Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:34:52 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 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 18 15 4 942 693 108 Max 19 16 5 955 713 119 Sum 673 547 163 34061 25239 4087 bravais-lattice index = 14 lattice parameter (alat) = 6.5668 a.u. unit-cell volume = 600.5737 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 46.0000 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)= 6.566798 celldm(2)= 1.000000 celldm(3)= 2.448921 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 2.448921 ) 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 0.408343 ) PseudoPot. # 1 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1361144), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1361144), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1361144), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1361144), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1361144), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1361144), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1361144), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1361144), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1361144), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1361144), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1361144), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1361144), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1361144), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1361144), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1361144), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 34061 G-vectors FFT dimensions: ( 32, 32, 80) Smooth grid: 25239 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 196, 32) NL pseudopotentials 0.20 Mb ( 98, 136) Each V/rho on FFT grid 0.05 Mb ( 3072) Each G-vector array 0.01 Mb ( 949) G-vector shells 0.00 Mb ( 435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 196, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.13 Mb ( 136, 2, 32) Arrays for rho mixing 0.38 Mb ( 3072, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 23.99772, renormalised to 24.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 4.1 secs total energy = -108.62197014 Ry Harris-Foulkes estimate = -109.20428768 Ry estimated scf accuracy < 0.69964246 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 5.2 total cpu time spent up to now is 6.1 secs total energy = -106.58168648 Ry Harris-Foulkes estimate = -111.52352818 Ry estimated scf accuracy < 29.69224531 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-03, avg # of iterations = 5.2 total cpu time spent up to now is 8.3 secs total energy = -109.01901209 Ry Harris-Foulkes estimate = -109.02824468 Ry estimated scf accuracy < 0.05055277 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.8 secs total energy = -109.04502984 Ry Harris-Foulkes estimate = -109.07217326 Ry estimated scf accuracy < 0.22421719 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.0 total cpu time spent up to now is 10.9 secs total energy = -109.01293471 Ry Harris-Foulkes estimate = -109.04639215 Ry estimated scf accuracy < 0.16574256 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 2.2 total cpu time spent up to now is 12.1 secs total energy = -109.00468177 Ry Harris-Foulkes estimate = -109.01773592 Ry estimated scf accuracy < 0.03668252 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.9 total cpu time spent up to now is 13.3 secs total energy = -108.93375270 Ry Harris-Foulkes estimate = -109.03937102 Ry estimated scf accuracy < 0.80545136 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.5 total cpu time spent up to now is 14.5 secs total energy = -109.05219451 Ry Harris-Foulkes estimate = -109.03259573 Ry estimated scf accuracy < 0.20622775 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.6 secs total energy = -109.02526982 Ry Harris-Foulkes estimate = -109.05405395 Ry estimated scf accuracy < 0.29084573 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.7 secs total energy = -109.01800831 Ry Harris-Foulkes estimate = -109.02705095 Ry estimated scf accuracy < 0.16908607 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17.7 secs total energy = -109.02056120 Ry Harris-Foulkes estimate = -109.01950913 Ry estimated scf accuracy < 0.05301413 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 18.8 secs total energy = -109.01642524 Ry Harris-Foulkes estimate = -109.02071038 Ry estimated scf accuracy < 0.08524015 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.9 secs total energy = -109.01547491 Ry Harris-Foulkes estimate = -109.01749448 Ry estimated scf accuracy < 0.03209554 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 20.9 secs total energy = -109.01576756 Ry Harris-Foulkes estimate = -109.01598719 Ry estimated scf accuracy < 0.00206491 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 22.0 secs total energy = -109.01590797 Ry Harris-Foulkes estimate = -109.01592271 Ry estimated scf accuracy < 0.00005854 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 3.8 total cpu time spent up to now is 23.4 secs total energy = -109.01563969 Ry Harris-Foulkes estimate = -109.01597366 Ry estimated scf accuracy < 0.00125094 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 3.0 total cpu time spent up to now is 24.9 secs total energy = -109.01522900 Ry Harris-Foulkes estimate = -109.01609541 Ry estimated scf accuracy < 0.00532372 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 3.2 total cpu time spent up to now is 26.4 secs total energy = -109.01518096 Ry Harris-Foulkes estimate = -109.01612710 Ry estimated scf accuracy < 0.00759225 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.9 total cpu time spent up to now is 27.8 secs total energy = -109.01571182 Ry Harris-Foulkes estimate = -109.01601718 Ry estimated scf accuracy < 0.00234397 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 2.0 total cpu time spent up to now is 29.1 secs total energy = -109.01592807 Ry Harris-Foulkes estimate = -109.01592338 Ry estimated scf accuracy < 0.00007334 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -109.01593358 Ry Harris-Foulkes estimate = -109.01592961 Ry estimated scf accuracy < 0.00019212 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 31.2 secs total energy = -109.01589927 Ry Harris-Foulkes estimate = -109.01593412 Ry estimated scf accuracy < 0.00028578 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 32.3 secs total energy = -109.01591909 Ry Harris-Foulkes estimate = -109.01591929 Ry estimated scf accuracy < 0.00000078 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 3.3 total cpu time spent up to now is 33.8 secs total energy = -109.01592568 Ry Harris-Foulkes estimate = -109.01592841 Ry estimated scf accuracy < 0.00015433 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 34.9 secs total energy = -109.01591944 Ry Harris-Foulkes estimate = -109.01592591 Ry estimated scf accuracy < 0.00010538 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 36.1 secs total energy = -109.01591848 Ry Harris-Foulkes estimate = -109.01592109 Ry estimated scf accuracy < 0.00002456 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37.3 secs total energy = -109.01591923 Ry Harris-Foulkes estimate = -109.01591941 Ry estimated scf accuracy < 0.00000186 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 38.4 secs total energy = -109.01591925 Ry Harris-Foulkes estimate = -109.01591928 Ry estimated scf accuracy < 0.00000036 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 1.0 total cpu time spent up to now is 39.4 secs total energy = -109.01591925 Ry Harris-Foulkes estimate = -109.01591926 Ry estimated scf accuracy < 0.00000007 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-10, avg # of iterations = 1.4 total cpu time spent up to now is 40.5 secs total energy = -109.01591925 Ry Harris-Foulkes estimate = -109.01591926 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-11, avg # of iterations = 2.6 total cpu time spent up to now is 41.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3185 PWs) bands (ev): -14.1262 -14.1262 -13.2413 -13.2413 -8.2003 -8.2003 -3.5001 -3.5001 -0.6014 -0.6014 -0.4355 -0.4355 -0.3495 -0.3495 -0.1435 -0.1435 -0.0606 -0.0606 3.7458 3.7458 4.9702 4.9702 5.3311 5.3311 5.4246 5.4246 6.5810 6.5810 8.6515 8.6515 8.6779 8.6779 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 0.9999 0.9999 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 0.1361 ( 3131 PWs) bands (ev): -14.1244 -14.1244 -13.2446 -13.2446 -8.1888 -8.1888 -3.5738 -3.5738 -0.4360 -0.4360 -0.4311 -0.4311 -0.3498 -0.3498 -0.1375 -0.1375 -0.0602 -0.0602 3.3065 3.3065 5.3187 5.3187 5.4073 5.4073 5.4228 5.4228 6.5253 6.5253 8.6495 8.6495 8.6760 8.6760 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 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 0.1443-0.0000 ( 3153 PWs) bands (ev): -14.0112 -14.0112 -13.1769 -13.1769 -8.1287 -8.1287 -3.4635 -3.4635 -1.1443 -1.1443 -0.6311 -0.6311 -0.5785 -0.5785 -0.4516 -0.4516 -0.1219 -0.1219 3.7789 3.7789 4.8565 4.8565 5.2936 5.2936 5.4401 5.4401 7.1787 7.1787 8.3057 8.3057 8.9061 8.9061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1361 ( 3142 PWs) bands (ev): -14.0095 -14.0095 -13.1799 -13.1799 -8.1192 -8.1192 -3.5199 -3.5199 -1.1347 -1.1347 -0.6336 -0.6336 -0.5643 -0.5643 -0.3529 -0.3529 -0.1196 -0.1196 3.5116 3.5116 4.9134 4.9134 5.2946 5.2946 5.6174 5.6174 7.1565 7.1565 8.3743 8.3743 8.9059 8.9059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3142 PWs) bands (ev): -13.7037 -13.7037 -13.0234 -13.0234 -7.9485 -7.9485 -3.5431 -3.5431 -2.3236 -2.3236 -1.3267 -1.3267 -0.9946 -0.9946 -0.4429 -0.4429 -0.2651 -0.2651 3.8223 3.8223 3.9938 3.9938 5.0941 5.0941 5.4622 5.4622 7.5728 7.5728 8.6350 8.6350 9.2801 9.2801 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 0.4711 0.4711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1361 ( 3156 PWs) bands (ev): -13.7023 -13.7023 -13.0256 -13.0256 -7.9436 -7.9436 -3.5550 -3.5550 -2.3390 -2.3390 -1.3514 -1.3514 -0.9937 -0.9937 -0.3713 -0.3713 -0.2594 -0.2594 3.7440 3.7440 3.9948 3.9948 5.0970 5.0970 5.4918 5.4918 7.6111 7.6111 8.6985 8.6985 9.3320 9.3323 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 0.4183 0.4183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3184 PWs) bands (ev): -13.3250 -13.3250 -12.8942 -12.8942 -7.7577 -7.7577 -4.0670 -4.0670 -3.1194 -3.1194 -1.5316 -1.5316 -1.3052 -1.3052 -0.5042 -0.5042 -0.4192 -0.4192 3.2303 3.2303 3.8977 3.8977 4.9044 4.9044 4.9131 4.9131 7.5091 7.5091 8.2214 8.2214 9.3021 9.3021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1361 ( 3153 PWs) bands (ev): -13.3242 -13.3242 -12.8953 -12.8953 -7.7567 -7.7567 -4.0716 -4.0716 -3.1108 -3.1108 -1.5430 -1.5430 -1.3042 -1.3042 -0.4966 -0.4966 -0.4163 -0.4163 3.1838 3.1838 3.8737 3.8737 4.9133 4.9133 5.0014 5.0014 7.4297 7.4297 8.3757 8.3757 9.2519 9.2519 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3136 PWs) bands (ev): -13.1117 -13.1117 -12.8802 -12.8802 -7.6756 -7.6756 -4.3895 -4.3895 -3.3974 -3.3974 -1.4670 -1.4670 -1.3948 -1.3948 -0.5823 -0.5823 -0.4912 -0.4912 2.9501 2.9501 3.9440 3.9440 4.6298 4.6298 4.8329 4.8329 7.4337 7.4337 7.9369 7.9369 9.2442 9.2442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1361 ( 3176 PWs) bands (ev): -13.1117 -13.1117 -12.8801 -12.8801 -7.6768 -7.6768 -4.3996 -4.3996 -3.3711 -3.3711 -1.4545 -1.4545 -1.3810 -1.3810 -0.6304 -0.6304 -0.5056 -0.5056 2.9011 2.9011 3.9506 3.9506 4.7753 4.7753 4.8448 4.8448 7.2588 7.2588 8.1009 8.1009 9.1262 9.1262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3163 PWs) bands (ev): -13.7994 -13.7994 -13.0673 -13.0673 -8.0025 -8.0025 -3.4730 -3.4730 -1.8635 -1.8635 -1.4597 -1.4597 -0.6271 -0.6271 -0.5141 -0.5141 -0.3486 -0.3486 3.8224 3.8224 4.2778 4.2778 5.0912 5.0912 5.6630 5.6630 8.0066 8.0066 8.1052 8.1052 9.0136 9.0136 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 0.5234 0.5234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1361 ( 3158 PWs) bands (ev): -13.7980 -13.7980 -13.0697 -13.0697 -7.9966 -7.9966 -3.4966 -3.4966 -1.8374 -1.8374 -1.5093 -1.5093 -0.6389 -0.6389 -0.5021 -0.5021 -0.2805 -0.2805 3.7420 3.7420 4.3301 4.3301 5.0743 5.0743 5.6956 5.6956 7.9783 7.9783 8.1858 8.1858 8.9367 8.9367 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 0.7919 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3162 PWs) bands (ev): -13.4521 -13.4521 -12.9229 -12.9229 -7.8152 -7.8152 -3.7671 -3.7671 -2.7529 -2.7529 -1.8194 -1.8194 -1.1742 -1.1742 -0.7272 -0.7272 -0.3597 -0.3597 3.5628 3.5628 3.9046 3.9046 4.7854 4.7854 5.4268 5.4268 7.9833 7.9833 8.7062 8.7062 9.0721 9.0721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1361 ( 3165 PWs) bands (ev): -13.4511 -13.4511 -12.9243 -12.9243 -7.8133 -7.8133 -3.7673 -3.7673 -2.7485 -2.7485 -1.8441 -1.8441 -1.1758 -1.1758 -0.7410 -0.7410 -0.3160 -0.3160 3.5579 3.5579 3.8851 3.8851 4.7669 4.7669 5.4693 5.4693 7.9735 7.9735 8.6862 8.6862 9.1074 9.1075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3164 PWs) bands (ev): -13.1319 -13.1319 -12.8631 -12.8631 -7.6767 -7.6767 -4.2184 -4.2184 -3.2275 -3.2275 -1.8838 -1.8838 -1.5042 -1.5042 -0.7630 -0.7630 -0.4714 -0.4714 3.1195 3.1195 3.9848 3.9848 4.5817 4.5817 5.0438 5.0438 7.8676 7.8676 8.3283 8.3283 9.2194 9.2194 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 0.9728 0.9728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1361 ( 3167 PWs) bands (ev): -13.1315 -13.1315 -12.8635 -12.8635 -7.6768 -7.6768 -4.2282 -4.2282 -3.2100 -3.2100 -1.8917 -1.8917 -1.4889 -1.4889 -0.7721 -0.7721 -0.4701 -0.4701 3.0639 3.0639 3.9293 3.9293 4.5710 4.5710 5.1913 5.1913 7.7676 7.7676 8.4776 8.4776 9.2199 9.2199 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3161 PWs) bands (ev): -13.1498 -13.1498 -12.8483 -12.8483 -7.6778 -7.6778 -3.9921 -3.9921 -2.9722 -2.9722 -2.3869 -2.3869 -1.6349 -1.6349 -0.9679 -0.9679 -0.4258 -0.4258 3.3592 3.3592 4.0145 4.0145 4.2708 4.2708 5.4394 5.4394 8.3650 8.3650 8.3788 8.3788 9.6303 9.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1361 ( 3173 PWs) bands (ev): -13.1493 -13.1493 -12.8488 -12.8488 -7.6776 -7.6776 -3.9984 -3.9984 -2.9557 -2.9557 -2.4003 -2.4003 -1.6306 -1.6306 -0.9664 -0.9664 -0.4154 -0.4154 3.3436 3.3436 3.9425 3.9425 4.2306 4.2306 5.5552 5.5552 8.3621 8.3621 8.4272 8.4272 9.6259 9.6259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3191 PWs) bands (ev): -12.9701 -12.9701 -12.8634 -12.8634 -7.6198 -7.6198 -4.0791 -4.0791 -2.9903 -2.9903 -2.6418 -2.6418 -2.0227 -2.0227 -0.7990 -0.7990 -0.5707 -0.5707 3.3513 3.3513 3.9627 3.9627 4.1040 4.1040 5.3785 5.3785 8.2742 8.2742 8.3353 8.3353 9.8528 9.8528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1361 ( 3174 PWs) bands (ev): -12.9701 -12.9701 -12.8634 -12.8634 -7.6194 -7.6194 -4.0925 -4.0925 -2.9821 -2.9821 -2.6484 -2.6484 -2.0052 -2.0052 -0.7741 -0.7741 -0.5698 -0.5698 3.3014 3.3014 3.8961 3.8961 3.9757 3.9757 5.5718 5.5718 8.3252 8.3252 8.4614 8.4614 9.8460 9.8460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1361 ( 3142 PWs) bands (ev): -14.0095 -14.0095 -13.1798 -13.1798 -8.1194 -8.1194 -3.5191 -3.5191 -1.1067 -1.1067 -0.6478 -0.6478 -0.5882 -0.5882 -0.3525 -0.3525 -0.1211 -0.1211 3.5364 3.5364 4.9371 4.9371 5.2974 5.2974 5.5989 5.5989 7.1291 7.1291 8.3512 8.3512 8.9046 8.9046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1361 ( 3156 PWs) bands (ev): -13.7024 -13.7024 -13.0254 -13.0254 -7.9447 -7.9447 -3.5526 -3.5526 -2.2980 -2.2980 -1.3924 -1.3924 -0.9940 -0.9940 -0.4062 -0.4062 -0.2649 -0.2649 3.8417 3.8417 4.0596 4.0596 5.0993 5.0993 5.4561 5.4561 7.4815 7.4815 8.5829 8.5829 9.3126 9.3126 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 0.3772 0.3772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1361 ( 3153 PWs) bands (ev): -13.3245 -13.3245 -12.8948 -12.8948 -7.7586 -7.7586 -4.0678 -4.0678 -3.0877 -3.0877 -1.5584 -1.5584 -1.3045 -1.3045 -0.5377 -0.5377 -0.4317 -0.4317 3.2464 3.2464 4.0123 4.0123 4.9143 4.9143 4.9480 4.9480 7.3187 7.3187 8.2036 8.2036 9.2284 9.2284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1361 ( 3165 PWs) bands (ev): -13.4512 -13.4512 -12.9241 -12.9241 -7.8143 -7.8143 -3.7654 -3.7654 -2.7237 -2.7237 -1.8633 -1.8633 -1.1879 -1.1879 -0.7368 -0.7368 -0.3412 -0.3412 3.6019 3.6019 3.9577 3.9577 4.7596 4.7596 5.4357 5.4357 7.8870 7.8870 8.5890 8.5890 9.1008 9.1008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1361 ( 3167 PWs) bands (ev): -13.1318 -13.1318 -12.8632 -12.8632 -7.6777 -7.6777 -4.2257 -4.2257 -3.2017 -3.2017 -1.8909 -1.8909 -1.5026 -1.5026 -0.7529 -0.7529 -0.5065 -0.5065 3.0972 3.0972 3.9800 3.9800 4.5699 4.5699 5.1601 5.1601 7.7344 7.7344 8.3778 8.3778 9.2770 9.2772 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0925 ev ! total energy = -109.01591925 Ry Harris-Foulkes estimate = -109.01591925 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -10.77471784 Ry hartree contribution = 15.93657937 Ry xc contribution = -34.94996904 Ry ewald contribution = -79.22755532 Ry smearing contrib. (-TS) = -0.00025642 Ry convergence has been achieved in 31 iterations Writing output data file AlCl3.save init_run : 0.48s CPU 0.54s WALL ( 1 calls) electrons : 38.38s CPU 39.35s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.34s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.63s CPU 29.45s WALL ( 31 calls) sum_band : 7.79s CPU 7.89s WALL ( 31 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 32 calls) v_h : 0.00s CPU 0.01s WALL ( 32 calls) v_xc : 0.04s CPU 0.06s WALL ( 32 calls) newd : 1.80s CPU 1.83s WALL ( 32 calls) mix_rho : 0.07s CPU 0.06s WALL ( 31 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 1575 calls) cegterg : 25.70s CPU 26.20s WALL ( 775 calls) Called by sum_band: sum_band:bec : 3.20s CPU 3.11s WALL ( 775 calls) addusdens : 0.79s CPU 0.81s WALL ( 31 calls) Called by *egterg: h_psi : 16.29s CPU 16.72s WALL ( 2413 calls) s_psi : 1.36s CPU 1.34s WALL ( 2413 calls) g_psi : 0.05s CPU 0.04s WALL ( 1613 calls) cdiaghg : 6.24s CPU 6.29s WALL ( 2388 calls) cegterg:over : 0.44s CPU 0.56s WALL ( 1613 calls) cegterg:upda : 0.48s CPU 0.46s WALL ( 1613 calls) cegterg:last : 0.24s CPU 0.24s WALL ( 775 calls) cdiaghg:chol : 0.39s CPU 0.39s WALL ( 2388 calls) cdiaghg:inve : 0.08s CPU 0.10s WALL ( 2388 calls) cdiaghg:para : 0.40s CPU 0.41s WALL ( 4776 calls) Called by h_psi: h_psi:vloc : 13.20s CPU 13.73s WALL ( 2413 calls) h_psi:vnl : 3.06s CPU 2.95s WALL ( 2413 calls) add_vuspsi : 1.52s CPU 1.57s WALL ( 2413 calls) General routines calbec : 2.06s CPU 1.89s WALL ( 3188 calls) fft : 0.15s CPU 0.15s WALL ( 976 calls) ffts : 0.05s CPU 0.03s WALL ( 252 calls) fftw : 15.31s CPU 15.98s WALL ( 277336 calls) interpolate : 0.12s CPU 0.07s WALL ( 252 calls) Parallel routines fft_scatter : 7.20s CPU 7.71s WALL ( 278564 calls) PWSCF : 41.14s CPU 42.93s WALL This run was terminated on: 18:35:35 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=