Program PWSCF v.5.1rc2 starts on 11Jul2014 at 15: 2: 7 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 4 processors R & G space division: proc/nbgrp/npool/nimage = 4 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 C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( -0.0000 0.2000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 717 717 192 17433 17433 2443 Max 718 718 193 17434 17434 2444 Sum 2869 2869 769 69733 69733 9775 Title: graphene bravais-lattice index = 4 lattice parameter (alat) = 22.7712 a.u. unit-cell volume = 5770.4493 (a.u.)^3 number of atoms/cell = 50 number of atomic types = 1 number of electrons = 200.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 80.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) celldm(1)= 22.771189 celldm(2)= 1.000000 celldm(3)= 0.564315 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.564315 ) 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 1.772059 ) PseudoPot. # 1 for C read from file: /home/sid/Desktop/qetut/pseudos/C.pz-rrkjus.UPF MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 Pseudo is Ultrasoft, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1425 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C ( 1.00) 24 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group D_6h(6/mmm) there are 12 classes the character table: E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00 E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00 A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00 E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 3C2' 3 9 10 3C2'' 4 12 11 2C6 5 6 2C3 7 8 i 13 s_h 14 3s_d 15 21 22 3s_v 16 24 23 2S3 17 18 2S6 19 20 Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.1000010 0.0577344 0.2821577 ) 2 C tau( 2) = ( -0.0000010 0.1154706 0.2821577 ) 3 C tau( 3) = ( 0.0000010 0.2309395 0.2821577 ) 4 C tau( 4) = ( -0.1000010 0.2886757 0.2821577 ) 5 C tau( 5) = ( -0.0999990 0.4041446 0.2821577 ) 6 C tau( 6) = ( -0.2000010 0.4618808 0.2821577 ) 7 C tau( 7) = ( -0.1999990 0.5773497 0.2821577 ) 8 C tau( 8) = ( -0.3000010 0.6350859 0.2821577 ) 9 C tau( 9) = ( -0.2999990 0.7505548 0.2821577 ) 10 C tau( 10) = ( -0.4000010 0.8082910 0.2821577 ) 11 C tau( 11) = ( 0.3000010 0.0577344 0.2821577 ) 12 C tau( 12) = ( 0.1999990 0.1154706 0.2821577 ) 13 C tau( 13) = ( 0.2000010 0.2309395 0.2821577 ) 14 C tau( 14) = ( 0.0999990 0.2886757 0.2821577 ) 15 C tau( 15) = ( 0.1000010 0.4041446 0.2821577 ) 16 C tau( 16) = ( -0.0000010 0.4618808 0.2821577 ) 17 C tau( 17) = ( 0.0000010 0.5773497 0.2821577 ) 18 C tau( 18) = ( -0.1000010 0.6350859 0.2821577 ) 19 C tau( 19) = ( -0.0999990 0.7505548 0.2821577 ) 20 C tau( 20) = ( -0.2000010 0.8082910 0.2821577 ) 21 C tau( 21) = ( 0.5000010 0.0577344 0.2821577 ) 22 C tau( 22) = ( 0.3999990 0.1154706 0.2821577 ) 23 C tau( 23) = ( 0.4000010 0.2309395 0.2821577 ) 24 C tau( 24) = ( 0.2999990 0.2886757 0.2821577 ) 25 C tau( 25) = ( 0.3000010 0.4041446 0.2821577 ) 26 C tau( 26) = ( 0.1999990 0.4618808 0.2821577 ) 27 C tau( 27) = ( 0.2000010 0.5773497 0.2821577 ) 28 C tau( 28) = ( 0.0999990 0.6350859 0.2821577 ) 29 C tau( 29) = ( 0.1000010 0.7505548 0.2821577 ) 30 C tau( 30) = ( -0.0000010 0.8082910 0.2821577 ) 31 C tau( 31) = ( 0.7000010 0.0577344 0.2821577 ) 32 C tau( 32) = ( 0.5999990 0.1154706 0.2821577 ) 33 C tau( 33) = ( 0.6000010 0.2309395 0.2821577 ) 34 C tau( 34) = ( 0.4999990 0.2886757 0.2821577 ) 35 C tau( 35) = ( 0.5000010 0.4041446 0.2821577 ) 36 C tau( 36) = ( 0.3999990 0.4618808 0.2821577 ) 37 C tau( 37) = ( 0.4000010 0.5773497 0.2821577 ) 38 C tau( 38) = ( 0.2999990 0.6350859 0.2821577 ) 39 C tau( 39) = ( 0.3000010 0.7505548 0.2821577 ) 40 C tau( 40) = ( 0.1999990 0.8082910 0.2821577 ) 41 C tau( 41) = ( 0.9000010 0.0577344 0.2821577 ) 42 C tau( 42) = ( 0.7999990 0.1154706 0.2821577 ) 43 C tau( 43) = ( 0.8000010 0.2309395 0.2821577 ) 44 C tau( 44) = ( 0.6999990 0.2886757 0.2821577 ) 45 C tau( 45) = ( 0.7000010 0.4041446 0.2821577 ) 46 C tau( 46) = ( 0.5999990 0.4618808 0.2821577 ) 47 C tau( 47) = ( 0.6000010 0.5773497 0.2821577 ) 48 C tau( 48) = ( 0.4999990 0.6350859 0.2821577 ) 49 C tau( 49) = ( 0.5000010 0.7505548 0.2821577 ) 50 C tau( 50) = ( 0.3999990 0.8082910 0.2821577 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 C tau( 1) = ( 0.1333340 0.0666660 0.5000000 ) 2 C tau( 2) = ( 0.0666660 0.1333340 0.5000000 ) 3 C tau( 3) = ( 0.1333340 0.2666660 0.5000000 ) 4 C tau( 4) = ( 0.0666660 0.3333340 0.5000000 ) 5 C tau( 5) = ( 0.1333340 0.4666660 0.5000000 ) 6 C tau( 6) = ( 0.0666660 0.5333340 0.5000000 ) 7 C tau( 7) = ( 0.1333340 0.6666660 0.5000000 ) 8 C tau( 8) = ( 0.0666660 0.7333340 0.5000000 ) 9 C tau( 9) = ( 0.1333340 0.8666660 0.5000000 ) 10 C tau( 10) = ( 0.0666660 0.9333340 0.5000000 ) 11 C tau( 11) = ( 0.3333340 0.0666660 0.5000000 ) 12 C tau( 12) = ( 0.2666660 0.1333340 0.5000000 ) 13 C tau( 13) = ( 0.3333340 0.2666660 0.5000000 ) 14 C tau( 14) = ( 0.2666660 0.3333340 0.5000000 ) 15 C tau( 15) = ( 0.3333340 0.4666660 0.5000000 ) 16 C tau( 16) = ( 0.2666660 0.5333340 0.5000000 ) 17 C tau( 17) = ( 0.3333340 0.6666660 0.5000000 ) 18 C tau( 18) = ( 0.2666660 0.7333340 0.5000000 ) 19 C tau( 19) = ( 0.3333340 0.8666660 0.5000000 ) 20 C tau( 20) = ( 0.2666660 0.9333340 0.5000000 ) 21 C tau( 21) = ( 0.5333340 0.0666660 0.5000000 ) 22 C tau( 22) = ( 0.4666660 0.1333340 0.5000000 ) 23 C tau( 23) = ( 0.5333340 0.2666660 0.5000000 ) 24 C tau( 24) = ( 0.4666660 0.3333340 0.5000000 ) 25 C tau( 25) = ( 0.5333340 0.4666660 0.5000000 ) 26 C tau( 26) = ( 0.4666660 0.5333340 0.5000000 ) 27 C tau( 27) = ( 0.5333340 0.6666660 0.5000000 ) 28 C tau( 28) = ( 0.4666660 0.7333340 0.5000000 ) 29 C tau( 29) = ( 0.5333340 0.8666660 0.5000000 ) 30 C tau( 30) = ( 0.4666660 0.9333340 0.5000000 ) 31 C tau( 31) = ( 0.7333340 0.0666660 0.5000000 ) 32 C tau( 32) = ( 0.6666660 0.1333340 0.5000000 ) 33 C tau( 33) = ( 0.7333340 0.2666660 0.5000000 ) 34 C tau( 34) = ( 0.6666660 0.3333340 0.5000000 ) 35 C tau( 35) = ( 0.7333340 0.4666660 0.5000000 ) 36 C tau( 36) = ( 0.6666660 0.5333340 0.5000000 ) 37 C tau( 37) = ( 0.7333340 0.6666660 0.5000000 ) 38 C tau( 38) = ( 0.6666660 0.7333340 0.5000000 ) 39 C tau( 39) = ( 0.7333340 0.8666660 0.5000000 ) 40 C tau( 40) = ( 0.6666660 0.9333340 0.5000000 ) 41 C tau( 41) = ( 0.9333340 0.0666660 0.5000000 ) 42 C tau( 42) = ( 0.8666660 0.1333340 0.5000000 ) 43 C tau( 43) = ( 0.9333340 0.2666660 0.5000000 ) 44 C tau( 44) = ( 0.8666660 0.3333340 0.5000000 ) 45 C tau( 45) = ( 0.9333340 0.4666660 0.5000000 ) 46 C tau( 46) = ( 0.8666660 0.5333340 0.5000000 ) 47 C tau( 47) = ( 0.9333340 0.6666660 0.5000000 ) 48 C tau( 48) = ( 0.8666660 0.7333340 0.5000000 ) 49 C tau( 49) = ( 0.9333340 0.8666660 0.5000000 ) 50 C tau( 50) = ( 0.8666660 0.9333340 0.5000000 ) number of k points= 5 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 k( 2) = ( 0.0000000 0.2309401 0.0000000), wk = 0.4800000 k( 3) = ( 0.0000000 0.4618802 0.0000000), wk = 0.4800000 k( 4) = ( 0.2000000 0.3464102 0.0000000), wk = 0.4800000 k( 5) = ( 0.2000000 0.5773503 0.0000000), wk = 0.4800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000 k( 2) = ( 0.0000000 0.2000000 0.0000000), wk = 0.4800000 k( 3) = ( 0.0000000 0.4000000 0.0000000), wk = 0.4800000 k( 4) = ( 0.2000000 0.2000000 0.0000000), wk = 0.4800000 k( 5) = ( 0.2000000 0.4000000 0.0000000), wk = 0.4800000 Dense grid: 69733 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.01 Mb ( 2190, 120) NL pseudopotentials 13.37 Mb ( 2190, 400) Each V/rho on FFT grid 0.79 Mb ( 51840) Each G-vector array 0.13 Mb ( 17434) G-vector shells 0.02 Mb ( 2900) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.04 Mb ( 2190, 480) Each subspace H/S matrix 3.52 Mb ( 480, 480) Each matrix 0.73 Mb ( 400, 120) Arrays for rho mixing 6.33 Mb ( 51840, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.010209 starting charge 199.99797, renormalised to 200.00000 negative rho (up, down): 1.021E-02 0.000E+00 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 41.8 secs per-process dynamical memory: 47.7 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 negative rho (up, down): 5.486E-02 0.000E+00 total cpu time spent up to now is 125.8 secs total energy = -568.41522076 Ry Harris-Foulkes estimate = -572.25468513 Ry estimated scf accuracy < 5.90769227 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.2 negative rho (up, down): 6.056E-02 0.000E+00 total cpu time spent up to now is 199.1 secs total energy = -569.38473930 Ry Harris-Foulkes estimate = -569.40582894 Ry estimated scf accuracy < 0.07466724 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.73E-05, avg # of iterations = 17.6 negative rho (up, down): 6.489E-02 0.000E+00 total cpu time spent up to now is 332.2 secs total energy = -569.39715673 Ry Harris-Foulkes estimate = -569.39754521 Ry estimated scf accuracy < 0.00335593 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.68E-06, avg # of iterations = 10.6 negative rho (up, down): 6.552E-02 0.000E+00 total cpu time spent up to now is 419.0 secs total energy = -569.39751613 Ry Harris-Foulkes estimate = -569.39750817 Ry estimated scf accuracy < 0.00001906 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 5.2 negative rho (up, down): 6.555E-02 0.000E+00 total cpu time spent up to now is 540.3 secs total energy = -569.39754008 Ry Harris-Foulkes estimate = -569.39754604 Ry estimated scf accuracy < 0.00001620 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-09, avg # of iterations = 2.0 negative rho (up, down): 6.561E-02 0.000E+00 total cpu time spent up to now is 603.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8743 PWs) bands (ev): -18.5545 -17.5757 -17.5756 -17.5756 -17.5754 -17.5754 -17.5752 -15.6647 -15.6646 -15.6646 -15.6646 -15.6646 -15.6645 -14.7240 -14.7240 -14.7240 -14.7238 -14.7238 -14.7238 -12.3518 -12.3518 -12.3513 -12.3513 -12.3512 -12.3511 -11.6241 -11.6240 -11.6240 -11.6240 -11.6232 -11.6232 -10.1224 -10.1224 -10.1224 -10.1224 -10.1221 -10.1221 -7.6926 -7.6926 -7.6922 -7.6922 -7.6922 -7.6921 -7.5653 -7.5653 -7.5648 -7.5647 -7.5644 -7.5644 -6.7060 -6.2914 -6.2914 -6.2913 -6.2912 -6.2906 -6.2906 -5.4984 -5.4982 -5.4982 -5.4981 -5.4981 -5.4978 -4.8834 -4.8832 -4.8830 -4.8829 -4.8828 -4.8826 -4.6768 -4.6768 -4.6768 -4.6767 -4.6763 -4.6762 -3.2230 -3.2230 -3.2230 -3.2229 -3.2229 -3.2228 -3.1592 -3.1590 -3.1586 -3.1585 -3.1584 -3.1583 -2.2571 -2.2570 -2.2570 -2.2568 -2.2568 -2.2568 -1.6221 -1.6209 -0.0949 -0.0949 -0.0945 -0.0945 -0.0944 -0.0943 2.8572 2.8573 2.8573 2.8574 2.8579 2.8579 3.9606 4.8157 4.8158 4.8159 4.8159 4.8162 4.8164 5.3006 5.3011 5.3024 5.3041 5.3047 6.7039 6.7040 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 1.0000 1.0000 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 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.2309 0.0000 ( 8712 PWs) bands (ev): -18.5151 -17.9264 -17.7309 -17.7308 -17.3435 -17.3435 -17.1498 -16.1933 -16.1933 -15.6261 -15.6261 -15.4355 -15.0646 -15.0645 -15.0595 -15.0594 -14.3148 -14.3148 -13.9468 -12.9089 -12.9089 -12.7752 -12.7750 -12.2753 -12.2751 -11.6207 -11.6201 -11.1622 -11.1616 -11.1226 -11.0080 -11.0079 -10.6113 -10.6110 -9.5853 -9.5850 -9.0744 -8.4517 -8.4513 -8.3189 -8.3185 -7.8399 -7.8396 -7.6448 -7.6447 -6.9311 -6.9304 -6.9223 -6.9219 -6.8473 -6.8468 -6.6553 -6.0297 -6.0294 -5.9177 -5.7415 -5.6803 -5.6802 -5.5464 -5.5456 -5.2167 -5.2166 -5.2154 -5.2148 -5.1381 -5.1377 -5.0774 -4.9836 -4.9309 -4.9305 -4.6694 -4.1911 -4.1906 -3.8404 -3.8403 -3.6884 -3.5817 -3.4906 -3.4900 -3.1831 -3.1831 -3.0065 -2.9791 -2.9786 -2.6753 -2.5813 -2.5811 -2.5526 -2.5525 -1.8396 -1.8394 -1.7018 -1.6341 -1.5360 -0.5109 -0.5105 -0.4073 -0.4072 0.2241 0.2245 2.7041 2.7046 3.1047 3.1054 3.1935 3.1936 3.8533 4.0142 4.2830 4.2835 4.8199 5.0884 5.0885 5.3371 5.3375 5.6241 5.6242 5.7626 5.7629 5.8920 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 1.0000 1.0000 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 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.0000 0.4619 0.0000 ( 8696 PWs) bands (ev): -18.3979 -18.2006 -17.8084 -17.8083 -17.0338 -17.0337 -16.6509 -16.6501 -16.6500 -16.0779 -15.5111 -15.5110 -15.3230 -15.3230 -14.3926 -14.3926 -13.8447 -13.8446 -13.6682 -13.6681 -13.3213 -13.3212 -13.1767 -12.3034 -12.3033 -12.0200 -11.3743 -11.3739 -11.0311 -11.0307 -10.6297 -10.6294 -10.1183 -10.1181 -9.1854 -9.1852 -9.0911 -9.0909 -9.0024 -9.0021 -8.3957 -8.3954 -7.9938 -7.5024 -7.5023 -7.2455 -7.2451 -6.8529 -6.5115 -6.3365 -6.3359 -6.2480 -6.1970 -6.1966 -5.7829 -5.7823 -5.7619 -5.7619 -5.5942 -5.5939 -5.5397 -5.5393 -5.1593 -5.1451 -5.1447 -4.8333 -4.8333 -4.7728 -4.7721 -4.3913 -4.3784 -4.3783 -4.3674 -4.0304 -4.0297 -4.0003 -3.8560 -3.8557 -3.7289 -3.0618 -3.0617 -3.0460 -3.0457 -2.8558 -2.8557 -2.8028 -2.2575 -2.1588 -1.8915 -1.7927 -1.7925 -1.4223 -1.4220 -1.1004 -1.0553 -1.0552 -0.9562 -0.9558 0.3895 0.3896 2.6103 2.6105 3.2501 3.4281 3.4287 3.8255 3.8261 3.9334 3.9337 4.1752 4.4440 4.8533 4.8536 4.9813 4.9814 5.8404 5.8407 6.0538 6.0539 6.2649 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 1.0000 1.0000 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 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.3464 0.0000 ( 8706 PWs) bands (ev): -18.4369 -18.0444 -18.0442 -17.4581 -17.4580 -16.8800 -16.8798 -16.6882 -16.1166 -16.1166 -15.7361 -15.7360 -14.9900 -14.9900 -14.6151 -14.6151 -14.4315 -13.5260 -13.5258 -13.5249 -13.5248 -13.0048 -13.0048 -12.7385 -12.0101 -11.7681 -11.5688 -11.5688 -11.1593 -10.7601 -10.7600 -10.3799 -10.3797 -10.0415 -10.0414 -9.2061 -8.8548 -8.8094 -8.8092 -8.5219 -8.5219 -8.3381 -8.3380 -7.5363 -7.3555 -7.3551 -6.8362 -6.8361 -6.5594 -6.3958 -6.3956 -6.2887 -6.2886 -6.2264 -6.0845 -6.0597 -6.0594 -5.3807 -5.3804 -5.3419 -5.3418 -5.2640 -5.2638 -5.2157 -5.2155 -4.9227 -4.7611 -4.7610 -4.6641 -4.6639 -4.6454 -4.6453 -4.4228 -3.9190 -3.9189 -3.7541 -3.7541 -3.5322 -3.5320 -3.3392 -3.3391 -3.3047 -3.3047 -2.5612 -2.5612 -2.4751 -2.4750 -2.1281 -2.1280 -2.0038 -1.8227 -1.8104 -1.2338 -1.2338 -1.0049 -1.0047 -0.6474 -0.3615 -0.3615 0.7663 2.1938 3.1181 3.2808 3.2808 3.4790 3.4790 3.6971 3.6973 4.1215 4.6585 4.6590 4.7547 4.7548 4.9576 5.4627 5.4662 5.5686 5.5688 6.2669 6.2674 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 1.0000 1.0000 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 -0.0000 -0.0000 -0.0000 -0.0000 k = 0.2000 0.5774 0.0000 ( 8706 PWs) bands (ev): -18.2797 -18.2795 -18.0842 -17.4972 -17.1109 -17.1108 -16.5351 -16.5350 -16.3445 -16.3444 -15.9633 -15.9630 -14.8402 -14.8399 -14.2835 -14.2835 -14.0997 -14.0997 -13.7425 -13.7425 -13.0758 -13.0756 -13.0376 -12.9360 -12.2217 -11.9167 -11.9161 -11.6234 -10.9925 -10.4344 -10.4340 -10.0050 -9.8076 -9.8075 -9.6100 -9.5559 -9.5555 -9.4367 -9.4363 -8.7002 -8.0475 -8.0470 -7.9226 -7.9222 -7.3945 -7.3942 -6.8313 -6.8308 -6.6753 -6.6750 -6.3568 -6.3566 -6.1167 -6.0748 -6.0743 -5.8800 -5.8796 -5.6282 -5.6277 -5.3912 -5.3904 -5.3877 -5.2934 -4.9274 -4.9273 -4.8075 -4.8071 -4.5672 -4.4539 -4.4533 -4.3057 -4.3055 -4.2431 -4.2423 -4.2422 -4.2421 -4.0320 -4.0319 -3.6722 -3.5793 -3.5790 -3.1337 -2.5562 -2.5166 -2.5161 -2.3346 -2.3343 -2.1345 -2.1340 -1.7189 -1.7187 -1.5877 -1.5874 -1.0840 -1.0838 -0.9674 -0.9404 -0.9400 -0.3448 1.0831 1.8948 3.1608 3.2342 3.2349 3.3416 4.0974 4.0977 4.2026 4.2032 4.3362 4.3366 4.5641 4.5643 4.6049 5.1973 5.1977 5.4112 5.9454 5.9488 6.7496 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 1.0000 1.0000 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 -0.0000 -0.0000 -0.0000 -0.0000 the Fermi energy is 1.1977 ev ! total energy = -569.39754268 Ry Harris-Foulkes estimate = -569.39754287 Ry estimated scf accuracy < 0.00000051 Ry The total energy is the sum of the following terms: one-electron contribution = -1275.80358183 Ry hartree contribution = 694.55772505 Ry xc contribution = -175.76722705 Ry ewald contribution = 187.61540159 Ry smearing contrib. (-TS) = 0.00013957 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00046703 0.00026964 0.00000000 atom 2 type 1 force = 0.00000000 0.00053928 0.00000000 atom 3 type 1 force = 0.00000000 -0.00006492 0.00000000 atom 4 type 1 force = 0.00051805 0.00000828 0.00000000 atom 5 type 1 force = 0.00020691 0.00026905 0.00000000 atom 6 type 1 force = 0.00012546 0.00007244 0.00000000 atom 7 type 1 force = 0.00033646 0.00004466 0.00000000 atom 8 type 1 force = 0.00026619 0.00044450 0.00000000 atom 9 type 1 force = -0.00005622 0.00003246 0.00000000 atom 10 type 1 force = 0.00046703 -0.00026964 0.00000000 atom 11 type 1 force = -0.00025185 0.00045278 0.00000000 atom 12 type 1 force = -0.00005622 -0.00003246 0.00000000 atom 13 type 1 force = 0.00026619 -0.00044450 0.00000000 atom 14 type 1 force = -0.00051805 0.00000828 0.00000000 atom 15 type 1 force = -0.00020691 0.00026905 0.00000000 atom 16 type 1 force = 0.00000000 -0.00045888 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = -0.00039740 0.00022944 0.00000000 atom 19 type 1 force = 0.00012955 -0.00031371 0.00000000 atom 20 type 1 force = -0.00025185 -0.00045278 0.00000000 atom 21 type 1 force = 0.00000000 0.00014487 0.00000000 atom 22 type 1 force = 0.00012955 0.00031371 0.00000000 atom 23 type 1 force = -0.00039740 -0.00022944 0.00000000 atom 24 type 1 force = 0.00033646 -0.00004466 0.00000000 atom 25 type 1 force = 0.00012546 -0.00007244 0.00000000 atom 26 type 1 force = -0.00012546 0.00007244 0.00000000 atom 27 type 1 force = -0.00033646 0.00004466 0.00000000 atom 28 type 1 force = 0.00039740 0.00022944 0.00000000 atom 29 type 1 force = -0.00012955 -0.00031371 0.00000000 atom 30 type 1 force = 0.00000000 -0.00014487 0.00000000 atom 31 type 1 force = 0.00025185 0.00045278 0.00000000 atom 32 type 1 force = -0.00012955 0.00031371 0.00000000 atom 33 type 1 force = 0.00039740 -0.00022944 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00045888 0.00000000 atom 36 type 1 force = 0.00020691 -0.00026905 0.00000000 atom 37 type 1 force = 0.00051805 -0.00000828 0.00000000 atom 38 type 1 force = -0.00026619 0.00044450 0.00000000 atom 39 type 1 force = 0.00005622 0.00003246 0.00000000 atom 40 type 1 force = 0.00025185 -0.00045278 0.00000000 atom 41 type 1 force = -0.00046703 0.00026964 0.00000000 atom 42 type 1 force = 0.00005622 -0.00003246 0.00000000 atom 43 type 1 force = -0.00026619 -0.00044450 0.00000000 atom 44 type 1 force = -0.00033646 -0.00004466 0.00000000 atom 45 type 1 force = -0.00012546 -0.00007244 0.00000000 atom 46 type 1 force = -0.00020691 -0.00026905 0.00000000 atom 47 type 1 force = -0.00051805 -0.00000828 0.00000000 atom 48 type 1 force = 0.00000000 0.00006492 0.00000000 atom 49 type 1 force = 0.00000000 -0.00053928 0.00000000 atom 50 type 1 force = -0.00046703 -0.00026964 0.00000000 The non-local contrib. to forces atom 1 type 1 force = 0.00057072 0.00032950 0.00000000 atom 2 type 1 force = 0.00000000 0.00065901 0.00000000 atom 3 type 1 force = 0.00000000 -0.00003058 0.00000000 atom 4 type 1 force = 0.00066350 0.00000395 0.00000000 atom 5 type 1 force = 0.00027926 0.00032478 0.00000000 atom 6 type 1 force = 0.00014355 0.00008288 0.00000000 atom 7 type 1 force = 0.00042090 0.00007945 0.00000000 atom 8 type 1 force = 0.00033518 0.00057263 0.00000000 atom 9 type 1 force = -0.00002649 0.00001529 0.00000000 atom 10 type 1 force = 0.00057072 -0.00032950 0.00000000 atom 11 type 1 force = -0.00032833 0.00057659 0.00000000 atom 12 type 1 force = -0.00002649 -0.00001529 0.00000000 atom 13 type 1 force = 0.00033518 -0.00057263 0.00000000 atom 14 type 1 force = -0.00066350 0.00000395 0.00000000 atom 15 type 1 force = -0.00027926 0.00032478 0.00000000 atom 16 type 1 force = 0.00000000 -0.00060774 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = -0.00052632 0.00030387 0.00000000 atom 19 type 1 force = 0.00014164 -0.00040424 0.00000000 atom 20 type 1 force = -0.00032833 -0.00057659 0.00000000 atom 21 type 1 force = 0.00000000 0.00016576 0.00000000 atom 22 type 1 force = 0.00014164 0.00040424 0.00000000 atom 23 type 1 force = -0.00052632 -0.00030387 0.00000000 atom 24 type 1 force = 0.00042090 -0.00007945 0.00000000 atom 25 type 1 force = 0.00014355 -0.00008288 0.00000000 atom 26 type 1 force = -0.00014355 0.00008288 0.00000000 atom 27 type 1 force = -0.00042090 0.00007945 0.00000000 atom 28 type 1 force = 0.00052632 0.00030387 0.00000000 atom 29 type 1 force = -0.00014164 -0.00040424 0.00000000 atom 30 type 1 force = 0.00000000 -0.00016576 0.00000000 atom 31 type 1 force = 0.00032833 0.00057659 0.00000000 atom 32 type 1 force = -0.00014164 0.00040424 0.00000000 atom 33 type 1 force = 0.00052632 -0.00030387 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00060774 0.00000000 atom 36 type 1 force = 0.00027926 -0.00032478 0.00000000 atom 37 type 1 force = 0.00066350 -0.00000395 0.00000000 atom 38 type 1 force = -0.00033518 0.00057263 0.00000000 atom 39 type 1 force = 0.00002649 0.00001529 0.00000000 atom 40 type 1 force = 0.00032833 -0.00057659 0.00000000 atom 41 type 1 force = -0.00057072 0.00032950 0.00000000 atom 42 type 1 force = 0.00002649 -0.00001529 0.00000000 atom 43 type 1 force = -0.00033518 -0.00057263 0.00000000 atom 44 type 1 force = -0.00042090 -0.00007945 0.00000000 atom 45 type 1 force = -0.00014355 -0.00008288 0.00000000 atom 46 type 1 force = -0.00027926 -0.00032478 0.00000000 atom 47 type 1 force = -0.00066350 -0.00000395 0.00000000 atom 48 type 1 force = 0.00000000 0.00003058 0.00000000 atom 49 type 1 force = 0.00000000 -0.00065901 0.00000000 atom 50 type 1 force = -0.00057072 -0.00032950 0.00000000 The ionic contribution to forces atom 1 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 2 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 3 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 4 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 5 type 1 force = -0.00017858 0.00010310 0.00000000 atom 6 type 1 force = 0.00017858 -0.00010310 0.00000000 atom 7 type 1 force = -0.00017858 0.00010310 0.00000000 atom 8 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 9 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 10 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 11 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 12 type 1 force = 0.00017858 -0.00010310 0.00000000 atom 13 type 1 force = -0.00017858 0.00010310 0.00000000 atom 14 type 1 force = 0.00017858 -0.00010310 0.00000000 atom 15 type 1 force = -0.00017858 0.00010310 0.00000000 atom 16 type 1 force = 0.00017858 -0.00010310 0.00000000 atom 17 type 1 force = -0.00017858 0.00010310 0.00000000 atom 18 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 19 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 20 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 21 type 1 force = -0.00017858 0.00010310 0.00000000 atom 22 type 1 force = 0.00017858 -0.00010310 0.00000000 atom 23 type 1 force = -0.00017858 0.00010310 0.00000000 atom 24 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 25 type 1 force = -0.00017858 0.00010310 0.00000000 atom 26 type 1 force = 0.00017858 -0.00010310 0.00000000 atom 27 type 1 force = -0.00017858 0.00010310 0.00000000 atom 28 type 1 force = 0.00017858 -0.00010310 0.00000000 atom 29 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 30 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 31 type 1 force = -0.00017858 0.00010310 0.00000000 atom 32 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 33 type 1 force = -0.00017858 0.00010310 0.00000000 atom 34 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 35 type 1 force = -0.00017858 0.00010310 0.00000000 atom 36 type 1 force = 0.00017858 -0.00010310 0.00000000 atom 37 type 1 force = -0.00017858 0.00010310 0.00000000 atom 38 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 39 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 40 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 41 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 42 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 43 type 1 force = -0.00017858 0.00010310 0.00000000 atom 44 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 45 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 46 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 47 type 1 force = -0.00017858 0.00010310 0.00000000 atom 48 type 1 force = 0.00017858 -0.00010310 -0.00000000 atom 49 type 1 force = -0.00017858 0.00010310 -0.00000000 atom 50 type 1 force = 0.00017858 -0.00010310 -0.00000000 The local contribution to forces atom 1 type 1 force = -0.00022982 -0.00007016 0.00000000 atom 2 type 1 force = 0.00005415 -0.00023411 0.00000000 atom 3 type 1 force = -0.00005415 -0.00011994 0.00000000 atom 4 type 1 force = -0.00007814 -0.00013721 0.00000000 atom 5 type 1 force = -0.00011583 -0.00012812 0.00000000 atom 6 type 1 force = 0.00002487 -0.00004817 0.00000000 atom 7 type 1 force = -0.00022303 0.00005753 0.00000000 atom 8 type 1 force = -0.00010375 -0.00009284 0.00000000 atom 9 type 1 force = -0.00018509 0.00010686 0.00000000 atom 10 type 1 force = -0.00012152 0.00007016 0.00000000 atom 11 type 1 force = -0.00007976 -0.00013627 0.00000000 atom 12 type 1 force = -0.00007680 -0.00010687 0.00000000 atom 13 type 1 force = -0.00021204 0.00009285 0.00000000 atom 14 type 1 force = 0.00018643 -0.00013721 0.00000000 atom 15 type 1 force = 0.00000754 -0.00012811 0.00000000 atom 16 type 1 force = 0.00005414 0.00000397 0.00000000 atom 17 type 1 force = -0.00005413 0.00003125 0.00000000 atom 18 type 1 force = 0.00008466 -0.00004888 0.00000000 atom 19 type 1 force = -0.00016133 0.00016438 0.00000000 atom 20 type 1 force = 0.00002853 0.00013627 0.00000000 atom 21 type 1 force = -0.00005415 -0.00000254 0.00000000 atom 22 type 1 force = -0.00005304 -0.00016437 0.00000000 atom 23 type 1 force = -0.00002364 0.00004887 0.00000000 atom 24 type 1 force = -0.00011472 -0.00005753 0.00000000 atom 25 type 1 force = -0.00008342 0.00004816 0.00000000 atom 26 type 1 force = 0.00008342 -0.00004816 0.00000000 atom 27 type 1 force = 0.00011472 0.00005753 0.00000000 atom 28 type 1 force = 0.00002364 -0.00004887 0.00000000 atom 29 type 1 force = 0.00005304 0.00016437 0.00000000 atom 30 type 1 force = 0.00005415 0.00000254 0.00000000 atom 31 type 1 force = -0.00002853 -0.00013627 0.00000000 atom 32 type 1 force = 0.00016133 -0.00016438 0.00000000 atom 33 type 1 force = -0.00008466 0.00004888 0.00000000 atom 34 type 1 force = 0.00005413 -0.00003125 0.00000000 atom 35 type 1 force = -0.00005414 -0.00000397 0.00000000 atom 36 type 1 force = -0.00000754 0.00012811 0.00000000 atom 37 type 1 force = -0.00018643 0.00013721 0.00000000 atom 38 type 1 force = 0.00021204 -0.00009285 0.00000000 atom 39 type 1 force = 0.00007680 0.00010687 0.00000000 atom 40 type 1 force = 0.00007976 0.00013627 0.00000000 atom 41 type 1 force = 0.00012152 -0.00007016 0.00000000 atom 42 type 1 force = 0.00018509 -0.00010686 0.00000000 atom 43 type 1 force = 0.00010375 0.00009284 0.00000000 atom 44 type 1 force = 0.00022303 -0.00005753 0.00000000 atom 45 type 1 force = -0.00002487 0.00004817 0.00000000 atom 46 type 1 force = 0.00011583 0.00012812 0.00000000 atom 47 type 1 force = 0.00007814 0.00013721 0.00000000 atom 48 type 1 force = 0.00005415 0.00011995 0.00000000 atom 49 type 1 force = -0.00005415 0.00023411 0.00000000 atom 50 type 1 force = 0.00022982 0.00007017 0.00000000 The core correction contribution to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 1 force = 0.00000000 0.00000000 0.00000000 atom 38 type 1 force = 0.00000000 0.00000000 0.00000000 atom 39 type 1 force = 0.00000000 0.00000000 0.00000000 atom 40 type 1 force = 0.00000000 0.00000000 0.00000000 atom 41 type 1 force = 0.00000000 0.00000000 0.00000000 atom 42 type 1 force = 0.00000000 0.00000000 0.00000000 atom 43 type 1 force = 0.00000000 0.00000000 0.00000000 atom 44 type 1 force = 0.00000000 0.00000000 0.00000000 atom 45 type 1 force = 0.00000000 0.00000000 0.00000000 atom 46 type 1 force = 0.00000000 0.00000000 0.00000000 atom 47 type 1 force = 0.00000000 0.00000000 0.00000000 atom 48 type 1 force = 0.00000000 0.00000000 0.00000000 atom 49 type 1 force = 0.00000000 0.00000000 0.00000000 atom 50 type 1 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 1 force = 0.00000000 0.00000000 0.00000000 atom 38 type 1 force = 0.00000000 0.00000000 0.00000000 atom 39 type 1 force = 0.00000000 0.00000000 0.00000000 atom 40 type 1 force = 0.00000000 0.00000000 0.00000000 atom 41 type 1 force = 0.00000000 0.00000000 0.00000000 atom 42 type 1 force = 0.00000000 0.00000000 0.00000000 atom 43 type 1 force = 0.00000000 0.00000000 0.00000000 atom 44 type 1 force = 0.00000000 0.00000000 0.00000000 atom 45 type 1 force = 0.00000000 0.00000000 0.00000000 atom 46 type 1 force = 0.00000000 0.00000000 0.00000000 atom 47 type 1 force = 0.00000000 0.00000000 0.00000000 atom 48 type 1 force = 0.00000000 0.00000000 0.00000000 atom 49 type 1 force = 0.00000000 0.00000000 0.00000000 atom 50 type 1 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00007200 0.00004155 -0.00000000 atom 2 type 1 force = -0.00000001 0.00008313 -0.00000000 atom 3 type 1 force = 0.00000001 0.00011686 -0.00000000 atom 4 type 1 force = -0.00001319 0.00011028 -0.00000000 atom 5 type 1 force = -0.00001065 0.00010364 -0.00000000 atom 6 type 1 force = 0.00001118 0.00000647 -0.00000000 atom 7 type 1 force = 0.00008444 -0.00006106 -0.00000000 atom 8 type 1 force = 0.00008890 -0.00006654 -0.00000000 atom 9 type 1 force = 0.00010122 -0.00005844 -0.00000000 atom 10 type 1 force = 0.00007197 -0.00004155 -0.00000000 atom 11 type 1 force = 0.00010210 0.00004372 -0.00000000 atom 12 type 1 force = 0.00010120 0.00005844 -0.00000000 atom 13 type 1 force = 0.00008893 0.00006654 -0.00000000 atom 14 type 1 force = 0.00001316 0.00011028 -0.00000000 atom 15 type 1 force = 0.00001068 0.00010364 -0.00000000 atom 16 type 1 force = -0.00000001 0.00011364 -0.00000000 atom 17 type 1 force = 0.00000001 -0.00000001 -0.00000000 atom 18 type 1 force = 0.00009839 -0.00005681 -0.00000000 atom 19 type 1 force = 0.00009510 -0.00004260 -0.00000000 atom 20 type 1 force = 0.00010207 -0.00004372 -0.00000000 atom 21 type 1 force = 0.00000001 0.00001291 -0.00000000 atom 22 type 1 force = 0.00009508 0.00004260 -0.00000000 atom 23 type 1 force = 0.00009842 0.00005681 -0.00000000 atom 24 type 1 force = 0.00008441 0.00006106 -0.00000000 atom 25 type 1 force = 0.00001120 -0.00000647 -0.00000000 atom 26 type 1 force = -0.00001120 0.00000647 -0.00000000 atom 27 type 1 force = -0.00008441 -0.00006106 -0.00000000 atom 28 type 1 force = -0.00009842 -0.00005681 -0.00000000 atom 29 type 1 force = -0.00009508 -0.00004260 -0.00000000 atom 30 type 1 force = -0.00000001 -0.00001291 -0.00000000 atom 31 type 1 force = -0.00010207 0.00004372 -0.00000000 atom 32 type 1 force = -0.00009510 0.00004260 -0.00000000 atom 33 type 1 force = -0.00009839 0.00005681 -0.00000000 atom 34 type 1 force = -0.00000001 0.00000001 -0.00000000 atom 35 type 1 force = 0.00000001 -0.00011364 -0.00000000 atom 36 type 1 force = -0.00001068 -0.00010364 -0.00000000 atom 37 type 1 force = -0.00001316 -0.00011028 -0.00000000 atom 38 type 1 force = -0.00008893 -0.00006654 -0.00000000 atom 39 type 1 force = -0.00010120 -0.00005844 -0.00000000 atom 40 type 1 force = -0.00010210 -0.00004372 -0.00000000 atom 41 type 1 force = -0.00007197 0.00004155 -0.00000000 atom 42 type 1 force = -0.00010122 0.00005844 -0.00000000 atom 43 type 1 force = -0.00008890 0.00006654 -0.00000000 atom 44 type 1 force = -0.00008444 0.00006106 -0.00000000 atom 45 type 1 force = -0.00001118 -0.00000647 -0.00000000 atom 46 type 1 force = 0.00001065 -0.00010364 -0.00000000 atom 47 type 1 force = 0.00001319 -0.00011028 -0.00000000 atom 48 type 1 force = -0.00000001 -0.00011686 -0.00000000 atom 49 type 1 force = 0.00000001 -0.00008313 -0.00000000 atom 50 type 1 force = -0.00007200 -0.00004155 -0.00000000 Total force = 0.002786 Total SCF correction = 0.000693 SCF correction compared to forces is large: reduce conv_thr to get better values entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -145.03 -0.00064610 0.00000000 0.00000000 -95.04 0.00 0.00 0.00000000 -0.00064610 0.00000000 0.00 -95.04 0.00 0.00000000 0.00000000 -0.00166545 0.00 0.00 -245.00 kinetic stress (kbar) 5902.26 0.00 0.00 0.00 5902.26 0.00 0.00 0.00 6691.19 local stress (kbar) -41203.86 -0.12 -0.00 -0.12 -41204.00 -0.00 -0.00 -0.00 40251.21 nonloc. stress (kbar) 1704.28 0.00 0.00 0.00 1704.28 0.00 0.00 0.00 1463.41 hartree stress (kbar) 17210.77 -0.00 0.00 -0.00 17210.77 -0.00 0.00 -0.00 -16715.31 exc-cor stress (kbar) -1378.39 0.00 0.00 0.00 -1378.39 0.00 0.00 0.00 -1378.39 corecor stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ewald stress (kbar) 17669.82 0.26 0.00 0.26 17670.12 0.00 0.00 0.00 -30557.10 hubbard stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 london stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 XDM stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 dft-nl stress (kbar) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Writing output data file graphene.save init_run : 38.53s CPU 41.62s WALL ( 1 calls) electrons : 517.91s CPU 561.36s WALL ( 1 calls) forces : 17.17s CPU 19.52s WALL ( 1 calls) stress : 32.29s CPU 35.05s WALL ( 1 calls) Called by init_run: wfcinit : 33.01s CPU 35.82s WALL ( 1 calls) potinit : 1.14s CPU 1.19s WALL ( 1 calls) Called by electrons: c_bands : 466.17s CPU 504.68s WALL ( 6 calls) sum_band : 45.56s CPU 49.85s WALL ( 6 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 7 calls) v_h : 0.07s CPU 0.07s WALL ( 7 calls) v_xc : 0.10s CPU 0.10s WALL ( 7 calls) newd : 6.81s CPU 7.38s WALL ( 7 calls) mix_rho : 0.10s CPU 0.16s WALL ( 6 calls) Called by c_bands: init_us_2 : 1.13s CPU 1.32s WALL ( 75 calls) cegterg : 460.35s CPU 498.14s WALL ( 30 calls) Called by sum_band: sum_band:bec : 0.11s CPU 0.11s WALL ( 30 calls) addusdens : 5.02s CPU 5.61s WALL ( 6 calls) Called by *egterg: h_psi : 222.77s CPU 254.99s WALL ( 236 calls) s_psi : 50.68s CPU 51.46s WALL ( 236 calls) g_psi : 0.62s CPU 0.72s WALL ( 201 calls) cdiaghg : 94.50s CPU 94.23s WALL ( 231 calls) cegterg:over : 54.88s CPU 60.26s WALL ( 201 calls) cegterg:upda : 28.66s CPU 28.51s WALL ( 201 calls) cegterg:last : 13.59s CPU 12.51s WALL ( 30 calls) Called by h_psi: h_psi:vloc : 118.13s CPU 140.34s WALL ( 236 calls) h_psi:vnl : 104.26s CPU 114.23s WALL ( 236 calls) add_vuspsi : 51.30s CPU 56.73s WALL ( 236 calls) General routines calbec : 79.20s CPU 84.96s WALL ( 276 calls) fft : 1.21s CPU 1.40s WALL ( 46 calls) fftw : 123.32s CPU 145.37s WALL ( 25868 calls) davcio : 0.00s CPU 0.27s WALL ( 5 calls) Parallel routines fft_scatter : 45.20s CPU 56.22s WALL ( 25914 calls) PWSCF : 10m 6.18s CPU 10m59.05s WALL This run was terminated on: 15:13: 6 11Jul2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=