Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:26:36 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 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 31 27 7 1139 951 139 Max 32 28 8 1145 972 146 Sum 2233 1981 559 82303 69233 10233 bravais-lattice index = 14 lattice parameter (alat) = 12.0187 a.u. unit-cell volume = 1451.4756 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 224.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.018657 celldm(2)= 1.000000 celldm(3)= 0.965409 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.965409 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.035831 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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) Cl 7.00 35.45300 Cl( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4827044 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4827044 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4827044 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4827044 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4827044 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4827044 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4827044 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4827044 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4827044 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4827044 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4827044 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4827044 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2589577), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5179153), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2589577), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5179153), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2589577), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5179153), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2589577), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5179153), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 82303 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 69233 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 252, 60) NL pseudopotentials 0.45 Mb ( 126, 236) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1145) G-vector shells 0.00 Mb ( 567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 252, 240) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.43 Mb ( 236, 2, 60) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 49.99563, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 31.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 3.0 total cpu time spent up to now is 7.5 secs total energy = -228.09875318 Ry Harris-Foulkes estimate = -228.24438726 Ry estimated scf accuracy < 0.25489792 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 3.1 total cpu time spent up to now is 10.3 secs total energy = -228.15337217 Ry Harris-Foulkes estimate = -228.18396521 Ry estimated scf accuracy < 0.05354744 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.2 total cpu time spent up to now is 13.2 secs total energy = -228.16587041 Ry Harris-Foulkes estimate = -228.16996294 Ry estimated scf accuracy < 0.00824227 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.2 total cpu time spent up to now is 16.1 secs total energy = -228.16807314 Ry Harris-Foulkes estimate = -228.16855123 Ry estimated scf accuracy < 0.00174714 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 3.7 total cpu time spent up to now is 18.7 secs total energy = -228.16838157 Ry Harris-Foulkes estimate = -228.16839906 Ry estimated scf accuracy < 0.00005103 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.2 total cpu time spent up to now is 21.7 secs total energy = -228.16839891 Ry Harris-Foulkes estimate = -228.16840244 Ry estimated scf accuracy < 0.00001036 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 2.8 total cpu time spent up to now is 24.1 secs total energy = -228.16840098 Ry Harris-Foulkes estimate = -228.16840090 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-10, avg # of iterations = 4.6 total cpu time spent up to now is 27.7 secs total energy = -228.16840108 Ry Harris-Foulkes estimate = -228.16840110 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 29.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8721 PWs) bands (ev): -12.4227 -12.4227 -11.8493 -11.8493 -11.8492 -11.8492 -11.7632 -11.7632 -11.6476 -11.6476 -11.6308 -11.6308 -2.0250 -2.0250 -1.8322 -1.8322 -1.5750 -1.5750 -1.5335 -1.5335 -0.7367 -0.7367 -0.7316 -0.7316 -0.3581 -0.3581 -0.3090 -0.3090 -0.2667 -0.2667 -0.0860 -0.0860 -0.0095 -0.0095 0.0149 0.0149 0.1544 0.1544 0.2062 0.2062 0.6554 0.6554 0.9268 0.9268 1.1223 1.1223 1.1888 1.1888 3.3940 3.3940 5.4677 5.4677 5.5386 5.5386 5.6203 5.6203 5.6529 5.6529 7.0837 7.1020 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 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 0.2590 ( 8672 PWs) bands (ev): -12.3321 -12.3321 -11.8672 -11.8672 -11.8190 -11.8190 -11.8170 -11.8170 -11.6767 -11.6767 -11.6625 -11.6625 -1.7822 -1.7822 -1.5189 -1.5189 -1.4102 -1.4102 -1.3703 -1.3703 -0.7941 -0.7941 -0.7933 -0.7933 -0.5926 -0.5926 -0.4488 -0.4488 -0.4029 -0.4029 -0.4019 -0.4019 -0.3480 -0.3480 0.0367 0.0367 0.3837 0.3837 0.5373 0.5373 0.5747 0.5747 0.6325 0.6325 1.0735 1.0735 1.1542 1.1542 3.9284 3.9284 5.4319 5.4319 5.5005 5.5005 5.5133 5.5133 5.5579 5.5579 6.9345 6.9345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5179 ( 8714 PWs) bands (ev): -12.1059 -12.1059 -12.1059 -12.1059 -11.7477 -11.7477 -11.7477 -11.7477 -11.7395 -11.7395 -11.7395 -11.7395 -1.2160 -1.2160 -1.2160 -1.2160 -1.0180 -1.0180 -1.0180 -1.0180 -0.9896 -0.9896 -0.9896 -0.9896 -0.6434 -0.6434 -0.6434 -0.6434 -0.6002 -0.6002 -0.6002 -0.6002 -0.5953 -0.5953 -0.5953 -0.5953 0.2738 0.2738 0.2738 0.2738 0.9409 0.9409 0.9409 0.9409 1.0084 1.0084 1.0084 1.0084 5.2296 5.2296 5.2296 5.2296 5.4002 5.4002 5.4002 5.4002 5.4674 5.4674 5.4674 5.4674 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 0.0719 0.0719 0.0719 0.0719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8691 PWs) bands (ev): -12.3472 -12.3472 -11.8687 -11.8687 -11.8601 -11.8601 -11.7233 -11.7233 -11.7161 -11.7161 -11.6658 -11.6658 -1.9852 -1.9852 -1.6928 -1.6928 -1.5428 -1.5428 -1.3231 -1.3231 -0.7318 -0.7318 -0.6353 -0.6353 -0.5360 -0.5360 -0.4085 -0.4085 -0.2649 -0.2649 -0.2186 -0.2186 -0.0934 -0.0934 0.0653 0.0653 0.0902 0.0902 0.4295 0.4295 0.6377 0.6377 0.8263 0.8263 0.8979 0.8979 1.1005 1.1005 3.3335 3.3335 5.3249 5.3249 5.4791 5.4792 5.5996 5.5996 5.6369 5.6369 7.1364 7.1364 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2590 ( 8665 PWs) bands (ev): -12.2619 -12.2619 -11.8739 -11.8739 -11.8322 -11.8322 -11.7843 -11.7843 -11.7394 -11.7394 -11.6957 -11.6957 -1.7977 -1.7977 -1.4881 -1.4881 -1.4098 -1.4098 -1.1554 -1.1554 -0.9322 -0.9322 -0.7755 -0.7755 -0.7025 -0.7025 -0.5796 -0.5796 -0.4850 -0.4850 -0.2343 -0.2343 -0.1534 -0.1534 0.2574 0.2574 0.3513 0.3513 0.3627 0.3627 0.6091 0.6091 0.7507 0.7507 0.8307 0.8307 1.0764 1.0764 3.8942 3.8942 5.3287 5.3287 5.4468 5.4468 5.4944 5.4945 5.5433 5.5433 6.9831 6.9831 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5179 ( 8676 PWs) bands (ev): -12.0529 -12.0529 -12.0527 -12.0527 -11.7847 -11.7847 -11.7820 -11.7820 -11.7619 -11.7619 -11.7594 -11.7594 -1.4290 -1.4290 -1.4259 -1.4259 -1.1441 -1.1441 -1.1295 -1.1295 -0.8951 -0.8951 -0.8778 -0.8778 -0.7294 -0.7294 -0.7187 -0.7187 -0.4905 -0.4905 -0.4661 -0.4661 -0.3376 -0.3376 -0.3322 -0.3322 0.5211 0.5211 0.5259 0.5259 0.7558 0.7558 0.7690 0.7690 0.9427 0.9427 0.9484 0.9484 5.2193 5.2193 5.2193 5.2193 5.3654 5.3654 5.3673 5.3673 5.4477 5.4477 5.4488 5.4488 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 0.1416 0.1416 0.1411 0.1411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8610 PWs) bands (ev): -12.2435 -12.2435 -11.8705 -11.8705 -11.8555 -11.8555 -11.8479 -11.8479 -11.7137 -11.7137 -11.6684 -11.6684 -1.9789 -1.9789 -1.5042 -1.5042 -1.3860 -1.3860 -0.9710 -0.9710 -0.6942 -0.6942 -0.6342 -0.6342 -0.6220 -0.6220 -0.4725 -0.4725 -0.4582 -0.4582 -0.2638 -0.2638 -0.2215 -0.2215 -0.2144 -0.2144 -0.0144 -0.0144 0.3405 0.3405 0.7488 0.7488 0.7832 0.7832 0.8719 0.8719 1.2066 1.2066 3.2445 3.2445 5.1222 5.1222 5.4430 5.4430 5.5771 5.5771 5.6173 5.6173 7.1715 7.1717 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2590 ( 8664 PWs) bands (ev): -12.1627 -12.1627 -11.8667 -11.8667 -11.8560 -11.8560 -11.8269 -11.8269 -11.7598 -11.7598 -11.7282 -11.7282 -1.8143 -1.8143 -1.3596 -1.3596 -1.2619 -1.2619 -1.1575 -1.1575 -1.0080 -1.0080 -0.8940 -0.8940 -0.6392 -0.6392 -0.6070 -0.6070 -0.4888 -0.4888 -0.3154 -0.3154 0.0755 0.0755 0.1225 0.1225 0.3123 0.3123 0.3748 0.3748 0.4555 0.4555 0.8191 0.8191 0.8393 0.8393 1.1273 1.1273 3.8369 3.8369 5.1758 5.1758 5.4135 5.4135 5.4663 5.4663 5.5195 5.5196 7.0186 7.0186 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 0.8017 0.8017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5179 ( 8656 PWs) bands (ev): -11.9641 -11.9641 -11.9641 -11.9641 -11.8594 -11.8594 -11.8594 -11.8594 -11.7770 -11.7770 -11.7770 -11.7770 -1.4954 -1.4954 -1.4954 -1.4954 -1.2142 -1.2142 -1.2142 -1.2142 -0.9896 -0.9896 -0.9896 -0.9896 -0.7016 -0.7016 -0.7016 -0.7016 -0.2772 -0.2772 -0.2772 -0.2772 -0.2071 -0.2071 -0.2071 -0.2071 0.5544 0.5544 0.5544 0.5544 0.7268 0.7268 0.7268 0.7268 0.9605 0.9605 0.9605 0.9605 5.2249 5.2249 5.2249 5.2249 5.3044 5.3044 5.3044 5.3044 5.3945 5.3945 5.3945 5.3945 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 0.0982 0.0982 0.0982 0.0982 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8650 PWs) bands (ev): -12.2450 -12.2450 -11.8788 -11.8788 -11.8696 -11.8696 -11.8079 -11.8079 -11.7278 -11.7278 -11.6707 -11.6707 -1.8782 -1.8782 -1.4983 -1.4983 -1.4589 -1.4589 -1.1005 -1.1005 -0.7256 -0.7256 -0.6488 -0.6488 -0.5944 -0.5944 -0.5615 -0.5615 -0.4502 -0.4502 -0.4108 -0.4108 -0.2051 -0.2051 0.1079 0.1079 0.1678 0.1678 0.3536 0.3536 0.6478 0.6478 0.7380 0.7380 0.8146 0.8146 1.2250 1.2250 3.2342 3.2342 5.2015 5.2015 5.3549 5.3549 5.5787 5.5787 5.6197 5.6197 7.2747 7.2748 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 0.3786 0.3786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2590 ( 8660 PWs) bands (ev): -12.1655 -12.1655 -11.8648 -11.8648 -11.8555 -11.8555 -11.8142 -11.8142 -11.7522 -11.7522 -11.7483 -11.7483 -1.7388 -1.7388 -1.3733 -1.3733 -1.3477 -1.3477 -1.1214 -1.1214 -0.9803 -0.9803 -0.8889 -0.8889 -0.8111 -0.8111 -0.6136 -0.6136 -0.4381 -0.4381 -0.2319 -0.2319 -0.0428 -0.0428 0.1780 0.1780 0.3016 0.3016 0.3714 0.3714 0.6082 0.6082 0.7437 0.7437 0.8313 0.8313 1.1516 1.1516 3.8258 3.8258 5.2299 5.2299 5.3461 5.3461 5.4709 5.4709 5.5252 5.5252 7.0190 7.0190 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 0.0701 0.0701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5179 ( 8676 PWs) bands (ev): -11.9732 -11.9732 -11.9732 -11.9732 -11.8266 -11.8266 -11.8266 -11.8266 -11.8008 -11.8008 -11.8008 -11.8008 -1.4381 -1.4381 -1.4381 -1.4381 -1.2089 -1.2089 -1.2089 -1.2089 -1.1219 -1.1219 -1.1219 -1.1219 -0.5228 -0.5228 -0.5228 -0.5228 -0.4218 -0.4218 -0.4218 -0.4218 -0.2132 -0.2132 -0.2132 -0.2132 0.6111 0.6111 0.6111 0.6111 0.6975 0.6975 0.6975 0.6975 0.9817 0.9817 0.9817 0.9817 5.2119 5.2119 5.2119 5.2119 5.3121 5.3121 5.3121 5.3121 5.3906 5.3906 5.3906 5.3906 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 0.2214 0.2214 0.2214 0.2214 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1948 ev ! total energy = -228.16840109 Ry Harris-Foulkes estimate = -228.16840109 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -35.52131746 Ry hartree contribution = 39.67955584 Ry xc contribution = -78.03844217 Ry ewald contribution = -154.28745239 Ry smearing contrib. (-TS) = -0.00074490 Ry convergence has been achieved in 9 iterations Writing output data file ZrCl3.save init_run : 1.16s CPU 1.24s WALL ( 1 calls) electrons : 26.62s CPU 27.13s WALL ( 1 calls) Called by init_run: wfcinit : 0.90s CPU 0.94s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.38s CPU 22.77s WALL ( 10 calls) sum_band : 3.53s CPU 3.59s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.68s CPU 0.68s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 252 calls) cegterg : 21.44s CPU 21.76s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.78s WALL ( 120 calls) addusdens : 0.17s CPU 0.17s WALL ( 10 calls) Called by *egterg: h_psi : 14.34s CPU 14.64s WALL ( 528 calls) s_psi : 0.86s CPU 0.86s WALL ( 528 calls) g_psi : 0.02s CPU 0.02s WALL ( 396 calls) cdiaghg : 5.36s CPU 5.36s WALL ( 504 calls) cegterg:over : 0.64s CPU 0.67s WALL ( 396 calls) cegterg:upda : 0.50s CPU 0.49s WALL ( 396 calls) cegterg:last : 0.14s CPU 0.16s WALL ( 120 calls) cdiaghg:chol : 0.21s CPU 0.24s WALL ( 504 calls) cdiaghg:inve : 0.14s CPU 0.13s WALL ( 504 calls) cdiaghg:para : 0.36s CPU 0.30s WALL ( 1008 calls) Called by h_psi: h_psi:vloc : 12.22s CPU 12.53s WALL ( 528 calls) h_psi:vnl : 2.09s CPU 2.09s WALL ( 528 calls) add_vuspsi : 1.04s CPU 1.09s WALL ( 528 calls) General routines calbec : 1.40s CPU 1.32s WALL ( 648 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 13.78s CPU 14.21s WALL ( 96828 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 8.23s CPU 8.56s WALL ( 97212 calls) PWSCF : 30.24s CPU 31.88s WALL This run was terminated on: 8:27: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=