Program PWSCF v.5.1.1 starts on 23Jun2015 at 11: 1:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 22 12 3 946 383 57 Max 23 13 4 957 393 66 Sum 1069 595 169 45663 18629 2941 bravais-lattice index = 14 lattice parameter (alat) = 6.9977 a.u. unit-cell volume = 470.4058 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 6.997655 celldm(2)= 1.000000 celldm(3)= 1.585201 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 1.585201 ) 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 0.630835 ) PseudoPot. # 1 for N read from file: /home/autes/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 PseudoPot. # 2 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 N 5.00 14.00670 N( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7926006 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7926006 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7926006 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7926006 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7926006 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7926006 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 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 0.1577087), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3154174), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1577087), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3154174), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1577087), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3154174), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1577087), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3154174), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1577087), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3154174), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1577087), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3154174), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1577087), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3154174), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1577087), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3154174), wk = 0.0306122 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 = 0.0612245 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 = 0.0612245 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 = 0.0612245 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 = 0.1224490 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 Dense grid: 45663 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 18629 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 98, 40) NL pseudopotentials 0.07 Mb ( 49, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 952) G-vector shells 0.00 Mb ( 487) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.24 Mb ( 98, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 31.99185, renormalised to 32.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 39.7 secs per-process dynamical memory: 29.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 45.8 secs total energy = -207.97379851 Ry Harris-Foulkes estimate = -208.89793959 Ry estimated scf accuracy < 2.17100897 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-03, avg # of iterations = 2.1 total cpu time spent up to now is 48.8 secs total energy = -208.37813652 Ry Harris-Foulkes estimate = -208.39031949 Ry estimated scf accuracy < 0.06529868 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 2.5 total cpu time spent up to now is 51.8 secs total energy = -208.38639403 Ry Harris-Foulkes estimate = -208.38945984 Ry estimated scf accuracy < 0.02379831 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.44E-05, avg # of iterations = 1.0 total cpu time spent up to now is 53.8 secs total energy = -208.38742365 Ry Harris-Foulkes estimate = -208.38748025 Ry estimated scf accuracy < 0.00023110 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.22E-07, avg # of iterations = 5.0 total cpu time spent up to now is 58.4 secs total energy = -208.38746361 Ry Harris-Foulkes estimate = -208.38751685 Ry estimated scf accuracy < 0.00012615 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 3.0 total cpu time spent up to now is 61.8 secs total energy = -208.38746894 Ry Harris-Foulkes estimate = -208.38757650 Ry estimated scf accuracy < 0.00029776 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 2.9 total cpu time spent up to now is 64.7 secs total energy = -208.38750684 Ry Harris-Foulkes estimate = -208.38750780 Ry estimated scf accuracy < 0.00000707 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 2.1 total cpu time spent up to now is 67.4 secs total energy = -208.38750673 Ry Harris-Foulkes estimate = -208.38750804 Ry estimated scf accuracy < 0.00000474 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs total energy = -208.38750722 Ry Harris-Foulkes estimate = -208.38750724 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.89E-10, avg # of iterations = 2.9 total cpu time spent up to now is 72.7 secs total energy = -208.38750723 Ry Harris-Foulkes estimate = -208.38750725 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.6 total cpu time spent up to now is 75.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2333 PWs) bands (ev): -30.9206 -30.9206 -30.8471 -30.8471 -12.1436 -12.1436 -11.7825 -11.7825 -10.8601 -10.8601 -10.4565 -10.4565 -10.3460 -10.3460 -10.3262 -10.3262 -2.8714 -2.8714 -2.1502 -2.1502 7.3981 7.3981 7.4011 7.4011 7.6242 7.6242 7.7119 7.7119 7.8994 7.8994 7.9173 7.9173 11.4736 11.4736 13.5479 13.5479 13.5524 13.5524 14.4642 14.4642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1577 ( 2327 PWs) bands (ev): -30.9099 -30.9099 -30.8580 -30.8580 -12.0848 -12.0848 -11.8290 -11.8290 -10.8000 -10.8000 -10.4405 -10.4405 -10.4252 -10.4252 -10.3623 -10.3623 -2.7170 -2.7170 -2.2077 -2.2077 7.3517 7.3517 7.3687 7.3687 7.4490 7.4490 7.4540 7.4540 7.7984 7.7984 7.8164 7.8164 12.1483 12.1483 13.9141 13.9141 13.9214 13.9214 14.3012 14.3012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3154 ( 2388 PWs) bands (ev): -30.8841 -30.8841 -30.8841 -30.8841 -11.9507 -11.9507 -11.9507 -11.9507 -10.6319 -10.6319 -10.6319 -10.6319 -10.4016 -10.4016 -10.4016 -10.4016 -2.4135 -2.4135 -2.4135 -2.4135 7.0917 7.0917 7.0917 7.0917 7.5997 7.5997 7.5997 7.5997 7.6115 7.6115 7.6115 7.6115 13.3591 13.3591 13.3591 13.3591 14.8451 14.8454 14.8463 14.8624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 2323 PWs) bands (ev): -30.9098 -30.9098 -30.8428 -30.8428 -12.1960 -12.0944 -11.8397 -11.8314 -10.9570 -10.8055 -10.5263 -10.5143 -10.4517 -10.4416 -10.3516 -10.3489 -2.6885 -2.6839 -2.0807 -2.0040 7.1154 7.1172 7.5497 7.5517 7.6966 7.6988 7.7509 7.7941 7.9042 7.9166 8.1006 8.1043 12.2161 12.2178 12.7892 12.7923 13.4296 13.4482 13.9648 13.9666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1577 ( 2330 PWs) bands (ev): -30.9001 -30.9001 -30.8527 -30.8527 -12.1411 -12.0546 -11.8827 -11.8744 -10.8903 -10.7609 -10.5250 -10.5175 -10.4954 -10.4893 -10.3832 -10.3830 -2.5542 -2.5453 -2.1276 -2.0609 7.0045 7.0102 7.2607 7.2761 7.6101 7.6122 7.7056 7.7206 7.8786 7.9101 7.9972 8.0011 12.7255 12.7258 13.3236 13.3242 13.7951 13.8133 14.2299 14.2356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3154 ( 2334 PWs) bands (ev): -30.8764 -30.8764 -30.8764 -30.8764 -12.0101 -12.0101 -11.9620 -11.9620 -10.7155 -10.7155 -10.6434 -10.6434 -10.4458 -10.4458 -10.4411 -10.4411 -2.2990 -2.2990 -2.2594 -2.2594 6.9124 6.9124 6.9157 6.9157 7.7345 7.7345 7.7626 7.7626 7.7848 7.7848 7.7894 7.7894 13.6194 13.6194 13.6207 13.6207 14.6114 14.6115 14.6132 14.6134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 2317 PWs) bands (ev): -30.8841 -30.8841 -30.8345 -30.8345 -12.2402 -12.0838 -11.9843 -11.9498 -11.0523 -10.7759 -10.6828 -10.6647 -10.6384 -10.5980 -10.4066 -10.4015 -2.3128 -2.2895 -1.8998 -1.7901 6.8299 6.8485 7.5335 7.5587 7.8574 7.8599 8.0097 8.0819 8.2358 8.2554 8.5687 8.5724 11.7975 11.8055 13.1804 13.1871 13.5836 13.6089 13.7745 13.7912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1577 ( 2323 PWs) bands (ev): -30.8768 -30.8768 -30.8418 -30.8418 -12.2038 -12.0776 -12.0055 -11.9984 -10.9884 -10.7785 -10.7190 -10.7035 -10.5979 -10.5658 -10.4252 -10.4235 -2.2073 -2.2053 -1.9286 -1.8360 6.7432 6.7553 7.1265 7.1522 7.9458 7.9477 8.0040 8.0340 8.1744 8.1895 8.4480 8.4516 12.2685 12.2688 13.7272 13.7523 13.9056 13.9304 14.1798 14.1886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3154 ( 2334 PWs) bands (ev): -30.8593 -30.8593 -30.8593 -30.8593 -12.1073 -12.1073 -12.0489 -12.0489 -10.8446 -10.8446 -10.7603 -10.7603 -10.4953 -10.4953 -10.4916 -10.4916 -2.0389 -2.0389 -1.9914 -1.9914 6.7309 6.7309 6.7385 6.7385 8.0284 8.0284 8.0519 8.0519 8.1838 8.1838 8.1883 8.1883 13.2853 13.2853 13.3035 13.3035 14.7592 14.7592 14.7838 14.7838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2308 PWs) bands (ev): -30.8599 -30.8599 -30.8312 -30.8312 -12.2468 -12.1698 -12.0786 -12.0562 -11.0434 -10.9152 -10.7853 -10.7688 -10.6872 -10.6491 -10.4603 -10.4573 -2.0288 -2.0019 -1.7701 -1.7062 6.9081 6.9361 7.2597 7.2880 8.0572 8.0585 8.3576 8.3923 8.6026 8.6114 8.9871 8.9889 11.7246 11.7356 13.1462 13.1560 13.6408 13.6581 14.3085 14.3272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1577 ( 2315 PWs) bands (ev): -30.8557 -30.8557 -30.8354 -30.8354 -12.2310 -12.1702 -12.1058 -12.0969 -11.0016 -10.9057 -10.8347 -10.8228 -10.6100 -10.5973 -10.4660 -10.4639 -1.9641 -1.9513 -1.7857 -1.7340 6.7764 6.7940 6.9888 7.0093 8.1809 8.1818 8.3168 8.3355 8.4938 8.4954 8.8397 8.8412 12.1713 12.1777 13.3735 13.4092 14.1249 14.1303 14.5462 14.5643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3154 ( 2308 PWs) bands (ev): -30.8455 -30.8455 -30.8455 -30.8455 -12.1761 -12.1761 -12.1513 -12.1513 -10.9142 -10.9142 -10.8805 -10.8805 -10.5125 -10.5125 -10.5121 -10.5121 -1.8507 -1.8507 -1.8303 -1.8303 6.6985 6.6985 6.7012 6.7012 8.3352 8.3352 8.3438 8.3438 8.5045 8.5045 8.5066 8.5066 12.9987 12.9987 13.0119 13.0119 14.8622 14.8622 14.8638 14.8639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2317 PWs) bands (ev): -30.8915 -30.8915 -30.8365 -30.8365 -12.2311 -12.0778 -11.9382 -11.9155 -11.0296 -10.7785 -10.6453 -10.6158 -10.5848 -10.5744 -10.3974 -10.3919 -2.4115 -2.3922 -1.9446 -1.8362 6.9804 6.9835 7.5049 7.5078 7.8150 7.8180 7.8851 7.8948 8.0472 8.1253 8.4786 8.4802 12.3176 12.3306 12.6910 12.7172 13.1831 13.1884 13.9972 13.9981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1577 ( 2324 PWs) bands (ev): -30.8835 -30.8835 -30.8446 -30.8446 -12.1893 -12.0636 -11.9643 -11.9622 -10.9648 -10.7733 -10.6539 -10.6527 -10.5804 -10.5556 -10.4189 -10.4179 -2.2959 -2.2946 -1.9780 -1.8859 6.8659 6.8687 7.1700 7.1891 7.7868 7.7932 7.8153 7.8228 8.0941 8.1462 8.3564 8.3643 12.7540 12.7752 13.0997 13.1184 13.7257 13.7300 14.4265 14.4365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3154 ( 2330 PWs) bands (ev): -30.8641 -30.8641 -30.8641 -30.8641 -12.0846 -12.0846 -12.0134 -12.0134 -10.8213 -10.8213 -10.7085 -10.7085 -10.5002 -10.5002 -10.4788 -10.4788 -2.1091 -2.1091 -2.0522 -2.0522 6.8002 6.8002 6.8163 6.8163 7.8192 7.8192 7.8304 7.8304 8.1332 8.1332 8.1698 8.1698 13.5273 13.5273 13.5579 13.5579 14.2957 14.2957 14.3155 14.3155 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 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 ( 2324 PWs) bands (ev): -30.8659 -30.8659 -30.8313 -30.8313 -12.2626 -12.1031 -12.0654 -12.0195 -11.0599 -10.8187 -10.8078 -10.7348 -10.6940 -10.6525 -10.4745 -10.4614 -2.0907 -2.0415 -1.7960 -1.6954 7.0387 7.0629 7.5043 7.5331 7.8156 7.8263 8.2628 8.2979 8.3096 8.3640 8.8689 8.8723 11.8730 11.8889 12.7429 12.7621 13.5815 13.5975 13.9491 13.9667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1577 ( 2316 PWs) bands (ev): -30.8608 -30.8608 -30.8364 -30.8364 -12.2417 -12.1204 -12.0816 -12.0510 -11.0223 -10.8813 -10.8161 -10.7367 -10.6328 -10.6133 -10.4763 -10.4730 -2.0149 -1.9881 -1.8095 -1.7291 6.9073 6.9243 7.1717 7.1949 7.9000 7.9251 8.1041 8.1357 8.3839 8.4225 8.7257 8.7379 12.3070 12.3271 13.1066 13.1389 13.9360 13.9496 14.3394 14.3481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3154 ( 2322 PWs) bands (ev): -30.8486 -30.8486 -30.8486 -30.8486 -12.1810 -12.1810 -12.0880 -12.0880 -10.9561 -10.9561 -10.7859 -10.7859 -10.5557 -10.5557 -10.5028 -10.5028 -1.8986 -1.8986 -1.8306 -1.8306 6.8255 6.8255 6.8457 6.8457 8.0283 8.0283 8.0665 8.0665 8.4579 8.4579 8.4937 8.4937 13.0342 13.0342 13.0786 13.0786 14.4173 14.4173 14.4366 14.4366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 2310 PWs) bands (ev): -30.8514 -30.8514 -30.8320 -30.8320 -12.2695 -12.1552 -12.1100 -12.0569 -11.0340 -10.9287 -10.8781 -10.7461 -10.7063 -10.6621 -10.5251 -10.4992 -1.9479 -1.8884 -1.7103 -1.6953 7.1394 7.1724 7.4572 7.4574 7.9518 7.9699 8.3282 8.3648 8.6049 8.6106 8.9699 8.9722 12.1285 12.1483 12.6529 12.6623 13.1502 13.1563 13.8974 13.9003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1577 ( 2313 PWs) bands (ev): -30.8486 -30.8486 -30.8349 -30.8349 -12.2625 -12.1647 -12.1378 -12.0808 -11.0387 -10.9453 -10.8848 -10.7694 -10.6443 -10.6106 -10.5126 -10.5022 -1.8991 -1.8526 -1.7180 -1.7115 6.9914 7.0157 7.1701 7.1739 8.0084 8.0136 8.3152 8.3170 8.5640 8.5695 8.8214 8.8439 12.5256 12.5488 12.6989 12.7038 13.9133 13.9349 14.0431 14.0501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3154 ( 2308 PWs) bands (ev): -30.8417 -30.8417 -30.8417 -30.8417 -12.2258 -12.2258 -12.1235 -12.1235 -11.0157 -11.0157 -10.8179 -10.8179 -10.5754 -10.5754 -10.5097 -10.5097 -1.8151 -1.8151 -1.7447 -1.7447 6.8669 6.8669 6.8896 6.8896 8.1804 8.1804 8.2510 8.2510 8.5730 8.5730 8.6097 8.6097 12.7888 12.7888 12.8263 12.8263 14.5361 14.5361 14.5592 14.5592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 2319 PWs) bands (ev): -30.8468 -30.8468 -30.8333 -30.8333 -12.2897 -12.1316 -12.0951 -12.0605 -11.0435 -10.9608 -10.8651 -10.7336 -10.7181 -10.6737 -10.5695 -10.5597 -1.9092 -1.8021 -1.7123 -1.6599 7.3717 7.3816 7.7187 7.7672 8.1201 8.1381 8.2137 8.2458 8.3127 8.3319 8.7978 8.8069 12.0343 12.0406 12.6762 12.6845 12.8599 12.8932 13.4618 13.4937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1577 ( 2308 PWs) bands (ev): -30.8448 -30.8448 -30.8352 -30.8352 -12.2829 -12.1744 -12.0976 -12.0735 -11.0680 -11.0204 -10.8183 -10.7235 -10.6892 -10.6430 -10.5462 -10.5437 -1.8662 -1.7870 -1.7041 -1.6697 7.3462 7.3642 7.3992 7.4047 7.7779 7.8005 8.1551 8.1780 8.5522 8.5777 8.7133 8.7299 12.1939 12.1986 12.8199 12.8485 13.5581 13.5826 13.8324 13.8775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3154 ( 2296 PWs) bands (ev): -30.8400 -30.8400 -30.8400 -30.8400 -12.2458 -12.2458 -12.0934 -12.0934 -11.0756 -11.0756 -10.7498 -10.7498 -10.6475 -10.6475 -10.5182 -10.5182 -1.7930 -1.7930 -1.6918 -1.6918 7.1299 7.1299 7.1578 7.1578 7.9257 7.9257 8.0068 8.0068 8.6109 8.6109 8.6349 8.6349 12.4999 12.4999 12.5454 12.5454 14.5818 14.5818 14.6001 14.6001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5937 ev ! total energy = -208.38750724 Ry Harris-Foulkes estimate = -208.38750724 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.31575336 Ry hartree contribution = 35.95150547 Ry xc contribution = -47.60153900 Ry ewald contribution = -154.42172034 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file YN.save init_run : 4.93s CPU 17.13s WALL ( 1 calls) electrons : 32.48s CPU 35.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.29s CPU 2.63s WALL ( 1 calls) potinit : 0.27s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 26.35s CPU 26.79s WALL ( 11 calls) sum_band : 3.78s CPU 3.94s WALL ( 11 calls) v_of_rho : 0.16s CPU 1.01s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.60s WALL ( 12 calls) newd : 1.51s CPU 1.78s WALL ( 12 calls) mix_rho : 0.37s CPU 1.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 552 calls) cegterg : 25.30s CPU 25.49s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.50s WALL ( 264 calls) addusdens : 0.38s CPU 0.38s WALL ( 11 calls) Called by *egterg: h_psi : 13.29s CPU 14.26s WALL ( 964 calls) s_psi : 1.51s CPU 1.57s WALL ( 964 calls) g_psi : 0.01s CPU 0.04s WALL ( 676 calls) cdiaghg : 6.74s CPU 6.67s WALL ( 940 calls) cegterg:over : 2.04s CPU 1.81s WALL ( 676 calls) cegterg:upda : 0.09s CPU 0.28s WALL ( 676 calls) cegterg:last : 0.05s CPU 0.13s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 10.20s CPU 10.51s WALL ( 964 calls) h_psi:vnl : 3.07s CPU 3.72s WALL ( 964 calls) add_vuspsi : 0.79s CPU 1.15s WALL ( 964 calls) General routines calbec : 3.05s CPU 3.14s WALL ( 1228 calls) fft : 0.49s CPU 1.73s WALL ( 356 calls) ffts : 0.03s CPU 0.09s WALL ( 92 calls) fftw : 11.28s CPU 11.69s WALL ( 135012 calls) interpolate : 0.07s CPU 0.14s WALL ( 92 calls) Parallel routines fft_scatter : 8.20s CPU 8.32s WALL ( 135460 calls) PWSCF : 0m45.02s CPU 1m21.76s WALL This run was terminated on: 11: 2:55 23Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=