Program PWSCF v.5.1.1 starts on 19Jul2015 at 16:53:30 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 12 3 675 411 63 Max 18 13 4 688 429 72 Sum 847 613 187 32775 20125 3285 bravais-lattice index = 14 lattice parameter (alat) = 6.8446 a.u. unit-cell volume = 448.3647 (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 = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.844588 celldm(2)= 1.000000 celldm(3)= 1.614578 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 1.614578 ) 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 0.619357 ) PseudoPot. # 1 for S read from file: /home/autes/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: /home/autes/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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 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 0.1548393), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3096785), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1548393), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3096785), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1548393), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3096785), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1548393), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3096785), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1548393), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3096785), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1548393), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3096785), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1548393), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3096785), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1548393), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3096785), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1548393), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1548393), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1548393), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1548393), 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: 32775 G-vectors FFT dimensions: ( 36, 36, 60) Smooth grid: 20125 G-vectors FFT dimensions: ( 32, 32, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 106, 32) NL pseudopotentials 0.08 Mb ( 53, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 677) G-vector shells 0.00 Mb ( 347) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 106, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) 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 52.4 secs per-process dynamical memory: 28.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.98E-04, avg # of iterations = 1.1 total cpu time spent up to now is 61.6 secs total energy = -167.36199377 Ry Harris-Foulkes estimate = -167.45341551 Ry estimated scf accuracy < 0.23840326 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.5 secs total energy = -167.38060262 Ry Harris-Foulkes estimate = -167.39137526 Ry estimated scf accuracy < 0.03699613 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.4 total cpu time spent up to now is 67.4 secs total energy = -167.38440152 Ry Harris-Foulkes estimate = -167.38509713 Ry estimated scf accuracy < 0.00738857 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 3.6 total cpu time spent up to now is 70.3 secs total energy = -167.38527255 Ry Harris-Foulkes estimate = -167.38514094 Ry estimated scf accuracy < 0.00176696 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.36E-06, avg # of iterations = 3.0 total cpu time spent up to now is 72.9 secs total energy = -167.38535794 Ry Harris-Foulkes estimate = -167.38536581 Ry estimated scf accuracy < 0.00006010 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 4.6 total cpu time spent up to now is 76.2 secs total energy = -167.38537014 Ry Harris-Foulkes estimate = -167.38537138 Ry estimated scf accuracy < 0.00000459 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 3.1 total cpu time spent up to now is 79.2 secs total energy = -167.38536955 Ry Harris-Foulkes estimate = -167.38537142 Ry estimated scf accuracy < 0.00000411 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 2.6 total cpu time spent up to now is 81.9 secs total energy = -167.38537053 Ry Harris-Foulkes estimate = -167.38537067 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.35E-09, avg # of iterations = 4.3 total cpu time spent up to now is 85.5 secs total energy = -167.38537055 Ry Harris-Foulkes estimate = -167.38537094 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 88.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2539 PWs) bands (ev): -54.5216 -54.5216 -28.7911 -28.7911 -21.0837 -21.0837 -20.9845 -20.9845 -5.6942 -5.6942 -3.9822 -3.9822 2.5865 2.5865 4.6857 4.6857 4.7197 4.7197 7.1837 7.1837 7.3587 7.3587 7.4376 7.4376 9.3704 9.3704 9.4180 9.4180 10.0094 10.0094 12.6810 12.6810 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 0.1548 ( 2502 PWs) bands (ev): -54.5215 -54.5215 -28.7907 -28.7907 -21.0834 -21.0834 -20.9844 -20.9844 -5.5765 -5.5765 -4.1890 -4.1890 3.0651 3.0651 4.7091 4.7091 4.7438 4.7438 6.4877 6.4877 7.1451 7.1451 7.2790 7.2790 9.3659 9.3659 9.3925 9.3925 10.1935 10.1935 12.9119 12.9120 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 0.0000-0.3097 ( 2508 PWs) bands (ev): -54.5215 -54.5215 -28.7908 -28.7908 -21.0838 -21.0838 -20.9844 -20.9844 -5.4186 -5.4186 -4.4307 -4.4307 3.8090 3.8090 4.7335 4.7335 4.7690 4.7690 5.4513 5.4513 7.0663 7.0663 7.2011 7.2011 9.3486 9.3486 9.3669 9.3669 10.2708 10.2708 13.1664 13.1665 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 ( 2543 PWs) bands (ev): -54.5203 -54.5203 -28.7978 -28.7978 -21.0886 -21.0886 -21.0135 -21.0135 -5.4638 -5.4638 -4.0158 -4.0158 2.8783 2.8783 4.4507 4.4507 4.8144 4.8144 6.0328 6.0328 6.8121 6.8121 7.3583 7.3583 9.3145 9.3145 9.9569 9.9569 10.3424 10.3424 12.3672 12.3672 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 0.1548 ( 2532 PWs) bands (ev): -54.5203 -54.5203 -28.7977 -28.7977 -21.0887 -21.0887 -21.0135 -21.0135 -5.3550 -5.3550 -4.1872 -4.1872 3.2205 3.2205 4.4439 4.4439 4.7971 4.7971 5.8855 5.8855 6.8035 6.8035 6.9501 6.9501 9.3048 9.3048 9.9555 9.9555 10.6698 10.6698 12.3893 12.3893 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 0.1650-0.3097 ( 2536 PWs) bands (ev): -54.5203 -54.5203 -28.7977 -28.7977 -21.0889 -21.0889 -21.0135 -21.0135 -5.1942 -5.1942 -4.4137 -4.4137 3.9707 3.9707 4.0462 4.0462 4.8469 4.8469 5.9904 5.9904 6.2328 6.2328 6.7285 6.7285 9.2756 9.2756 9.9660 9.9660 10.8169 10.8169 12.3667 12.3667 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 ( 2525 PWs) bands (ev): -54.5175 -54.5175 -28.8125 -28.8125 -21.1249 -21.1249 -21.0515 -21.0515 -4.8988 -4.8988 -4.0838 -4.0838 3.4833 3.4833 4.1289 4.1289 4.4528 4.4528 4.9908 4.9908 6.2336 6.2336 6.6381 6.6381 8.8898 8.8898 10.7465 10.7465 11.0418 11.0418 13.1603 13.1618 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 0.1548 ( 2528 PWs) bands (ev): -54.5175 -54.5175 -28.8126 -28.8126 -21.1249 -21.1249 -21.0515 -21.0515 -4.8548 -4.8548 -4.1303 -4.1303 3.2366 3.2366 4.0423 4.0423 4.7587 4.7587 4.9069 4.9069 6.3828 6.3828 6.9472 6.9472 8.8005 8.8005 10.7908 10.7908 11.3405 11.3405 12.5794 12.5795 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 0.3299-0.3097 ( 2524 PWs) bands (ev): -54.5175 -54.5175 -28.8125 -28.8125 -21.1250 -21.1250 -21.0516 -21.0516 -4.6917 -4.6917 -4.3271 -4.3271 3.4104 3.4104 3.8274 3.8274 4.9278 4.9278 5.2139 5.2139 6.2854 6.2854 6.5094 6.5094 8.8058 8.8058 10.8376 10.8376 11.2322 11.2322 12.6848 12.6849 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 ( 2509 PWs) bands (ev): -54.5152 -54.5152 -28.8244 -28.8244 -21.1757 -21.1757 -21.0584 -21.0584 -4.4379 -4.4379 -4.0599 -4.0599 2.7304 2.7304 4.4165 4.4165 4.7216 4.7216 4.9984 4.9984 5.5933 5.5933 6.0805 6.0805 8.6130 8.6130 11.3161 11.3161 11.6280 11.6280 13.4129 13.4130 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 0.1548 ( 2514 PWs) bands (ev): -54.5152 -54.5152 -28.8245 -28.8245 -21.1757 -21.1757 -21.0585 -21.0585 -4.5173 -4.5173 -3.9543 -3.9543 2.6011 2.6011 3.8921 3.8921 4.8760 4.8760 5.0107 5.0107 6.1870 6.1870 6.4001 6.4001 8.5363 8.5363 11.2858 11.2858 11.5606 11.5606 13.3154 13.3155 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 0.4949-0.3097 ( 2502 PWs) bands (ev): -54.5152 -54.5152 -28.8244 -28.8244 -21.1757 -21.1757 -21.0585 -21.0585 -4.4993 -4.4993 -3.9735 -3.9735 2.5887 2.5887 3.7915 3.7915 4.8262 4.8262 5.1460 5.1460 6.2572 6.2572 6.5178 6.5178 8.4806 8.4806 11.3154 11.3154 11.5832 11.5832 13.1457 13.1457 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 ( 2523 PWs) bands (ev): -54.5182 -54.5182 -28.8083 -28.8083 -21.1068 -21.1068 -21.0491 -21.0491 -5.0611 -5.0611 -4.0687 -4.0687 3.4014 3.4014 4.2338 4.2338 4.6574 4.6574 5.1003 5.1003 5.9930 5.9930 6.9880 6.9880 9.5520 9.5520 9.9904 9.9904 11.0817 11.0817 12.3785 12.3785 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 0.1548 ( 2529 PWs) bands (ev): -54.5183 -54.5183 -28.8084 -28.8084 -21.1069 -21.1069 -21.0493 -21.0493 -4.9622 -4.9622 -4.1990 -4.1990 3.4814 3.4814 4.1957 4.1957 4.6836 4.6836 5.2416 5.2416 5.9907 5.9907 6.7980 6.7980 9.6291 9.6291 9.8824 9.8824 11.2403 11.2403 12.4871 12.4871 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 0.2474-0.3097 ( 2528 PWs) bands (ev): -54.5183 -54.5183 -28.8084 -28.8084 -21.1070 -21.1070 -21.0493 -21.0493 -4.8123 -4.8123 -4.3796 -4.3796 3.6386 3.6386 3.9706 3.9706 4.8460 4.8460 5.4809 5.4809 5.9247 5.9247 6.5392 6.5392 9.6946 9.6946 9.8215 9.8215 11.4122 11.4122 12.4533 12.4533 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 ( 2513 PWs) bands (ev): -54.5157 -54.5157 -28.8217 -28.8217 -21.1521 -21.1521 -21.0699 -21.0699 -4.5059 -4.5059 -4.1114 -4.1114 3.3312 3.3312 4.1497 4.1497 4.4094 4.4094 4.9341 4.9341 5.4685 5.4685 6.2166 6.2166 9.3944 9.3944 10.6466 10.6466 11.6414 11.6414 12.5902 12.5902 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 0.1548 ( 2510 PWs) bands (ev): -54.5157 -54.5157 -28.8217 -28.8217 -21.1520 -21.1520 -21.0699 -21.0699 -4.5195 -4.5195 -4.0868 -4.0868 3.1504 3.1504 3.7510 3.7510 4.8212 4.8212 5.0015 5.0015 5.6141 5.6141 6.4795 6.4795 9.2363 9.2363 10.7251 10.7251 11.5835 11.5835 12.5549 12.5549 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 0.4124-0.3097 ( 2518 PWs) bands (ev): -54.5157 -54.5157 -28.8218 -28.8218 -21.1521 -21.1521 -21.0700 -21.0700 -4.4262 -4.4262 -4.1897 -4.1897 3.1400 3.1400 3.6417 3.6417 4.8671 4.8671 5.3488 5.3488 5.5617 5.5617 6.3298 6.3298 9.2792 9.2792 10.5283 10.5283 11.5404 11.5404 12.7285 12.7286 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 ( 2510 PWs) bands (ev): -54.5145 -54.5145 -28.8277 -28.8277 -21.1765 -21.1765 -21.0743 -21.0743 -4.3059 -4.3059 -4.0420 -4.0420 2.7743 2.7743 4.1873 4.1873 4.9218 4.9218 5.0595 5.0595 5.2261 5.2261 5.6693 5.6693 9.3288 9.3288 11.1591 11.1591 11.4261 11.4261 13.1186 13.1186 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 0.1548 ( 2510 PWs) bands (ev): -54.5145 -54.5145 -28.8277 -28.8277 -21.1765 -21.1765 -21.0743 -21.0743 -4.3536 -4.3536 -3.9852 -3.9852 2.7413 2.7413 3.9456 3.9456 4.8642 4.8642 5.0429 5.0429 5.4689 5.4689 5.9756 5.9756 9.1999 9.1999 11.1751 11.1751 11.4360 11.4360 12.9627 12.9628 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 0.5774-0.3097 ( 2506 PWs) bands (ev): -54.5145 -54.5145 -28.8276 -28.8276 -21.1765 -21.1765 -21.0744 -21.0744 -4.3898 -4.3898 -3.9398 -3.9398 2.7012 2.7012 3.7956 3.7956 4.8523 4.8523 4.9727 4.9727 5.6619 5.6619 6.2749 6.2749 9.0533 9.0533 11.1916 11.1916 11.4498 11.4498 12.8762 12.8762 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 ( 2498 PWs) bands (ev): -54.5143 -54.5143 -28.8290 -28.8290 -21.1638 -21.1638 -21.0947 -21.0947 -4.1856 -4.1856 -4.0968 -4.0968 3.2508 3.2508 3.9257 3.9257 4.1913 4.1913 5.0383 5.0383 5.2212 5.2212 5.8672 5.8672 9.9789 9.9789 10.8232 10.8232 11.3026 11.3026 12.7459 12.7459 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 0.1548 ( 2503 PWs) bands (ev): -54.5143 -54.5143 -28.8290 -28.8290 -21.1638 -21.1638 -21.0948 -21.0948 -4.2034 -4.2034 -4.0789 -4.0789 3.2743 3.2743 3.7590 3.7590 4.2198 4.2198 5.1486 5.1486 5.3931 5.3931 5.7726 5.7726 9.9983 9.9983 10.5586 10.5586 11.3220 11.3220 12.8913 12.8913 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 0.4949-0.3097 ( 2520 PWs) bands (ev): -54.5143 -54.5143 -28.8292 -28.8292 -21.1639 -21.1639 -21.0950 -21.0950 -4.2171 -4.2171 -4.0650 -4.0650 3.2862 3.2862 3.6389 3.6389 4.3099 4.3099 5.0491 5.0491 5.6005 5.6005 5.7695 5.7695 10.0092 10.0092 10.3463 10.3463 11.3002 11.3002 13.0482 13.0482 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 0.1650-0.1548 ( 2532 PWs) bands (ev): -54.5203 -54.5203 -28.7977 -28.7977 -21.0887 -21.0887 -21.0135 -21.0135 -5.3467 -5.3467 -4.2016 -4.2016 3.2801 3.2801 4.3825 4.3825 4.8661 4.8661 6.0100 6.0100 6.6634 6.6634 6.8202 6.8202 9.2762 9.2762 9.9790 9.9790 10.5412 10.5412 12.2617 12.2617 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 0.3299-0.1548 ( 2528 PWs) bands (ev): -54.5175 -54.5175 -28.8126 -28.8126 -21.1249 -21.1249 -21.0515 -21.0515 -4.7686 -4.7686 -4.2476 -4.2476 3.7116 3.7116 3.8364 3.8364 4.8739 4.8739 5.0263 5.0263 6.1359 6.1359 6.2831 6.2831 8.8701 8.8701 10.7760 10.7760 10.9972 10.9972 13.1825 13.1826 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 0.4949-0.1548 ( 2514 PWs) bands (ev): -54.5152 -54.5152 -28.8245 -28.8245 -21.1757 -21.1757 -21.0585 -21.0585 -4.4094 -4.4094 -4.0896 -4.0896 2.7231 2.7231 4.1100 4.1100 4.9298 4.9298 5.1063 5.1063 5.6299 5.6299 6.1749 6.1749 8.5924 8.5924 11.3384 11.3384 11.6255 11.6255 13.1823 13.1823 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 0.4124-0.1548 ( 2510 PWs) bands (ev): -54.5157 -54.5157 -28.8217 -28.8217 -21.1520 -21.1520 -21.0699 -21.0699 -4.3926 -4.3926 -4.2342 -4.2342 3.3103 3.3103 3.8695 3.8695 4.7577 4.7577 5.1575 5.1575 5.4368 5.4368 6.0452 6.0452 9.4562 9.4562 10.4456 10.4456 11.6103 11.6103 12.7647 12.7647 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 8.1285 ev ! total energy = -167.38537077 Ry Harris-Foulkes estimate = -167.38537073 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -50.50408686 Ry hartree contribution = 33.03386026 Ry xc contribution = -51.78442813 Ry ewald contribution = -98.13071604 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HfS2.save init_run : 6.39s CPU 23.41s WALL ( 1 calls) electrons : 33.05s CPU 36.75s WALL ( 1 calls) Called by init_run: wfcinit : 0.95s CPU 2.12s WALL ( 1 calls) potinit : 0.66s CPU 2.96s WALL ( 1 calls) Called by electrons: c_bands : 26.15s CPU 26.82s WALL ( 11 calls) sum_band : 4.58s CPU 5.48s WALL ( 11 calls) v_of_rho : 0.44s CPU 1.61s WALL ( 11 calls) v_h : 0.05s CPU 0.06s WALL ( 11 calls) v_xc : 0.38s CPU 1.06s WALL ( 11 calls) newd : 1.75s CPU 2.22s WALL ( 11 calls) mix_rho : 0.34s CPU 1.44s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 644 calls) cegterg : 24.60s CPU 24.81s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.62s WALL ( 308 calls) addusdens : 0.45s CPU 0.52s WALL ( 11 calls) Called by *egterg: h_psi : 14.34s CPU 15.53s WALL ( 1258 calls) s_psi : 1.71s CPU 1.85s WALL ( 1258 calls) g_psi : 0.01s CPU 0.03s WALL ( 922 calls) cdiaghg : 5.32s CPU 5.28s WALL ( 1202 calls) cegterg:over : 1.64s CPU 1.39s WALL ( 922 calls) cegterg:upda : 0.05s CPU 0.21s WALL ( 922 calls) cegterg:last : 0.03s CPU 0.10s WALL ( 308 calls) Called by h_psi: h_psi:vloc : 11.40s CPU 11.87s WALL ( 1258 calls) h_psi:vnl : 2.93s CPU 3.63s WALL ( 1258 calls) add_vuspsi : 0.83s CPU 1.30s WALL ( 1258 calls) General routines calbec : 2.91s CPU 2.78s WALL ( 1566 calls) fft : 0.90s CPU 2.71s WALL ( 335 calls) ffts : 0.05s CPU 0.20s WALL ( 88 calls) fftw : 13.24s CPU 13.53s WALL ( 119544 calls) interpolate : 0.19s CPU 0.54s WALL ( 88 calls) Parallel routines fft_scatter : 10.57s CPU 11.07s WALL ( 119967 calls) PWSCF : 0m45.56s CPU 1m32.92s WALL This run was terminated on: 16:55: 0 19Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=