Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:33 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 23 17 5 911 554 87 Max 24 18 6 922 569 93 Sum 859 637 187 33039 20257 3285 bravais-lattice index = 14 lattice parameter (alat) = 6.8692 a.u. unit-cell volume = 450.7395 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.869154 celldm(2)= 1.000000 celldm(3)= 1.605777 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.605777 ) 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 0.622751 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 S 6.00 32.06500 S( 1.00) Hf 12.00 178.49000 Hf( 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1556879), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3113757), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1556879), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3113757), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1556879), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3113757), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1556879), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3113757), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1556879), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3113757), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1556879), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3113757), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1556879), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3113757), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1556879), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3113757), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1556879), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1556879), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1556879), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1556879), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 33039 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 20257 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 158, 32) NL pseudopotentials 0.12 Mb ( 79, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 913) G-vector shells 0.00 Mb ( 391) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 158, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 102, 2, 32) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 23.99812, renormalised to 24.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 26.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 3.9 secs total energy = -167.28302966 Ry Harris-Foulkes estimate = -167.45056811 Ry estimated scf accuracy < 0.24448823 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.2 total cpu time spent up to now is 5.4 secs total energy = -167.27134687 Ry Harris-Foulkes estimate = -167.47109344 Ry estimated scf accuracy < 0.44640377 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.9 total cpu time spent up to now is 6.7 secs total energy = -167.37776777 Ry Harris-Foulkes estimate = -167.39569789 Ry estimated scf accuracy < 0.04957850 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.2 total cpu time spent up to now is 7.9 secs total energy = -167.38478543 Ry Harris-Foulkes estimate = -167.38535672 Ry estimated scf accuracy < 0.00158068 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-06, avg # of iterations = 5.0 total cpu time spent up to now is 9.6 secs total energy = -167.38528074 Ry Harris-Foulkes estimate = -167.38533513 Ry estimated scf accuracy < 0.00016161 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.8 total cpu time spent up to now is 10.6 secs total energy = -167.38528739 Ry Harris-Foulkes estimate = -167.38529617 Ry estimated scf accuracy < 0.00001889 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 12.1 secs total energy = -167.38529371 Ry Harris-Foulkes estimate = -167.38529435 Ry estimated scf accuracy < 0.00000170 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-09, avg # of iterations = 2.3 total cpu time spent up to now is 13.5 secs total energy = -167.38529395 Ry Harris-Foulkes estimate = -167.38529396 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-10, avg # of iterations = 3.7 total cpu time spent up to now is 15.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2551 PWs) bands (ev): -54.6158 -54.6158 -28.8829 -28.8829 -21.1716 -21.1716 -21.0750 -21.0750 -5.7300 -5.7300 -4.0246 -4.0246 2.5580 2.5580 4.6157 4.6157 4.6493 4.6493 7.1097 7.1097 7.2810 7.2810 7.3913 7.3913 9.2975 9.2975 9.3446 9.3446 9.9568 9.9568 12.5986 12.5986 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 0.0000 0.1557 ( 2514 PWs) bands (ev): -54.6158 -54.6158 -28.8825 -28.8825 -21.1714 -21.1714 -21.0748 -21.0748 -5.6118 -5.6118 -4.2317 -4.2317 3.0369 3.0369 4.6396 4.6396 4.6739 4.6739 6.4483 6.4483 7.0663 7.0663 7.2001 7.2001 9.2912 9.2912 9.3185 9.3185 10.1247 10.1247 12.8317 12.8318 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 0.0000-0.3114 ( 2532 PWs) bands (ev): -54.6158 -54.6158 -28.8827 -28.8827 -21.1718 -21.1718 -21.0749 -21.0749 -5.4526 -5.4526 -4.4745 -4.4745 3.7834 3.7834 4.6644 4.6644 4.6996 4.6996 5.4111 5.4111 6.9862 6.9862 7.1211 7.1211 9.2732 9.2732 9.2924 9.2924 10.1927 10.1927 13.0891 13.0897 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 0.1650-0.0000 ( 2547 PWs) bands (ev): -54.6146 -54.6146 -28.8892 -28.8892 -21.1763 -21.1763 -21.1028 -21.1028 -5.5029 -5.5029 -4.0593 -4.0593 2.8462 2.8462 4.3925 4.3925 4.7440 4.7440 5.9675 5.9675 6.7402 6.7402 7.3071 7.3071 9.2482 9.2482 9.8778 9.8778 10.2847 10.2847 12.2841 12.2841 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 0.1650 0.1557 ( 2541 PWs) bands (ev): -54.6146 -54.6146 -28.8892 -28.8892 -21.1764 -21.1764 -21.1028 -21.1028 -5.3854 -5.3854 -4.2453 -4.2453 3.2457 3.2457 4.3282 4.3282 4.7967 4.7967 5.9443 5.9443 6.5919 6.5919 6.7712 6.7712 9.2051 9.2051 9.8987 9.8987 10.4759 10.4759 12.1768 12.1768 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 0.1650-0.3114 ( 2550 PWs) bands (ev): -54.6146 -54.6146 -28.8893 -28.8893 -21.1766 -21.1766 -21.1029 -21.1029 -5.2318 -5.2318 -4.4584 -4.4584 3.9356 3.9356 3.9949 3.9949 4.7774 4.7774 5.9304 5.9304 6.1809 6.1809 6.6544 6.6544 9.2061 9.2061 9.8842 9.8842 10.7382 10.7382 12.2854 12.2854 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 0.3299-0.0000 ( 2553 PWs) bands (ev): -54.6119 -54.6119 -28.9036 -28.9036 -21.2108 -21.2108 -21.1401 -21.1401 -4.9455 -4.9455 -4.1304 -4.1304 3.4412 3.4412 4.0833 4.0833 4.4084 4.4084 4.9244 4.9244 6.1625 6.1625 6.5861 6.5861 8.8347 8.8347 10.6579 10.6579 10.9663 10.9663 13.0677 13.0689 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 0.3299 0.1557 ( 2537 PWs) bands (ev): -54.6119 -54.6119 -28.9034 -28.9034 -21.2108 -21.2108 -21.1400 -21.1400 -4.8154 -4.8154 -4.2940 -4.2940 3.6639 3.6639 3.7896 3.7896 4.8365 4.8365 4.9617 4.9617 6.0670 6.0670 6.2300 6.2300 8.8114 8.8114 10.6907 10.6907 10.9226 10.9226 13.0851 13.0851 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 0.3299-0.3114 ( 2536 PWs) bands (ev): -54.6119 -54.6119 -28.9034 -28.9034 -21.2109 -21.2109 -21.1400 -21.1400 -4.7368 -4.7368 -4.3753 -4.3753 3.3647 3.3647 3.7756 3.7756 4.8620 4.8620 5.1809 5.1809 6.2174 6.2174 6.4592 6.4592 8.7527 8.7527 10.7469 10.7469 11.1506 11.1506 12.5907 12.5907 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 0.4949-0.0000 ( 2513 PWs) bands (ev): -54.6098 -54.6098 -28.9147 -28.9147 -21.2593 -21.2593 -21.1470 -21.1470 -4.4856 -4.4856 -4.1165 -4.1165 2.6945 2.6945 4.3801 4.3801 4.6757 4.6757 4.9406 4.9406 5.5450 5.5450 6.0037 6.0037 8.5615 8.5615 11.2074 11.2074 11.5137 11.5137 13.3349 13.3349 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 0.4949 0.1557 ( 2529 PWs) bands (ev): -54.6098 -54.6098 -28.9148 -28.9148 -21.2594 -21.2594 -21.1472 -21.1472 -4.4557 -4.4557 -4.1476 -4.1476 2.6859 2.6859 4.0630 4.0630 4.8715 4.8715 5.0719 5.0719 5.5829 5.5829 6.0987 6.0987 8.5431 8.5431 11.2312 11.2312 11.5180 11.5180 13.1081 13.1081 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 0.4949-0.3114 ( 2514 PWs) bands (ev): -54.6098 -54.6098 -28.9147 -28.9147 -21.2593 -21.2593 -21.1471 -21.1471 -4.5460 -4.5460 -4.0312 -4.0312 2.5498 2.5498 3.7452 3.7452 4.7658 4.7658 5.1120 5.1120 6.1903 6.1903 6.4637 6.4637 8.4397 8.4397 11.2075 11.2075 11.4747 11.4747 13.0579 13.0580 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 = 0.1429 0.2474-0.0000 ( 2535 PWs) bands (ev): -54.6127 -54.6127 -28.8994 -28.8994 -21.1936 -21.1936 -21.1375 -21.1375 -5.1059 -5.1059 -4.1140 -4.1140 3.3625 3.3625 4.1863 4.1863 4.6031 4.6031 5.0305 5.0305 5.9342 5.9342 6.9323 6.9323 9.4875 9.4875 9.9201 9.9201 11.0017 11.0017 12.2914 12.2914 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 = 0.1429 0.2474 0.1557 ( 2544 PWs) bands (ev): -54.6127 -54.6127 -28.8995 -28.8995 -21.1937 -21.1937 -21.1376 -21.1376 -5.0067 -5.0067 -4.2446 -4.2446 3.4377 3.4377 4.1461 4.1461 4.6311 4.6311 5.1782 5.1782 5.9305 5.9305 6.7464 6.7464 9.5641 9.5641 9.8112 9.8112 11.1547 11.1547 12.4069 12.4069 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 = 0.1429 0.2474-0.3114 ( 2548 PWs) bands (ev): -54.6127 -54.6127 -28.8996 -28.8996 -21.1939 -21.1939 -21.1376 -21.1376 -4.8559 -4.8559 -4.4260 -4.4260 3.5921 3.5921 3.9172 3.9172 4.7920 4.7920 5.4290 5.4290 5.8623 5.8623 6.4907 6.4907 9.6259 9.6259 9.7510 9.7510 11.3203 11.3203 12.3604 12.3604 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 = 0.1429 0.4124-0.0000 ( 2530 PWs) bands (ev): -54.6102 -54.6102 -28.9122 -28.9122 -21.2366 -21.2366 -21.1580 -21.1580 -4.5574 -4.5574 -4.1612 -4.1612 3.2875 3.2875 4.1108 4.1108 4.3624 4.3624 4.8758 4.8758 5.4124 5.4124 6.1635 6.1635 9.3305 9.3305 10.5678 10.5678 11.5278 11.5278 12.5031 12.5031 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 = 0.1429 0.4124 0.1557 ( 2523 PWs) bands (ev): -54.6102 -54.6102 -28.9122 -28.9122 -21.2366 -21.2366 -21.1581 -21.1581 -4.4443 -4.4443 -4.2837 -4.2837 3.2665 3.2665 3.8212 3.8212 4.7082 4.7082 5.1124 5.1124 5.3789 5.3789 5.9942 5.9942 9.3915 9.3915 10.3740 10.3740 11.4975 11.4975 12.6819 12.6819 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 = 0.1429 0.4124-0.3114 ( 2524 PWs) bands (ev): -54.6102 -54.6102 -28.9122 -28.9122 -21.2365 -21.2365 -21.1582 -21.1582 -4.4745 -4.4745 -4.2428 -4.2428 3.0944 3.0944 3.5954 3.5954 4.8091 4.8091 5.3092 5.3092 5.5020 5.5020 6.2845 6.2845 9.2233 9.2233 10.4532 10.4532 11.4286 11.4286 12.6469 12.6470 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 = 0.1429 0.5774-0.0000 ( 2520 PWs) bands (ev): -54.6092 -54.6092 -28.9179 -28.9179 -21.2600 -21.2600 -21.1624 -21.1624 -4.3544 -4.3544 -4.1010 -4.1010 2.7375 2.7375 4.1466 4.1466 4.8755 4.8755 5.0117 5.0117 5.1670 5.1670 5.6149 5.6149 9.2656 9.2656 11.0499 11.0499 11.3188 11.3188 13.0308 13.0308 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 = 0.1429 0.5774 0.1557 ( 2520 PWs) bands (ev): -54.6092 -54.6092 -28.9179 -28.9179 -21.2600 -21.2600 -21.1625 -21.1625 -4.4024 -4.4024 -4.0438 -4.0438 2.7032 2.7032 3.9011 3.9011 4.8132 4.8132 4.9935 4.9935 5.4163 5.4163 5.9260 5.9260 9.1424 9.1424 11.0693 11.0693 11.3301 11.3301 12.8776 12.8776 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 = 0.1429 0.5774-0.3114 ( 2534 PWs) bands (ev): -54.6092 -54.6092 -28.9180 -28.9180 -21.2601 -21.2601 -21.1626 -21.1626 -4.4386 -4.4386 -3.9984 -3.9984 2.6620 2.6620 3.7478 3.7478 4.7988 4.7988 4.9270 4.9270 5.6104 5.6104 6.2260 6.2260 9.0028 9.0028 11.0890 11.0890 11.3454 11.3454 12.7955 12.7956 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 = 0.2857 0.4949-0.0000 ( 2500 PWs) bands (ev): -54.6089 -54.6089 -28.9190 -28.9190 -21.2475 -21.2475 -21.1822 -21.1822 -4.2397 -4.2397 -4.1513 -4.1513 3.2054 3.2054 3.8859 3.8859 4.1440 4.1440 4.9896 4.9896 5.1757 5.1757 5.8168 5.8168 9.8917 9.8917 10.7447 10.7447 11.2007 11.2007 12.6608 12.6608 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 = 0.2857 0.4949 0.1557 ( 2528 PWs) bands (ev): -54.6089 -54.6089 -28.9193 -28.9193 -21.2476 -21.2476 -21.1825 -21.1825 -4.2563 -4.2563 -4.1343 -4.1343 3.2297 3.2297 3.7149 3.7149 4.1679 4.1679 5.1043 5.1043 5.3485 5.3485 5.7241 5.7241 9.9162 9.9162 10.4883 10.4883 11.2213 11.2213 12.8080 12.8080 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 = 0.2857 0.4949-0.3114 ( 2524 PWs) bands (ev): -54.6089 -54.6089 -28.9193 -28.9193 -21.2475 -21.2475 -21.1826 -21.1826 -4.2693 -4.2693 -4.1210 -4.1210 3.2414 3.2414 3.5925 3.5925 4.2563 4.2563 4.9995 4.9995 5.5581 5.5581 5.7273 5.7273 9.9322 9.9322 10.2835 10.2835 11.2019 11.2019 12.9655 12.9655 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 0.1650-0.1557 ( 2541 PWs) bands (ev): -54.6146 -54.6146 -28.8892 -28.8892 -21.1764 -21.1764 -21.1028 -21.1028 -5.3936 -5.3936 -4.2309 -4.2309 3.1862 3.1862 4.3898 4.3898 4.7268 4.7268 5.8205 5.8205 6.7398 6.7398 6.8933 6.8933 9.2397 9.2397 9.8737 9.8737 10.5990 10.5990 12.3043 12.3043 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 0.3299-0.1557 ( 2537 PWs) bands (ev): -54.6119 -54.6119 -28.9034 -28.9034 -21.2108 -21.2108 -21.1400 -21.1400 -4.9007 -4.9007 -4.1779 -4.1779 3.1922 3.1922 3.9941 3.9941 4.7177 4.7177 4.8411 4.8411 6.3130 6.3130 6.8976 6.8976 8.7526 8.7526 10.6997 10.6997 11.2543 11.2543 12.4860 12.4860 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 0.4949-0.1557 ( 2529 PWs) bands (ev): -54.6098 -54.6098 -28.9148 -28.9148 -21.2594 -21.2594 -21.1472 -21.1472 -4.5648 -4.5648 -4.0113 -4.0113 2.5631 2.5631 3.8520 3.8520 4.8160 4.8160 4.9688 4.9688 6.1213 6.1213 6.3450 6.3450 8.4925 8.4925 11.1761 11.1761 11.4473 11.4473 13.2246 13.2248 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 =-0.1429 0.4124-0.1557 ( 2523 PWs) bands (ev): -54.6102 -54.6102 -28.9122 -28.9122 -21.2366 -21.2366 -21.1581 -21.1581 -4.5693 -4.5693 -4.1385 -4.1385 3.1046 3.1046 3.7097 3.7097 4.7619 4.7619 4.9585 4.9585 5.5564 5.5564 6.4299 6.4299 9.1809 9.1809 10.6431 10.6431 11.4703 11.4703 12.4700 12.4700 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 the Fermi energy is 8.0492 ev ! total energy = -167.38529397 Ry Harris-Foulkes estimate = -167.38529397 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -50.46383167 Ry hartree contribution = 32.95015123 Ry xc contribution = -51.77268985 Ry ewald contribution = -98.09892369 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HfS2.save init_run : 0.52s CPU 0.59s WALL ( 1 calls) electrons : 12.09s CPU 12.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.50s CPU 9.78s WALL ( 9 calls) sum_band : 2.08s CPU 2.13s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.02s WALL ( 10 calls) newd : 0.48s CPU 0.48s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 532 calls) cegterg : 8.96s CPU 9.12s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.76s WALL ( 252 calls) addusdens : 0.22s CPU 0.23s WALL ( 9 calls) Called by *egterg: h_psi : 5.26s CPU 5.38s WALL ( 1045 calls) s_psi : 0.34s CPU 0.35s WALL ( 1045 calls) g_psi : 0.01s CPU 0.01s WALL ( 765 calls) cdiaghg : 3.01s CPU 2.95s WALL ( 1017 calls) cegterg:over : 0.20s CPU 0.22s WALL ( 765 calls) cegterg:upda : 0.12s CPU 0.16s WALL ( 765 calls) cegterg:last : 0.07s CPU 0.08s WALL ( 252 calls) cdiaghg:chol : 0.18s CPU 0.16s WALL ( 1017 calls) cdiaghg:inve : 0.06s CPU 0.05s WALL ( 1017 calls) cdiaghg:para : 0.20s CPU 0.19s WALL ( 2034 calls) Called by h_psi: h_psi:vloc : 4.44s CPU 4.57s WALL ( 1045 calls) h_psi:vnl : 0.81s CPU 0.80s WALL ( 1045 calls) add_vuspsi : 0.40s CPU 0.44s WALL ( 1045 calls) General routines calbec : 0.50s CPU 0.48s WALL ( 1297 calls) fft : 0.06s CPU 0.06s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 5.07s CPU 5.18s WALL ( 103424 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 2.84s CPU 2.83s WALL ( 103794 calls) PWSCF : 14.98s CPU 16.18s WALL This run was terminated on: 18:56:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=