Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:28:54 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 Ga.rel-pbe-dnl-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 102 85 24 2350 1775 274 Max 104 86 25 2351 1794 277 Sum 3705 3077 877 84619 64275 9901 bravais-lattice index = 14 lattice parameter (alat) = 13.8876 a.u. unit-cell volume = 1345.5960 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 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)= 13.887596 celldm(2)= 1.000000 celldm(3)= 0.502381 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.502381 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.990520 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 Zr 4.00 91.22400 Zr( 1.00) Ga 13.00 69.72300 Ga( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3317533), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6635067), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.9952600), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3317533), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6635067), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.9952600), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3317533), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6635067), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.9952600), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 84619 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 64275 G-vectors FFT dimensions: ( 64, 64, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 450, 92) NL pseudopotentials 0.80 Mb ( 225, 232) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2351) G-vector shells 0.01 Mb ( 1066) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 450, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.65 Mb ( 232, 2, 92) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 75.97617, renormalised to 76.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.4 secs total energy = -743.24095350 Ry Harris-Foulkes estimate = -743.34754745 Ry estimated scf accuracy < 0.17659284 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 3.1 total cpu time spent up to now is 13.2 secs total energy = -743.24325692 Ry Harris-Foulkes estimate = -743.30592489 Ry estimated scf accuracy < 0.11024376 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 4.6 total cpu time spent up to now is 17.1 secs total energy = -743.26184452 Ry Harris-Foulkes estimate = -743.30974960 Ry estimated scf accuracy < 0.15459095 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 3.6 total cpu time spent up to now is 20.5 secs total energy = -743.28355761 Ry Harris-Foulkes estimate = -743.28479050 Ry estimated scf accuracy < 0.00219279 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-06, avg # of iterations = 5.8 total cpu time spent up to now is 26.6 secs total energy = -743.28517376 Ry Harris-Foulkes estimate = -743.28544149 Ry estimated scf accuracy < 0.00074476 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.80E-07, avg # of iterations = 2.8 total cpu time spent up to now is 29.8 secs total energy = -743.28524968 Ry Harris-Foulkes estimate = -743.28528379 Ry estimated scf accuracy < 0.00010505 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 4.8 total cpu time spent up to now is 34.0 secs total energy = -743.28528042 Ry Harris-Foulkes estimate = -743.28528833 Ry estimated scf accuracy < 0.00003109 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-08, avg # of iterations = 2.7 total cpu time spent up to now is 36.9 secs total energy = -743.28528355 Ry Harris-Foulkes estimate = -743.28528402 Ry estimated scf accuracy < 0.00000106 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 6.3 total cpu time spent up to now is 42.4 secs total energy = -743.28528439 Ry Harris-Foulkes estimate = -743.28528472 Ry estimated scf accuracy < 0.00000129 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 45.5 secs total energy = -743.28528451 Ry Harris-Foulkes estimate = -743.28528452 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-11, avg # of iterations = 5.4 total cpu time spent up to now is 50.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8055 PWs) bands (ev): -5.0970 -5.0970 -5.0956 -5.0956 -5.0457 -5.0457 -5.0229 -5.0229 -5.0027 -5.0027 -4.9985 -4.9985 -4.9928 -4.9928 -4.9839 -4.9839 -4.6231 -4.6231 -4.6075 -4.6075 -4.6011 -4.6011 -4.6002 -4.6002 -4.5484 -4.5484 -4.5432 -4.5432 -4.5147 -4.5147 -4.5109 -4.5109 -4.4767 -4.4767 -4.4702 -4.4702 -4.4641 -4.4641 -4.4573 -4.4573 0.4840 0.4840 1.9869 1.9869 3.5774 3.5774 3.5779 3.5779 5.8470 5.8470 6.3384 6.3384 6.4524 6.4524 7.0532 7.0532 7.0556 7.0556 7.4274 7.4274 7.7474 7.7474 8.5918 8.5918 8.7669 8.7669 8.9474 8.9474 8.9508 8.9508 9.1213 9.1213 9.1870 9.1870 9.1870 9.1870 10.1993 10.1993 10.2779 10.2779 10.7077 10.7077 10.7521 10.7521 10.7694 10.7694 11.0127 11.0127 11.5286 11.5286 11.5989 11.5989 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 0.2578 0.2578 0.0028 0.0028 0.0028 0.0028 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 0.3318 ( 8048 PWs) bands (ev): -5.0955 -5.0955 -5.0926 -5.0926 -5.0410 -5.0410 -5.0281 -5.0281 -4.9999 -4.9999 -4.9998 -4.9998 -4.9884 -4.9884 -4.9827 -4.9827 -4.6208 -4.6208 -4.6108 -4.6108 -4.5997 -4.5997 -4.5990 -4.5990 -4.5450 -4.5450 -4.5405 -4.5405 -4.5098 -4.5098 -4.5078 -4.5078 -4.4756 -4.4756 -4.4720 -4.4720 -4.4612 -4.4612 -4.4563 -4.4563 0.8098 0.8098 2.0448 2.0448 3.8162 3.8162 3.8177 3.8177 6.1681 6.1681 6.5172 6.5172 6.5438 6.5438 7.1454 7.1454 7.1628 7.1628 7.5467 7.5467 7.6558 7.6558 8.3173 8.3173 8.4759 8.4759 8.4863 8.4863 8.9046 8.9046 9.0249 9.0249 9.0398 9.0398 9.0477 9.0477 9.0562 9.0562 9.5227 9.5227 10.6817 10.6817 10.7617 10.7617 10.9490 10.9490 11.0014 11.0014 11.5554 11.5554 11.7921 11.7923 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 0.9976 0.9976 0.9928 0.9928 0.9873 0.9873 0.9765 0.9765 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 0.6635 ( 8060 PWs) bands (ev): -5.0929 -5.0929 -5.0872 -5.0872 -5.0392 -5.0392 -5.0314 -5.0314 -5.0033 -5.0033 -4.9938 -4.9938 -4.9815 -4.9815 -4.9803 -4.9803 -4.6166 -4.6166 -4.6165 -4.6165 -4.6000 -4.6000 -4.5969 -4.5969 -4.5382 -4.5382 -4.5342 -4.5342 -4.5023 -4.5023 -4.5018 -4.5018 -4.4737 -4.4737 -4.4735 -4.4735 -4.4526 -4.4526 -4.4513 -4.4513 1.6769 1.6769 2.1488 2.1488 4.3690 4.3690 4.3823 4.3823 6.1313 6.1313 6.4015 6.4015 6.9418 6.9418 6.9670 6.9670 7.0225 7.0225 7.0374 7.0374 7.8795 7.8795 8.0953 8.0953 8.2089 8.2089 8.2247 8.2247 8.5799 8.5799 8.6305 8.6305 8.6427 8.6427 9.0339 9.0339 9.3690 9.3690 9.6902 9.6902 10.0250 10.0250 10.0908 10.0908 10.4481 10.4481 10.5180 10.5180 11.1545 11.1545 11.7048 11.7048 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 0.9953 0.9953 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 0.0000-0.9953 ( 8024 PWs) bands (ev): -5.0915 -5.0915 -5.0847 -5.0847 -5.0450 -5.0450 -5.0262 -5.0262 -5.0052 -5.0052 -4.9908 -4.9908 -4.9811 -4.9811 -4.9764 -4.9764 -4.6196 -4.6196 -4.6145 -4.6145 -4.6001 -4.6001 -4.5967 -4.5967 -4.5347 -4.5347 -4.5305 -4.5305 -4.4997 -4.4997 -4.4992 -4.4992 -4.4729 -4.4729 -4.4726 -4.4726 -4.4472 -4.4472 -4.4470 -4.4470 2.1956 2.1956 2.3874 2.3874 4.7166 4.7166 4.7477 4.7477 5.1392 5.1392 6.2704 6.2704 6.7670 6.7670 6.7854 6.7854 6.8835 6.8835 7.5795 7.5795 7.6052 7.6052 8.0919 8.0919 8.2872 8.2872 8.3154 8.3154 8.3508 8.3508 8.3818 8.3818 8.7787 8.7787 9.6535 9.6535 9.9105 9.9105 9.9271 9.9271 9.9747 9.9747 10.0097 10.0097 10.0484 10.0484 10.1069 10.1069 10.3962 10.3962 10.8708 10.8708 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 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 0.3333-0.0000 ( 8045 PWs) bands (ev): -5.0962 -5.0962 -5.0956 -5.0956 -5.0410 -5.0410 -5.0294 -5.0294 -5.0035 -5.0035 -5.0019 -5.0019 -4.9882 -4.9882 -4.9842 -4.9842 -4.6217 -4.6217 -4.6140 -4.6140 -4.5983 -4.5983 -4.5973 -4.5973 -4.5466 -4.5466 -4.5441 -4.5441 -4.5147 -4.5147 -4.5125 -4.5125 -4.4735 -4.4735 -4.4700 -4.4700 -4.4633 -4.4633 -4.4598 -4.4598 0.7899 0.7899 1.5296 1.5296 3.6439 3.6439 3.6803 3.6803 5.4113 5.4113 5.5600 5.5600 6.9133 6.9133 7.1139 7.1139 7.6991 7.6991 7.7757 7.7757 8.3258 8.3258 8.4103 8.4103 8.6823 8.6823 8.6986 8.6986 8.8017 8.8017 8.9238 8.9238 9.3733 9.3733 10.0898 10.0898 10.1153 10.1153 10.2535 10.2535 10.3279 10.3279 10.5462 10.5462 10.8399 10.8399 11.0549 11.0549 11.1008 11.1008 11.3688 11.3688 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 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 0.3333 0.3318 ( 8025 PWs) bands (ev): -5.0943 -5.0943 -5.0927 -5.0927 -5.0398 -5.0398 -5.0315 -5.0315 -5.0017 -5.0017 -5.0007 -5.0007 -4.9857 -4.9857 -4.9822 -4.9822 -4.6220 -4.6220 -4.6123 -4.6123 -4.5981 -4.5981 -4.5976 -4.5976 -4.5440 -4.5440 -4.5397 -4.5397 -4.5106 -4.5106 -4.5094 -4.5094 -4.4735 -4.4735 -4.4711 -4.4711 -4.4612 -4.4612 -4.4571 -4.4571 1.0900 1.0900 1.7231 1.7231 3.7419 3.7419 3.8378 3.8378 5.7839 5.7839 5.8145 5.8145 7.1313 7.1313 7.3558 7.3558 7.6817 7.6817 7.6969 7.6969 8.0639 8.0639 8.3361 8.3361 8.4232 8.4232 8.4560 8.4560 8.6192 8.6192 8.7830 8.7830 8.8740 8.8740 9.2923 9.2923 9.4924 9.4924 9.6030 9.6030 10.2440 10.2440 10.5827 10.5827 10.9645 10.9645 11.0966 11.0966 11.4229 11.4229 11.4583 11.4583 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 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 0.3333 0.6635 ( 8047 PWs) bands (ev): -5.0909 -5.0909 -5.0879 -5.0879 -5.0393 -5.0393 -5.0334 -5.0334 -5.0024 -5.0024 -4.9979 -4.9979 -4.9805 -4.9805 -4.9780 -4.9780 -4.6218 -4.6218 -4.6137 -4.6137 -4.5983 -4.5983 -4.5967 -4.5967 -4.5366 -4.5366 -4.5326 -4.5326 -4.5043 -4.5043 -4.5038 -4.5038 -4.4729 -4.4729 -4.4719 -4.4719 -4.4532 -4.4532 -4.4504 -4.4504 1.8590 1.8590 2.1224 2.1224 4.0693 4.0693 4.1609 4.1609 6.3227 6.3227 6.5388 6.5388 6.5776 6.5776 6.8148 6.8148 7.3868 7.3868 7.7018 7.7018 7.8598 7.8598 8.0044 8.0044 8.1550 8.1550 8.1986 8.1986 8.5778 8.5778 8.5984 8.5984 8.8967 8.8967 8.9929 8.9929 9.0667 9.0667 9.2524 9.2524 9.5136 9.5136 9.8420 9.8420 10.8082 10.8082 11.1266 11.1266 11.5883 11.5883 11.7318 11.7318 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 0.9998 0.9998 0.9507 0.9507 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 0.3333-0.9953 ( 8038 PWs) bands (ev): -5.0894 -5.0894 -5.0860 -5.0860 -5.0411 -5.0411 -5.0316 -5.0316 -5.0035 -5.0035 -4.9970 -4.9970 -4.9778 -4.9778 -4.9758 -4.9758 -4.6202 -4.6202 -4.6174 -4.6174 -4.5979 -4.5979 -4.5961 -4.5961 -4.5321 -4.5321 -4.5298 -4.5298 -4.5021 -4.5021 -4.5014 -4.5014 -4.4721 -4.4721 -4.4713 -4.4713 -4.4469 -4.4469 -4.4465 -4.4465 2.3208 2.3208 2.4252 2.4252 4.4023 4.4023 4.4148 4.4148 5.4114 5.4114 6.1391 6.1391 6.8341 6.8341 7.1076 7.1076 7.2763 7.2763 7.6416 7.6416 7.8429 7.8429 7.8591 7.8591 8.1092 8.1092 8.2416 8.2416 8.3484 8.3484 8.5895 8.5895 8.7500 8.7500 8.9964 8.9964 9.2260 9.2260 9.2595 9.2595 9.2670 9.2670 9.6151 9.6151 11.0930 11.0930 11.2097 11.2097 11.4456 11.4456 11.6601 11.6601 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 0.9997 0.9997 0.0002 0.0002 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 = 0.3333 0.3333-0.0000 ( 8024 PWs) bands (ev): -5.0954 -5.0954 -5.0951 -5.0951 -5.0388 -5.0388 -5.0328 -5.0328 -5.0047 -5.0047 -5.0040 -5.0040 -4.9859 -4.9859 -4.9839 -4.9839 -4.6207 -4.6207 -4.6163 -4.6163 -4.5987 -4.5987 -4.5966 -4.5966 -4.5441 -4.5441 -4.5424 -4.5424 -4.5153 -4.5153 -4.5142 -4.5142 -4.4709 -4.4709 -4.4690 -4.4690 -4.4637 -4.4637 -4.4618 -4.4618 1.0481 1.0481 1.4831 1.4831 3.1214 3.1214 3.4326 3.4326 5.4532 5.4532 5.9041 5.9041 6.8575 6.8575 7.4503 7.4503 7.6494 7.6494 7.9604 7.9604 8.3861 8.3861 8.5777 8.5777 8.8022 8.8022 8.8511 8.8511 9.0193 9.0193 9.0854 9.0854 9.3382 9.3382 9.7134 9.7134 9.7771 9.7772 10.0683 10.0683 10.3974 10.3974 10.4125 10.4125 10.8916 10.8916 11.0340 11.0340 11.3002 11.3002 11.5596 11.5597 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 0.9984 0.9984 0.8295 0.8295 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 = 0.3333 0.3333 0.3318 ( 8004 PWs) bands (ev): -5.0933 -5.0933 -5.0924 -5.0924 -5.0389 -5.0389 -5.0338 -5.0338 -5.0035 -5.0035 -5.0029 -5.0029 -4.9832 -4.9832 -4.9813 -4.9813 -4.6216 -4.6216 -4.6151 -4.6151 -4.5975 -4.5975 -4.5968 -4.5968 -4.5416 -4.5416 -4.5384 -4.5384 -4.5116 -4.5116 -4.5111 -4.5111 -4.4713 -4.4713 -4.4697 -4.4697 -4.4612 -4.4612 -4.4587 -4.4587 1.3237 1.3237 1.6919 1.6919 3.3505 3.3505 3.5786 3.5786 5.7569 5.7569 6.1588 6.1588 6.9530 6.9530 7.7476 7.7476 7.7775 7.7775 7.8458 7.8458 8.2089 8.2089 8.2451 8.2451 8.2794 8.2794 8.4380 8.4380 8.8187 8.8187 8.8912 8.8912 8.9469 8.9469 9.2326 9.2326 9.4287 9.4287 9.7145 9.7145 9.8330 9.8330 10.0079 10.0079 11.0109 11.0109 11.3210 11.3210 11.3436 11.3436 11.7854 11.7857 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 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 0.0000 0.0000 k = 0.3333 0.3333 0.6635 ( 8039 PWs) bands (ev): -5.0896 -5.0896 -5.0880 -5.0880 -5.0391 -5.0391 -5.0352 -5.0352 -5.0031 -5.0031 -5.0010 -5.0010 -4.9785 -4.9785 -4.9768 -4.9768 -4.6221 -4.6221 -4.6163 -4.6163 -4.5968 -4.5968 -4.5960 -4.5960 -4.5344 -4.5344 -4.5316 -4.5316 -4.5060 -4.5060 -4.5054 -4.5054 -4.4706 -4.4706 -4.4697 -4.4697 -4.4536 -4.4536 -4.4519 -4.4519 2.0103 2.0103 2.1609 2.1609 3.8661 3.8661 3.9220 3.9220 6.2437 6.2437 6.3723 6.3723 6.7465 6.7465 7.1316 7.1316 7.5283 7.5283 7.6049 7.6049 7.9109 7.9109 8.1739 8.1739 8.2271 8.2271 8.4365 8.4365 8.5435 8.5435 8.5923 8.5923 8.8000 8.8000 8.8184 8.8184 8.9616 8.9616 9.0683 9.0683 9.2635 9.2635 9.3520 9.3520 11.3637 11.3637 11.5713 11.5713 11.7549 11.7549 12.0471 12.0471 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 0.9446 0.9446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.9953 ( 8046 PWs) bands (ev): -5.0878 -5.0878 -5.0861 -5.0861 -5.0397 -5.0397 -5.0348 -5.0348 -5.0034 -5.0034 -5.0003 -5.0003 -4.9761 -4.9761 -4.9751 -4.9751 -4.6209 -4.6209 -4.6193 -4.6193 -4.5966 -4.5966 -4.5956 -4.5956 -4.5300 -4.5300 -4.5288 -4.5288 -4.5040 -4.5040 -4.5032 -4.5032 -4.4697 -4.4697 -4.4689 -4.4689 -4.4481 -4.4481 -4.4477 -4.4477 2.4302 2.4302 2.4878 2.4878 4.1729 4.1729 4.2001 4.2001 5.6053 5.6053 5.9987 5.9987 7.0370 7.0370 7.2590 7.2590 7.3482 7.3482 7.7424 7.7424 7.7838 7.7838 7.9535 7.9535 8.2904 8.2904 8.3507 8.3507 8.3734 8.3734 8.4264 8.4264 8.7475 8.7475 8.8025 8.8025 8.8779 8.8779 8.8978 8.8978 9.0842 9.0842 9.2309 9.2309 11.4732 11.4732 11.7459 11.7459 11.8294 11.8294 11.9619 11.9619 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 0.8412 0.8412 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1069 ev ! total energy = -743.28528453 Ry Harris-Foulkes estimate = -743.28528453 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -480.97973357 Ry hartree contribution = 316.29484013 Ry xc contribution = -213.05159630 Ry ewald contribution = -365.54849441 Ry smearing contrib. (-TS) = -0.00030038 Ry convergence has been achieved in 11 iterations Writing output data file Zr3Ga2.save init_run : 2.00s CPU 2.08s WALL ( 1 calls) electrons : 46.52s CPU 47.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.77s CPU 1.81s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.42s CPU 40.88s WALL ( 12 calls) sum_band : 5.26s CPU 5.34s WALL ( 12 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.76s CPU 0.79s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 300 calls) cegterg : 38.63s CPU 39.04s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.71s WALL ( 144 calls) addusdens : 0.41s CPU 0.41s WALL ( 12 calls) Called by *egterg: h_psi : 22.25s CPU 22.44s WALL ( 718 calls) s_psi : 1.98s CPU 2.02s WALL ( 718 calls) g_psi : 0.08s CPU 0.06s WALL ( 562 calls) cdiaghg : 10.21s CPU 10.43s WALL ( 694 calls) cegterg:over : 1.80s CPU 1.84s WALL ( 562 calls) cegterg:upda : 1.78s CPU 1.71s WALL ( 562 calls) cegterg:last : 0.58s CPU 0.60s WALL ( 149 calls) cdiaghg:chol : 0.62s CPU 0.62s WALL ( 694 calls) cdiaghg:inve : 0.46s CPU 0.46s WALL ( 694 calls) cdiaghg:para : 0.74s CPU 0.81s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 17.73s CPU 17.91s WALL ( 718 calls) h_psi:vnl : 4.42s CPU 4.39s WALL ( 718 calls) add_vuspsi : 2.36s CPU 2.28s WALL ( 718 calls) General routines calbec : 2.79s CPU 2.84s WALL ( 862 calls) fft : 0.12s CPU 0.11s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 19.60s CPU 19.92s WALL ( 177996 calls) interpolate : 0.06s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 7.24s CPU 7.53s WALL ( 178458 calls) PWSCF : 50.98s CPU 52.34s WALL This run was terminated on: 18:29:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=