Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:24:21 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized 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 86 54 15 3209 1574 238 Max 87 55 16 3214 1592 241 Sum 3115 1945 559 115603 56905 8609 bravais-lattice index = 14 lattice parameter (alat) = 11.8979 a.u. unit-cell volume = 1190.9457 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 11.897864 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 115603 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 56905 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 406, 72) NL pseudopotentials 0.50 Mb ( 203, 160) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3213) G-vector shells 0.01 Mb ( 695) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 406, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.35 Mb ( 160, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 59.99772, renormalised to 60.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.7 secs total energy = -355.20542531 Ry Harris-Foulkes estimate = -357.86075647 Ry estimated scf accuracy < 3.19357225 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -353.86970567 Ry Harris-Foulkes estimate = -365.46852685 Ry estimated scf accuracy < 47.43027877 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 2.0 total cpu time spent up to now is 17.1 secs total energy = -357.31420835 Ry Harris-Foulkes estimate = -358.07396340 Ry estimated scf accuracy < 12.93744364 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 20.4 secs total energy = -356.31309534 Ry Harris-Foulkes estimate = -357.33532898 Ry estimated scf accuracy < 10.32084886 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 23.7 secs total energy = -357.25845288 Ry Harris-Foulkes estimate = -357.48615430 Ry estimated scf accuracy < 3.91498081 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 27.1 secs total energy = -356.70305834 Ry Harris-Foulkes estimate = -357.26661143 Ry estimated scf accuracy < 3.37630651 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 30.4 secs total energy = -356.19549932 Ry Harris-Foulkes estimate = -357.46057471 Ry estimated scf accuracy < 11.20123148 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 33.7 secs total energy = -357.12175541 Ry Harris-Foulkes estimate = -357.78491835 Ry estimated scf accuracy < 15.43833922 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 37.1 secs total energy = -357.10949628 Ry Harris-Foulkes estimate = -357.15440728 Ry estimated scf accuracy < 9.17063013 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 40.4 secs total energy = -357.12909222 Ry Harris-Foulkes estimate = -357.11909664 Ry estimated scf accuracy < 5.32675729 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 43.8 secs total energy = -356.86480758 Ry Harris-Foulkes estimate = -357.12977635 Ry estimated scf accuracy < 6.27734567 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 47.1 secs total energy = -356.87219543 Ry Harris-Foulkes estimate = -357.05689416 Ry estimated scf accuracy < 7.53308857 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-03, avg # of iterations = 1.0 total cpu time spent up to now is 50.4 secs total energy = -357.05049616 Ry Harris-Foulkes estimate = -357.04119178 Ry estimated scf accuracy < 2.30871152 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 1.0 total cpu time spent up to now is 53.8 secs total energy = -357.04583044 Ry Harris-Foulkes estimate = -357.05078322 Ry estimated scf accuracy < 2.59053968 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 1.0 total cpu time spent up to now is 57.1 secs total energy = -357.03637091 Ry Harris-Foulkes estimate = -357.04614117 Ry estimated scf accuracy < 2.56357884 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 1.0 total cpu time spent up to now is 60.4 secs total energy = -357.03110960 Ry Harris-Foulkes estimate = -357.03993243 Ry estimated scf accuracy < 2.12943185 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-03, avg # of iterations = 1.0 total cpu time spent up to now is 63.8 secs total energy = -357.02510843 Ry Harris-Foulkes estimate = -357.03190200 Ry estimated scf accuracy < 1.86804144 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 1.0 total cpu time spent up to now is 67.1 secs total energy = -357.02473982 Ry Harris-Foulkes estimate = -357.02548474 Ry estimated scf accuracy < 1.63985062 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 70.5 secs total energy = -357.02136239 Ry Harris-Foulkes estimate = -357.02479408 Ry estimated scf accuracy < 1.63528228 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-03, avg # of iterations = 1.0 total cpu time spent up to now is 73.8 secs total energy = -357.02891402 Ry Harris-Foulkes estimate = -357.02143267 Ry estimated scf accuracy < 1.49438051 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 77.1 secs total energy = -356.91985313 Ry Harris-Foulkes estimate = -357.02971687 Ry estimated scf accuracy < 1.83854865 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 80.5 secs total energy = -356.97427297 Ry Harris-Foulkes estimate = -357.12308420 Ry estimated scf accuracy < 9.22850297 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 83.8 secs total energy = -356.97438996 Ry Harris-Foulkes estimate = -357.00738090 Ry estimated scf accuracy < 0.26741230 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 87.1 secs total energy = -357.01937164 Ry Harris-Foulkes estimate = -357.08274825 Ry estimated scf accuracy < 2.63859985 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.5 secs total energy = -356.98662498 Ry Harris-Foulkes estimate = -357.02406508 Ry estimated scf accuracy < 1.64356503 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 93.8 secs total energy = -357.00750606 Ry Harris-Foulkes estimate = -357.00757086 Ry estimated scf accuracy < 0.27560668 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 97.1 secs total energy = -357.00248581 Ry Harris-Foulkes estimate = -357.00765653 Ry estimated scf accuracy < 0.23853248 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.5 secs total energy = -357.00642699 Ry Harris-Foulkes estimate = -357.00659588 Ry estimated scf accuracy < 0.10042731 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 103.8 secs total energy = -357.00636381 Ry Harris-Foulkes estimate = -357.00644164 Ry estimated scf accuracy < 0.07535436 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 107.1 secs total energy = -357.00638843 Ry Harris-Foulkes estimate = -357.00636763 Ry estimated scf accuracy < 0.06326098 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 110.5 secs total energy = -357.00929298 Ry Harris-Foulkes estimate = -357.00638881 Ry estimated scf accuracy < 0.06600662 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 113.8 secs total energy = -356.99132606 Ry Harris-Foulkes estimate = -357.01463635 Ry estimated scf accuracy < 1.10910702 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 117.2 secs total energy = -357.00328633 Ry Harris-Foulkes estimate = -357.00800978 Ry estimated scf accuracy < 0.39372718 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 120.5 secs total energy = -357.00593208 Ry Harris-Foulkes estimate = -357.00593417 Ry estimated scf accuracy < 0.00309920 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-06, avg # of iterations = 1.0 total cpu time spent up to now is 123.8 secs total energy = -357.00591872 Ry Harris-Foulkes estimate = -357.00593275 Ry estimated scf accuracy < 0.00305422 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 127.2 secs total energy = -357.00590219 Ry Harris-Foulkes estimate = -357.00592103 Ry estimated scf accuracy < 0.00135981 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 1.0 total cpu time spent up to now is 130.5 secs total energy = -357.00591189 Ry Harris-Foulkes estimate = -357.00591188 Ry estimated scf accuracy < 0.00000305 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 133.9 secs total energy = -357.00591177 Ry Harris-Foulkes estimate = -357.00591190 Ry estimated scf accuracy < 0.00000439 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 137.2 secs total energy = -357.00591188 Ry Harris-Foulkes estimate = -357.00591189 Ry estimated scf accuracy < 0.00000419 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 1.0 total cpu time spent up to now is 140.6 secs total energy = -357.00591185 Ry Harris-Foulkes estimate = -357.00591188 Ry estimated scf accuracy < 0.00000301 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 143.9 secs total energy = -357.00591186 Ry Harris-Foulkes estimate = -357.00591186 Ry estimated scf accuracy < 0.00000015 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 147.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -23.9744 -23.9744 -23.1695 -23.1695 -23.1678 -23.1678 -23.1678 -23.1678 -22.8557 -22.8557 -22.8557 -22.8557 -14.8223 -14.8223 -14.5798 -14.5798 -14.5728 -14.5728 -7.0967 -7.0967 -6.0028 -6.0028 -6.0028 -6.0028 -5.9866 -5.9866 -5.3163 -5.3163 -5.3163 -5.3163 -5.2934 -5.2934 -4.5018 -4.5018 -4.5018 -4.5018 -3.9637 -3.9637 -3.9088 -3.9088 -3.9088 -3.9088 -3.7935 -3.7935 -3.7935 -3.7935 -3.7627 -3.7627 -3.1554 -3.1554 -3.1221 -3.1221 -3.1221 -3.1221 -2.9642 -2.9642 -2.9457 -2.9457 -2.9457 -2.9457 -2.7898 -2.7898 -2.7731 -2.7731 -2.7731 -2.7731 -2.6510 -2.6510 -2.6209 -2.6209 -2.6209 -2.6209 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 0.9999 0.9999 0.9999 0.9999 0.1297 0.1297 0.0419 0.0419 0.0419 0.0419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 7156 PWs) bands (ev): -23.9703 -23.9703 -23.1735 -23.1735 -23.1676 -23.1676 -23.1666 -23.1666 -22.8572 -22.8572 -22.8572 -22.8572 -14.8147 -14.8147 -14.5843 -14.5843 -14.5775 -14.5775 -7.1316 -7.1316 -5.9400 -5.9400 -5.9362 -5.9362 -5.9204 -5.9204 -5.2774 -5.2774 -5.2647 -5.2647 -5.2361 -5.2361 -4.6135 -4.6135 -4.6110 -4.6110 -3.9710 -3.9710 -3.9266 -3.9266 -3.9156 -3.9156 -3.8096 -3.8096 -3.8032 -3.8032 -3.7675 -3.7675 -3.2183 -3.2183 -3.1934 -3.1934 -3.1413 -3.1413 -2.9518 -2.9518 -2.8575 -2.8575 -2.8478 -2.8478 -2.7995 -2.7995 -2.7776 -2.7776 -2.7712 -2.7712 -2.7637 -2.7637 -2.6561 -2.6561 -2.6379 -2.6379 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 0.9557 0.9557 0.9136 0.9136 0.2327 0.2327 0.0571 0.0571 0.0366 0.0366 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 7123 PWs) bands (ev): -23.9635 -23.9635 -23.1816 -23.1816 -23.1656 -23.1656 -23.1646 -23.1646 -22.8597 -22.8597 -22.8596 -22.8596 -14.8019 -14.8019 -14.5915 -14.5915 -14.5855 -14.5855 -7.1839 -7.1839 -5.8214 -5.8214 -5.8134 -5.8134 -5.7971 -5.7971 -5.2200 -5.2200 -5.1973 -5.1973 -5.1109 -5.1109 -4.7957 -4.7957 -4.7866 -4.7866 -4.0403 -4.0403 -4.0214 -4.0214 -3.9325 -3.9325 -3.7885 -3.7885 -3.7812 -3.7812 -3.7542 -3.7542 -3.2831 -3.2831 -3.2599 -3.2599 -3.1597 -3.1597 -3.0393 -3.0393 -2.9124 -2.9124 -2.8495 -2.8495 -2.7720 -2.7720 -2.7614 -2.7614 -2.7363 -2.7363 -2.7238 -2.7238 -2.6917 -2.6917 -2.6754 -2.6754 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 0.9992 0.9992 0.9230 0.9230 0.0387 0.0387 0.0181 0.0181 0.0029 0.0029 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 7156 PWs) bands (ev): -23.9703 -23.9703 -23.1735 -23.1735 -23.1676 -23.1676 -23.1666 -23.1666 -22.8572 -22.8572 -22.8572 -22.8572 -14.8147 -14.8147 -14.5843 -14.5843 -14.5775 -14.5775 -7.1316 -7.1316 -5.9400 -5.9400 -5.9362 -5.9362 -5.9204 -5.9204 -5.2774 -5.2774 -5.2647 -5.2647 -5.2361 -5.2361 -4.6135 -4.6135 -4.6110 -4.6110 -3.9710 -3.9710 -3.9266 -3.9266 -3.9156 -3.9156 -3.8096 -3.8096 -3.8032 -3.8032 -3.7675 -3.7675 -3.2183 -3.2183 -3.1934 -3.1934 -3.1413 -3.1413 -2.9518 -2.9518 -2.8575 -2.8575 -2.8478 -2.8478 -2.7995 -2.7995 -2.7776 -2.7776 -2.7712 -2.7712 -2.7637 -2.7637 -2.6561 -2.6561 -2.6379 -2.6379 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 0.9557 0.9557 0.9135 0.9135 0.2327 0.2327 0.0571 0.0571 0.0366 0.0366 0.0214 0.0214 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 7099 PWs) bands (ev): -23.9690 -23.9690 -23.1708 -23.1708 -23.1690 -23.1690 -23.1684 -23.1684 -22.8603 -22.8603 -22.8553 -22.8553 -14.8123 -14.8123 -14.5860 -14.5860 -14.5788 -14.5788 -7.1248 -7.1248 -5.9712 -5.9712 -5.9602 -5.9602 -5.8412 -5.8412 -5.2532 -5.2532 -5.2465 -5.2465 -5.2247 -5.2247 -4.7124 -4.7124 -4.5012 -4.5012 -4.0326 -4.0326 -3.9961 -3.9961 -3.8730 -3.8730 -3.8072 -3.8072 -3.8067 -3.8067 -3.7769 -3.7769 -3.2402 -3.2402 -3.2201 -3.2201 -3.1321 -3.1321 -2.8779 -2.8779 -2.8615 -2.8615 -2.8501 -2.8501 -2.8197 -2.8197 -2.7984 -2.7984 -2.7682 -2.7682 -2.7612 -2.7612 -2.6672 -2.6672 -2.6492 -2.6492 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 0.9897 0.9897 0.9667 0.9667 0.9261 0.9261 0.5723 0.5723 0.2189 0.2189 0.0295 0.0295 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 7106 PWs) bands (ev): -23.9632 -23.9632 -23.1766 -23.1766 -23.1681 -23.1681 -23.1666 -23.1666 -22.8635 -22.8635 -22.8567 -22.8567 -14.8015 -14.8015 -14.5918 -14.5918 -14.5860 -14.5860 -7.1455 -7.1455 -5.8919 -5.8919 -5.8803 -5.8803 -5.7807 -5.7807 -5.1918 -5.1918 -5.1665 -5.1665 -5.1269 -5.1269 -4.7879 -4.7879 -4.6262 -4.6262 -4.0887 -4.0887 -4.0501 -4.0501 -3.9582 -3.9582 -3.8274 -3.8274 -3.8104 -3.8104 -3.7745 -3.7745 -3.2827 -3.2827 -3.2605 -3.2605 -3.1554 -3.1554 -2.9601 -2.9601 -2.8694 -2.8694 -2.8444 -2.8444 -2.7922 -2.7922 -2.7778 -2.7778 -2.7549 -2.7549 -2.7328 -2.7328 -2.6997 -2.6997 -2.6804 -2.6804 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 0.9810 0.9810 0.8919 0.8919 0.1508 0.1508 0.0580 0.0580 0.0113 0.0113 0.0023 0.0023 0.0002 0.0002 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 7097 PWs) bands (ev): -23.9609 -23.9609 -23.1793 -23.1793 -23.1682 -23.1682 -23.1653 -23.1653 -22.8624 -22.8624 -22.8594 -22.8594 -14.7972 -14.7972 -14.5930 -14.5930 -14.5899 -14.5899 -7.1636 -7.1636 -5.8507 -5.8507 -5.7976 -5.7976 -5.7798 -5.7798 -5.1663 -5.1663 -5.1446 -5.1446 -5.0782 -5.0782 -4.8280 -4.8280 -4.7112 -4.7112 -4.0765 -4.0765 -4.0358 -4.0358 -3.9774 -3.9774 -3.9074 -3.9074 -3.8260 -3.8260 -3.7626 -3.7626 -3.2980 -3.2980 -3.2464 -3.2464 -3.1845 -3.1845 -3.0046 -3.0046 -2.8710 -2.8710 -2.8490 -2.8490 -2.7905 -2.7905 -2.7625 -2.7625 -2.7431 -2.7431 -2.7181 -2.7181 -2.7017 -2.7017 -2.6972 -2.6972 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 0.9831 0.9831 0.9203 0.9203 0.1353 0.1353 0.0196 0.0196 0.0048 0.0048 0.0008 0.0008 0.0002 0.0002 0.0002 0.0002 k = 0.0000 0.2309-0.3266 ( 7155 PWs) bands (ev): -23.9653 -23.9653 -23.1760 -23.1760 -23.1696 -23.1696 -23.1649 -23.1649 -22.8598 -22.8598 -22.8585 -22.8585 -14.8055 -14.8055 -14.5892 -14.5892 -14.5837 -14.5837 -7.1543 -7.1543 -5.9372 -5.9372 -5.8304 -5.8304 -5.8175 -5.8175 -5.2217 -5.2217 -5.1960 -5.1960 -5.1644 -5.1644 -4.8081 -4.8081 -4.6062 -4.6062 -4.0475 -4.0475 -3.9829 -3.9829 -3.9309 -3.9309 -3.8379 -3.8379 -3.8003 -3.8003 -3.7696 -3.7696 -3.2734 -3.2734 -3.2255 -3.2255 -3.1635 -3.1635 -2.9233 -2.9233 -2.8942 -2.8942 -2.8228 -2.8228 -2.8182 -2.8182 -2.7701 -2.7701 -2.7593 -2.7593 -2.7528 -2.7528 -2.6906 -2.6906 -2.6663 -2.6663 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 0.9996 0.9996 0.9969 0.9969 0.6278 0.6278 0.5450 0.5450 0.0338 0.0338 0.0156 0.0156 0.0097 0.0097 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 7123 PWs) bands (ev): -23.9635 -23.9635 -23.1816 -23.1816 -23.1656 -23.1656 -23.1646 -23.1646 -22.8597 -22.8597 -22.8596 -22.8596 -14.8019 -14.8019 -14.5915 -14.5915 -14.5855 -14.5855 -7.1839 -7.1839 -5.8214 -5.8214 -5.8134 -5.8134 -5.7971 -5.7971 -5.2200 -5.2200 -5.1973 -5.1973 -5.1109 -5.1109 -4.7957 -4.7957 -4.7866 -4.7866 -4.0403 -4.0403 -4.0214 -4.0214 -3.9325 -3.9325 -3.7885 -3.7885 -3.7812 -3.7812 -3.7542 -3.7542 -3.2831 -3.2831 -3.2599 -3.2599 -3.1597 -3.1597 -3.0393 -3.0393 -2.9124 -2.9124 -2.8495 -2.8495 -2.7720 -2.7720 -2.7614 -2.7614 -2.7363 -2.7363 -2.7238 -2.7238 -2.6917 -2.6917 -2.6754 -2.6754 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 0.9992 0.9992 0.9230 0.9230 0.0387 0.0387 0.0181 0.0181 0.0029 0.0029 0.0012 0.0012 0.0001 0.0001 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 7106 PWs) bands (ev): -23.9632 -23.9632 -23.1766 -23.1766 -23.1681 -23.1681 -23.1666 -23.1666 -22.8635 -22.8635 -22.8567 -22.8567 -14.8015 -14.8015 -14.5918 -14.5918 -14.5860 -14.5860 -7.1455 -7.1455 -5.8919 -5.8919 -5.8803 -5.8803 -5.7807 -5.7807 -5.1918 -5.1918 -5.1665 -5.1665 -5.1269 -5.1269 -4.7879 -4.7879 -4.6262 -4.6262 -4.0887 -4.0887 -4.0501 -4.0501 -3.9582 -3.9582 -3.8274 -3.8274 -3.8104 -3.8104 -3.7745 -3.7745 -3.2827 -3.2827 -3.2605 -3.2605 -3.1554 -3.1554 -2.9601 -2.9601 -2.8694 -2.8694 -2.8444 -2.8444 -2.7922 -2.7922 -2.7778 -2.7778 -2.7549 -2.7549 -2.7328 -2.7328 -2.6997 -2.6997 -2.6804 -2.6804 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 0.9810 0.9810 0.8919 0.8919 0.1508 0.1508 0.0580 0.0580 0.0113 0.0113 0.0023 0.0023 0.0002 0.0002 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 7103 PWs) bands (ev): -23.9604 -23.9604 -23.1723 -23.1723 -23.1701 -23.1701 -23.1693 -23.1693 -22.8689 -22.8689 -22.8547 -22.8547 -14.7964 -14.7964 -14.5959 -14.5959 -14.5885 -14.5885 -7.0977 -7.0977 -5.9165 -5.9165 -5.9044 -5.9044 -5.8058 -5.8058 -5.1462 -5.1462 -5.1009 -5.1009 -5.0801 -5.0801 -4.6719 -4.6719 -4.5001 -4.5001 -4.2451 -4.2451 -4.2172 -4.2172 -4.0586 -4.0586 -3.8266 -3.8266 -3.7914 -3.7914 -3.7642 -3.7642 -3.3075 -3.3075 -3.2888 -3.2888 -3.1341 -3.1341 -2.9994 -2.9994 -2.8889 -2.8889 -2.8008 -2.8008 -2.7884 -2.7884 -2.7692 -2.7692 -2.7621 -2.7621 -2.7144 -2.7144 -2.7069 -2.7069 -2.6986 -2.6986 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 0.9954 0.9954 0.2505 0.2505 0.1183 0.1183 0.0318 0.0318 0.0191 0.0191 0.0006 0.0006 0.0003 0.0003 0.0002 0.0002 k = 0.0000 0.4619-0.6532 ( 7080 PWs) bands (ev): -23.9589 -23.9589 -23.1730 -23.1730 -23.1715 -23.1715 -23.1682 -23.1682 -22.8681 -22.8681 -22.8564 -22.8564 -14.7938 -14.7938 -14.5961 -14.5961 -14.5914 -14.5914 -7.1105 -7.1105 -5.8616 -5.8616 -5.8565 -5.8565 -5.8405 -5.8405 -5.1213 -5.1213 -5.0824 -5.0824 -5.0522 -5.0522 -4.6659 -4.6659 -4.6048 -4.6048 -4.1893 -4.1893 -4.1578 -4.1578 -4.1476 -4.1476 -3.8554 -3.8554 -3.8395 -3.8395 -3.7658 -3.7658 -3.3073 -3.3073 -3.2723 -3.2723 -3.1632 -3.1632 -2.9923 -2.9923 -2.8732 -2.8732 -2.8009 -2.8009 -2.7933 -2.7933 -2.7668 -2.7668 -2.7585 -2.7585 -2.7484 -2.7484 -2.7046 -2.7046 -2.6874 -2.6874 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 0.9856 0.9856 0.2518 0.2518 0.1611 0.1611 0.0268 0.0268 0.0147 0.0147 0.0071 0.0071 0.0003 0.0003 0.0001 0.0001 k = 0.0000 0.4619-0.4082 ( 7097 PWs) bands (ev): -23.9609 -23.9609 -23.1793 -23.1793 -23.1682 -23.1682 -23.1653 -23.1653 -22.8624 -22.8624 -22.8594 -22.8594 -14.7972 -14.7972 -14.5930 -14.5930 -14.5899 -14.5899 -7.1636 -7.1636 -5.8507 -5.8507 -5.7976 -5.7976 -5.7798 -5.7798 -5.1663 -5.1663 -5.1446 -5.1446 -5.0782 -5.0782 -4.8280 -4.8280 -4.7112 -4.7112 -4.0765 -4.0765 -4.0358 -4.0358 -3.9774 -3.9774 -3.9074 -3.9074 -3.8260 -3.8260 -3.7626 -3.7626 -3.2980 -3.2980 -3.2464 -3.2464 -3.1845 -3.1845 -3.0046 -3.0046 -2.8710 -2.8710 -2.8490 -2.8490 -2.7905 -2.7905 -2.7625 -2.7625 -2.7431 -2.7431 -2.7181 -2.7181 -2.7017 -2.7017 -2.6972 -2.6972 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 0.9831 0.9831 0.9203 0.9203 0.1353 0.1353 0.0196 0.0196 0.0048 0.0048 0.0008 0.0008 0.0002 0.0002 0.0002 0.0002 k = 0.2000 0.3464-0.2449 ( 7106 PWs) bands (ev): -23.9632 -23.9632 -23.1766 -23.1766 -23.1681 -23.1681 -23.1666 -23.1666 -22.8635 -22.8635 -22.8567 -22.8567 -14.8015 -14.8015 -14.5918 -14.5918 -14.5860 -14.5860 -7.1455 -7.1455 -5.8919 -5.8919 -5.8803 -5.8803 -5.7807 -5.7807 -5.1918 -5.1918 -5.1665 -5.1665 -5.1269 -5.1269 -4.7879 -4.7879 -4.6262 -4.6262 -4.0887 -4.0887 -4.0501 -4.0501 -3.9582 -3.9582 -3.8274 -3.8274 -3.8104 -3.8104 -3.7745 -3.7745 -3.2827 -3.2827 -3.2605 -3.2605 -3.1554 -3.1554 -2.9601 -2.9601 -2.8694 -2.8694 -2.8444 -2.8444 -2.7922 -2.7922 -2.7778 -2.7778 -2.7549 -2.7549 -2.7328 -2.7328 -2.6997 -2.6997 -2.6804 -2.6804 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 0.9810 0.9810 0.8919 0.8919 0.1508 0.1508 0.0580 0.0580 0.0113 0.0113 0.0023 0.0023 0.0002 0.0002 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7155 PWs) bands (ev): -23.9653 -23.9653 -23.1760 -23.1760 -23.1696 -23.1696 -23.1649 -23.1649 -22.8598 -22.8598 -22.8585 -22.8585 -14.8055 -14.8055 -14.5892 -14.5892 -14.5837 -14.5837 -7.1543 -7.1543 -5.9372 -5.9372 -5.8304 -5.8304 -5.8175 -5.8175 -5.2217 -5.2217 -5.1960 -5.1960 -5.1644 -5.1644 -4.8081 -4.8081 -4.6062 -4.6062 -4.0475 -4.0475 -3.9829 -3.9829 -3.9309 -3.9309 -3.8379 -3.8379 -3.8003 -3.8003 -3.7696 -3.7696 -3.2734 -3.2734 -3.2255 -3.2255 -3.1635 -3.1635 -2.9233 -2.9233 -2.8942 -2.8942 -2.8228 -2.8228 -2.8182 -2.8182 -2.7701 -2.7701 -2.7593 -2.7593 -2.7528 -2.7528 -2.6906 -2.6906 -2.6663 -2.6663 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 0.9996 0.9996 0.9969 0.9969 0.6278 0.6278 0.5450 0.5450 0.0338 0.0338 0.0156 0.0156 0.0097 0.0097 0.0001 0.0001 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 7104 PWs) bands (ev): -23.9597 -23.9597 -23.1747 -23.1747 -23.1706 -23.1706 -23.1675 -23.1675 -22.8656 -22.8656 -22.8578 -22.8578 -14.7952 -14.7952 -14.5943 -14.5943 -14.5914 -14.5914 -7.1312 -7.1312 -5.8881 -5.8881 -5.8271 -5.8271 -5.7932 -5.7932 -5.1297 -5.1297 -5.1054 -5.1054 -5.0706 -5.0706 -4.7699 -4.7699 -4.6088 -4.6088 -4.1924 -4.1924 -4.0918 -4.0918 -4.0270 -4.0270 -3.8834 -3.8834 -3.8274 -3.8274 -3.8041 -3.8041 -3.3110 -3.3110 -3.2388 -3.2388 -3.1864 -3.1864 -2.9671 -2.9671 -2.8495 -2.8495 -2.8251 -2.8251 -2.7965 -2.7965 -2.7800 -2.7800 -2.7714 -2.7714 -2.7325 -2.7325 -2.7001 -2.7001 -2.6933 -2.6933 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 0.9230 0.9230 0.6659 0.6659 0.1962 0.1962 0.0676 0.0676 0.0372 0.0372 0.0022 0.0022 0.0002 0.0002 0.0001 0.0001 k = 0.2000-0.5774 0.0816 ( 7097 PWs) bands (ev): -23.9609 -23.9609 -23.1793 -23.1793 -23.1682 -23.1682 -23.1653 -23.1653 -22.8624 -22.8624 -22.8594 -22.8594 -14.7972 -14.7972 -14.5930 -14.5930 -14.5899 -14.5899 -7.1636 -7.1636 -5.8507 -5.8507 -5.7976 -5.7976 -5.7798 -5.7798 -5.1663 -5.1663 -5.1446 -5.1446 -5.0782 -5.0782 -4.8280 -4.8280 -4.7112 -4.7112 -4.0765 -4.0765 -4.0358 -4.0358 -3.9774 -3.9774 -3.9074 -3.9074 -3.8260 -3.8260 -3.7626 -3.7626 -3.2980 -3.2980 -3.2464 -3.2464 -3.1845 -3.1845 -3.0046 -3.0046 -2.8710 -2.8710 -2.8490 -2.8490 -2.7905 -2.7905 -2.7625 -2.7625 -2.7431 -2.7431 -2.7181 -2.7181 -2.7017 -2.7017 -2.6972 -2.6972 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 0.9831 0.9831 0.9203 0.9203 0.1353 0.1353 0.0196 0.0196 0.0048 0.0048 0.0008 0.0008 0.0002 0.0002 0.0002 0.0002 k = 0.2000-0.5774 0.5715 ( 7104 PWs) bands (ev): -23.9597 -23.9597 -23.1747 -23.1747 -23.1706 -23.1706 -23.1675 -23.1675 -22.8656 -22.8656 -22.8578 -22.8578 -14.7952 -14.7952 -14.5943 -14.5943 -14.5914 -14.5914 -7.1312 -7.1312 -5.8881 -5.8881 -5.8271 -5.8271 -5.7932 -5.7932 -5.1297 -5.1297 -5.1054 -5.1054 -5.0706 -5.0706 -4.7699 -4.7699 -4.6088 -4.6088 -4.1924 -4.1924 -4.0918 -4.0918 -4.0270 -4.0270 -3.8834 -3.8834 -3.8274 -3.8274 -3.8041 -3.8041 -3.3110 -3.3110 -3.2388 -3.2388 -3.1864 -3.1864 -2.9671 -2.9671 -2.8495 -2.8495 -2.8251 -2.8251 -2.7965 -2.7965 -2.7800 -2.7800 -2.7714 -2.7714 -2.7325 -2.7325 -2.7001 -2.7001 -2.6933 -2.6933 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 0.9231 0.9231 0.6659 0.6659 0.1962 0.1962 0.0676 0.0676 0.0372 0.0372 0.0022 0.0022 0.0002 0.0002 0.0001 0.0001 k = 0.2000-0.5774-0.4082 ( 7080 PWs) bands (ev): -23.9589 -23.9589 -23.1730 -23.1730 -23.1715 -23.1715 -23.1682 -23.1682 -22.8681 -22.8681 -22.8564 -22.8564 -14.7938 -14.7938 -14.5961 -14.5961 -14.5914 -14.5914 -7.1105 -7.1105 -5.8616 -5.8616 -5.8565 -5.8565 -5.8405 -5.8405 -5.1213 -5.1213 -5.0824 -5.0824 -5.0522 -5.0522 -4.6659 -4.6659 -4.6048 -4.6048 -4.1893 -4.1893 -4.1578 -4.1578 -4.1476 -4.1476 -3.8554 -3.8554 -3.8395 -3.8395 -3.7658 -3.7658 -3.3073 -3.3073 -3.2723 -3.2723 -3.1632 -3.1632 -2.9923 -2.9923 -2.8732 -2.8732 -2.8009 -2.8009 -2.7933 -2.7933 -2.7668 -2.7668 -2.7585 -2.7585 -2.7484 -2.7484 -2.7046 -2.7046 -2.6874 -2.6874 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 0.9856 0.9856 0.2518 0.2518 0.1611 0.1611 0.0268 0.0268 0.0147 0.0147 0.0071 0.0071 0.0003 0.0003 0.0001 0.0001 the Fermi energy is -2.8157 ev ! total energy = -357.00591186 Ry Harris-Foulkes estimate = -357.00591186 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.48972393 Ry hartree contribution = 146.21469367 Ry xc contribution = -74.89416979 Ry ewald contribution = -187.83407255 Ry smearing contrib. (-TS) = -0.00263926 Ry convergence has been achieved in 42 iterations Writing output data file AlxNF2x3.save init_run : 2.18s CPU 2.30s WALL ( 1 calls) electrons : 141.66s CPU 143.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.32s CPU 1.36s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 112.21s CPU 113.56s WALL ( 42 calls) sum_band : 26.52s CPU 26.80s WALL ( 42 calls) v_of_rho : 0.29s CPU 0.28s WALL ( 43 calls) v_h : 0.04s CPU 0.02s WALL ( 43 calls) v_xc : 0.25s CPU 0.26s WALL ( 43 calls) newd : 2.22s CPU 2.27s WALL ( 43 calls) mix_rho : 0.26s CPU 0.25s WALL ( 42 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.52s WALL ( 1615 calls) cegterg : 107.82s CPU 108.78s WALL ( 798 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.67s WALL ( 798 calls) addusdens : 2.16s CPU 2.17s WALL ( 42 calls) Called by *egterg: h_psi : 84.77s CPU 85.60s WALL ( 1672 calls) s_psi : 4.38s CPU 4.54s WALL ( 1672 calls) g_psi : 0.17s CPU 0.15s WALL ( 855 calls) cdiaghg : 9.18s CPU 9.22s WALL ( 1653 calls) cegterg:over : 2.99s CPU 2.92s WALL ( 855 calls) cegterg:upda : 1.63s CPU 1.67s WALL ( 855 calls) cegterg:last : 1.28s CPU 1.27s WALL ( 798 calls) cdiaghg:chol : 0.50s CPU 0.56s WALL ( 1653 calls) cdiaghg:inve : 0.24s CPU 0.29s WALL ( 1653 calls) cdiaghg:para : 0.63s CPU 0.56s WALL ( 3306 calls) Called by h_psi: h_psi:vloc : 76.36s CPU 77.19s WALL ( 1672 calls) h_psi:vnl : 8.13s CPU 8.10s WALL ( 1672 calls) add_vuspsi : 3.93s CPU 3.85s WALL ( 1672 calls) General routines calbec : 6.18s CPU 6.26s WALL ( 2470 calls) fft : 0.56s CPU 0.54s WALL ( 1317 calls) ffts : 0.10s CPU 0.10s WALL ( 340 calls) fftw : 89.26s CPU 90.30s WALL ( 591424 calls) interpolate : 0.24s CPU 0.25s WALL ( 340 calls) Parallel routines fft_scatter : 29.90s CPU 29.34s WALL ( 593081 calls) PWSCF : 2m26.91s CPU 2m29.64s WALL This run was terminated on: 19:26:51 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=