parallel routines fft_scatter : 8.46s CPU 8.94s WALL ( 139169 calls) PWSCF : 1m 2.85s CPU 1m 4.50s WALL This run was terminated on: 20:16:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=