Program PWSCF v.5.1.1 starts on 29Dec2015 at 6:20:44 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 42 30 8 1462 873 130 Max 43 31 9 1467 889 135 Sum 2061 1473 421 70319 42211 6355 bravais-lattice index = 14 lattice parameter (alat) = 10.4664 a.u. unit-cell volume = 1146.5593 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 10.466436 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 70319 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 42211 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 228, 100) NL pseudopotentials 0.71 Mb ( 114, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1467) G-vector shells 0.00 Mb ( 387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 228, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 1.25 Mb ( 408, 2, 100) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 83.99823, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 57.3 secs per-process dynamical memory: 52.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 72.0 secs total energy = -541.78635678 Ry Harris-Foulkes estimate = -542.65192711 Ry estimated scf accuracy < 1.85980784 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 3.0 total cpu time spent up to now is 83.2 secs total energy = -541.95610699 Ry Harris-Foulkes estimate = -543.00857014 Ry estimated scf accuracy < 5.42541273 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-03, avg # of iterations = 2.0 total cpu time spent up to now is 92.7 secs total energy = -542.46866543 Ry Harris-Foulkes estimate = -542.48731843 Ry estimated scf accuracy < 0.06295607 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 4.1 total cpu time spent up to now is 106.5 secs total energy = -542.48627391 Ry Harris-Foulkes estimate = -542.48654503 Ry estimated scf accuracy < 0.00223406 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 9.0 total cpu time spent up to now is 127.4 secs total energy = -542.48667335 Ry Harris-Foulkes estimate = -542.48670968 Ry estimated scf accuracy < 0.00042882 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-07, avg # of iterations = 1.1 total cpu time spent up to now is 135.1 secs total energy = -542.48667068 Ry Harris-Foulkes estimate = -542.48668955 Ry estimated scf accuracy < 0.00010702 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 2.5 total cpu time spent up to now is 144.2 secs total energy = -542.48668251 Ry Harris-Foulkes estimate = -542.48668450 Ry estimated scf accuracy < 0.00000450 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-09, avg # of iterations = 3.4 total cpu time spent up to now is 158.6 secs total energy = -542.48668471 Ry Harris-Foulkes estimate = -542.48668513 Ry estimated scf accuracy < 0.00000118 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 167.4 secs total energy = -542.48668487 Ry Harris-Foulkes estimate = -542.48668489 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 179.2 secs total energy = -542.48668490 Ry Harris-Foulkes estimate = -542.48668490 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-11, avg # of iterations = 1.5 total cpu time spent up to now is 187.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5257 PWs) bands (ev): -5.4511 -5.4511 -3.5965 -3.5965 -3.5962 -3.5962 -3.5962 -3.5962 0.1793 0.1793 0.1828 0.1828 0.1828 0.1828 1.4801 1.4801 4.5125 4.5125 4.5153 4.5153 4.5153 4.5153 5.0608 5.0608 5.0768 5.0768 5.0768 5.0768 5.6982 5.6982 5.6982 5.6982 5.7820 5.7820 5.7977 5.7977 5.7977 5.7977 6.0324 6.0324 6.7472 6.7472 6.7472 6.7472 6.7891 6.7891 7.0650 7.0650 7.0650 7.0650 8.0842 8.0842 8.1494 8.1494 8.1494 8.1494 8.3841 8.3841 8.4198 8.4198 8.4198 8.4198 8.4478 8.4478 8.4478 8.4478 8.5135 8.5135 8.5591 8.5591 8.5591 8.5591 8.6690 8.6690 8.6690 8.6690 8.6793 8.6793 8.7335 8.7335 10.3703 10.3703 10.3703 10.3703 10.3982 10.3982 12.1901 12.1901 12.5873 12.5873 12.5873 12.5873 12.6476 12.6476 13.6325 13.6325 13.6325 13.6325 14.9628 14.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 5245 PWs) bands (ev): -5.3193 -5.3193 -3.8985 -3.8985 -3.5640 -3.5636 -3.4958 -3.4954 -0.0545 -0.0517 0.2353 0.2369 0.5675 0.5710 1.2254 1.2280 4.0367 4.0418 4.2755 4.2783 4.2950 4.2960 4.8455 4.8572 4.9551 4.9556 5.1224 5.1226 5.6405 5.6427 5.7755 5.7820 5.9540 5.9607 6.0330 6.0400 6.0885 6.0961 6.4311 6.4341 6.6563 6.6690 6.7818 6.7939 7.1000 7.1155 7.1989 7.2046 7.3943 7.4001 7.7756 7.8051 7.8078 7.8252 8.2545 8.2561 8.3561 8.3632 8.4206 8.4365 8.4616 8.4687 8.4765 8.5083 8.5572 8.5601 8.5782 8.5891 8.6171 8.6277 8.6535 8.6560 8.6798 8.7143 8.7476 8.7515 8.8994 8.9036 9.0600 9.0637 10.3483 10.3596 10.4750 10.4752 10.5515 10.5693 11.9568 11.9608 12.5188 12.5209 12.5769 12.5795 12.7032 12.7056 13.1899 13.1908 13.5493 13.5511 14.5775 14.5779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 5270 PWs) bands (ev): -4.9476 -4.9475 -4.4178 -4.4177 -3.4986 -3.4980 -3.4664 -3.4658 0.0100 0.0141 0.2357 0.2406 0.8079 0.8139 0.8800 0.8867 3.7564 3.7607 3.8457 3.8471 3.9575 3.9598 4.3465 4.3482 4.9471 4.9531 5.0004 5.0052 5.8441 5.8472 5.9408 5.9409 6.0097 6.0202 6.1340 6.1437 6.6128 6.6211 6.7753 6.7843 6.9287 6.9340 6.9880 6.9900 7.2409 7.2526 7.4570 7.4596 7.4727 7.5024 7.7982 7.8084 8.0980 8.1124 8.2389 8.2527 8.3177 8.3225 8.3816 8.3951 8.4092 8.4167 8.5508 8.5572 8.5645 8.5655 8.5868 8.6000 8.6917 8.7290 8.7738 8.7793 8.8603 8.8864 8.9172 8.9197 9.0255 9.0442 9.2712 9.2829 10.5168 10.5244 10.8031 10.8040 11.0821 11.0902 11.3901 11.3911 11.9031 11.9047 12.1342 12.1392 12.9373 12.9510 13.2640 13.2672 13.5768 13.5788 13.9878 13.9980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9837 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 5271 PWs) bands (ev): -5.1916 -5.1916 -3.9397 -3.9395 -3.6842 -3.6838 -3.4819 -3.4816 -0.1642 -0.1624 0.3520 0.3552 0.6351 0.6371 1.0177 1.0215 3.8634 3.8652 3.9243 3.9354 4.4585 4.4646 4.7921 4.8047 4.9407 4.9470 5.1418 5.1506 5.2659 5.2764 5.7570 5.7593 5.9744 5.9793 6.2636 6.2786 6.3635 6.3771 6.4893 6.5059 6.8120 6.8423 6.9764 7.0177 7.1671 7.1955 7.3184 7.3411 7.6053 7.6172 7.7547 7.7610 7.8871 7.9038 8.3108 8.3259 8.3680 8.3693 8.4072 8.4201 8.4581 8.4709 8.4740 8.4964 8.5409 8.5516 8.5952 8.6137 8.6228 8.6319 8.7027 8.7249 8.7452 8.7714 8.9040 8.9195 9.0130 9.0261 9.0954 9.1020 10.4205 10.4389 10.4813 10.4875 10.8070 10.8229 11.9641 11.9750 12.2112 12.2303 12.4192 12.4299 12.5830 12.5989 12.9968 13.0054 13.4014 13.4041 14.3602 14.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9785 0.9342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 5262 PWs) bands (ev): -4.8342 -4.8341 -4.3392 -4.3391 -3.6300 -3.6299 -3.5228 -3.5226 -0.0997 -0.0977 0.1989 0.2027 0.7293 0.7306 0.8205 0.8245 3.7340 3.7370 3.9464 3.9558 4.1921 4.1953 4.3400 4.3493 4.5367 4.5466 4.8605 4.8706 5.5997 5.6076 5.9865 5.9970 6.3200 6.3304 6.4988 6.5126 6.5602 6.5697 6.8410 6.8434 6.9242 6.9399 7.0017 7.0236 7.2841 7.3142 7.5864 7.6004 7.8402 7.8690 7.9313 7.9482 8.0869 8.1027 8.2546 8.2564 8.2979 8.3161 8.4094 8.4240 8.4948 8.5068 8.5286 8.5468 8.5738 8.5880 8.6645 8.6705 8.6908 8.6999 8.8043 8.8218 8.8292 8.8610 8.9664 8.9755 9.0008 9.0106 9.3726 9.3968 10.5485 10.5520 10.7917 10.8010 11.0767 11.0886 11.4190 11.4231 11.8128 11.8182 12.0958 12.1064 12.3484 12.3591 12.7508 12.7555 13.6618 13.6636 13.9655 13.9717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9929 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 5280 PWs) bands (ev): -4.5318 -4.5317 -4.2411 -4.2410 -3.8523 -3.8521 -3.7040 -3.7037 -0.1746 -0.1741 -0.0373 -0.0359 0.7472 0.7480 0.7936 0.7967 3.5219 3.5268 3.6526 3.6585 3.9958 3.9997 4.1147 4.1215 5.0468 5.0540 5.3544 5.3574 5.6376 5.6384 5.8280 5.8320 6.5433 6.5443 6.6477 6.6673 6.7757 6.7859 6.9669 6.9751 7.1021 7.1107 7.2945 7.3145 7.3338 7.3548 7.4561 7.4607 7.7380 7.7725 8.0734 8.0910 8.1087 8.1286 8.1630 8.2052 8.3526 8.3601 8.3695 8.4009 8.4384 8.4727 8.5541 8.5684 8.6093 8.6157 8.6463 8.6559 8.6720 8.7014 8.7744 8.7872 9.0283 9.0381 9.1826 9.1975 9.2297 9.2402 9.7009 9.7140 10.7349 10.7438 10.8310 10.8532 11.0457 11.0513 11.4545 11.4767 11.6241 11.6306 11.8654 11.8772 11.9420 11.9525 12.1781 12.1849 13.7147 13.7174 13.9862 13.9950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 0.8862 0.6039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5263 PWs) bands (ev): -5.0683 -5.0683 -3.9455 -3.9450 -3.7440 -3.7434 -3.5315 -3.5314 -0.2637 -0.2629 0.3991 0.4035 0.6102 0.6107 0.8393 0.8437 3.8218 3.8223 3.8556 3.8603 4.2027 4.2030 4.8816 4.8873 4.9139 4.9265 5.4950 5.4954 5.5027 5.5070 5.5414 5.5465 5.8985 5.9047 6.1895 6.1932 6.2504 6.2648 6.7374 6.7480 7.0477 7.0648 7.1632 7.1930 7.2075 7.2245 7.5052 7.5092 7.6687 7.6703 7.7288 7.7311 8.1252 8.1497 8.1821 8.2280 8.3839 8.3954 8.3955 8.4143 8.4201 8.4297 8.4891 8.4964 8.5290 8.5332 8.5514 8.5756 8.7067 8.7301 8.7439 8.7687 8.7780 8.7936 9.0107 9.0216 9.0488 9.0819 9.0990 9.1143 10.4901 10.4936 10.6047 10.6136 11.0369 11.0390 11.9070 11.9148 12.1176 12.1187 12.3244 12.3310 12.5824 12.5975 12.6247 12.6378 13.1864 13.1899 14.0344 14.0411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5264 PWs) bands (ev): -4.7265 -4.7264 -4.2669 -4.2668 -3.6927 -3.6924 -3.5901 -3.5899 -0.2357 -0.2346 0.0786 0.0810 0.6468 0.6483 0.7248 0.7281 3.6514 3.6553 3.7333 3.7401 4.4325 4.4396 4.5139 4.5267 4.7030 4.7127 5.1366 5.1396 5.6805 5.6856 5.9433 5.9509 6.2659 6.2775 6.3555 6.3628 6.4646 6.4706 6.9243 6.9338 7.0408 7.0531 7.2354 7.2441 7.4734 7.4975 7.6088 7.6259 7.8257 7.8438 7.9724 7.9954 8.1042 8.1217 8.3025 8.3065 8.3527 8.3682 8.4114 8.4215 8.4676 8.4830 8.5009 8.5297 8.5643 8.5854 8.6057 8.6295 8.6919 8.7167 8.7564 8.7640 8.8702 8.8822 8.9536 8.9569 9.0703 9.0878 9.3611 9.3783 10.5799 10.5845 10.8899 10.9033 11.1227 11.1316 11.5429 11.5568 11.7353 11.7426 11.9601 11.9739 12.3902 12.3954 12.4483 12.4560 13.5865 13.5915 13.7762 13.7825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0935 0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5276 PWs) bands (ev): -4.4426 -4.4424 -4.1756 -4.1754 -3.8537 -3.8534 -3.7336 -3.7333 -0.3097 -0.3091 -0.1508 -0.1495 0.4621 0.4629 0.5353 0.5372 3.7052 3.7077 3.8769 3.8818 4.2191 4.2235 4.4149 4.4187 5.0625 5.0715 5.4307 5.4372 5.7529 5.7563 5.8448 5.8522 6.4232 6.4314 6.5358 6.5509 6.6014 6.6131 6.8646 6.8695 7.3528 7.3602 7.4610 7.4796 7.5517 7.5538 7.7221 7.7552 7.8367 7.8442 8.0085 8.0149 8.1613 8.1896 8.2181 8.2440 8.3530 8.3788 8.3867 8.4106 8.4451 8.4703 8.5083 8.5333 8.5863 8.6017 8.6106 8.6150 8.6835 8.6887 8.7404 8.7513 8.9515 8.9690 9.0616 9.0859 9.1981 9.2083 9.4863 9.4970 10.6116 10.6158 10.7531 10.7652 11.0630 11.0754 11.2657 11.2821 11.7064 11.7149 11.8139 11.8266 11.9916 11.9984 12.1227 12.1288 13.6920 13.6960 13.7979 13.8031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 5283 PWs) bands (ev): -4.2201 -4.2199 -4.0573 -4.0569 -3.9033 -3.9028 -3.8242 -3.8239 -0.4197 -0.4189 -0.2970 -0.2957 0.0151 0.0162 0.1135 0.1149 4.0669 4.0677 4.2588 4.2656 4.5173 4.5222 4.5385 4.5419 5.3519 5.3574 5.6018 5.6081 5.8858 5.8884 5.9680 5.9714 6.0592 6.0688 6.3909 6.3996 6.4451 6.4493 6.4533 6.4540 7.8490 7.8898 7.8944 7.8997 7.9082 7.9266 7.9763 7.9943 8.0451 8.0539 8.1710 8.2108 8.2372 8.3027 8.3048 8.3064 8.3881 8.4079 8.4117 8.4119 8.4357 8.4522 8.5010 8.5143 8.5844 8.5926 8.6063 8.6342 8.7402 8.7414 8.7787 8.7963 8.8380 8.8455 9.0609 9.0610 9.0936 9.1028 9.1070 9.1214 10.3482 10.3554 10.5218 10.5462 10.7339 10.7649 10.8440 10.8520 11.5154 11.5250 11.7497 11.7637 11.7775 11.7801 11.9138 11.9212 13.7027 13.7047 13.8894 13.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9990 0.7498 0.6252 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 0.4000 0.2000 ( 5262 PWs) bands (ev): -4.8343 -4.8342 -4.3395 -4.3394 -3.6291 -3.6288 -3.5228 -3.5224 -0.1213 -0.1193 0.1652 0.1682 0.7765 0.7795 0.8797 0.8841 3.5305 3.5357 3.5745 3.5843 4.3540 4.3646 4.4864 4.4991 4.9386 4.9494 5.1175 5.1239 5.4854 5.4890 5.7238 5.7316 6.2962 6.3057 6.3666 6.3719 6.5564 6.5619 6.8417 6.8501 6.9805 6.9952 7.1323 7.1509 7.3563 7.3653 7.4190 7.4442 7.6386 7.6591 7.9412 7.9494 8.2059 8.2104 8.2876 8.2899 8.3613 8.3922 8.4008 8.4058 8.4234 8.4568 8.5353 8.5509 8.5603 8.5686 8.6464 8.6532 8.7193 8.7304 8.7747 8.7890 8.8669 8.8740 8.9578 8.9747 8.9952 9.0231 9.3465 9.3581 10.5605 10.5768 10.8549 10.8652 11.1112 11.1198 11.4696 11.4850 11.8403 11.8650 11.9657 11.9805 12.6833 12.6911 12.8338 12.8415 13.5968 13.6056 13.9516 13.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5743 0.3870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8590 ev ! total energy = -542.48668490 Ry Harris-Foulkes estimate = -542.48668490 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -84.38217817 Ry hartree contribution = 125.08017586 Ry xc contribution = -205.10717931 Ry ewald contribution = -378.07705127 Ry smearing contrib. (-TS) = -0.00045201 Ry convergence has been achieved in 11 iterations Writing output data file NiPS.save init_run : 6.87s CPU 25.71s WALL ( 1 calls) electrons : 125.74s CPU 130.38s WALL ( 1 calls) Called by init_run: wfcinit : 3.22s CPU 4.43s WALL ( 1 calls) potinit : 0.34s CPU 2.56s WALL ( 1 calls) Called by electrons: c_bands : 102.42s CPU 103.77s WALL ( 11 calls) sum_band : 14.30s CPU 14.96s WALL ( 11 calls) v_of_rho : 0.16s CPU 1.31s WALL ( 12 calls) v_h : 0.02s CPU 0.03s WALL ( 12 calls) v_xc : 0.14s CPU 0.70s WALL ( 12 calls) newd : 8.70s CPU 9.24s WALL ( 12 calls) mix_rho : 0.39s CPU 1.59s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.20s WALL ( 253 calls) cegterg : 98.29s CPU 99.49s WALL ( 121 calls) Called by sum_band: sum_band:bec : 2.87s CPU 2.89s WALL ( 121 calls) addusdens : 2.33s CPU 2.35s WALL ( 11 calls) Called by *egterg: h_psi : 40.22s CPU 41.41s WALL ( 512 calls) s_psi : 10.96s CPU 11.20s WALL ( 512 calls) g_psi : 0.06s CPU 0.06s WALL ( 380 calls) cdiaghg : 34.08s CPU 34.16s WALL ( 501 calls) cegterg:over : 6.89s CPU 6.82s WALL ( 380 calls) cegterg:upda : 1.67s CPU 1.73s WALL ( 380 calls) cegterg:last : 0.85s CPU 0.87s WALL ( 121 calls) Called by h_psi: h_psi:vloc : 21.24s CPU 21.63s WALL ( 512 calls) h_psi:vnl : 18.91s CPU 19.68s WALL ( 512 calls) add_vuspsi : 8.17s CPU 8.41s WALL ( 512 calls) General routines calbec : 14.71s CPU 15.16s WALL ( 633 calls) fft : 1.02s CPU 2.28s WALL ( 356 calls) ffts : 0.06s CPU 0.23s WALL ( 92 calls) fftw : 24.04s CPU 24.39s WALL ( 152280 calls) interpolate : 0.28s CPU 0.46s WALL ( 92 calls) Parallel routines fft_scatter : 16.45s CPU 16.60s WALL ( 152728 calls) PWSCF : 2m20.13s CPU 3m16.46s WALL This run was terminated on: 6:23:58 29Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=