Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:45:33 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 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 32 15 4 1106 363 60 Max 33 16 5 1111 378 69 Sum 1177 561 177 39915 13323 2363 bravais-lattice index = 14 lattice parameter (alat) = 5.9470 a.u. unit-cell volume = 278.6930 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 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)= 5.946968 celldm(2)= 1.000000 celldm(3)= 1.325071 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.325071 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.754676 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Zr 4.00 91.22400 Zr( 1.00) 16 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 ) ( 0 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 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1257794), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2515588), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.3773381), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.1250000 0.1257794), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.2515588), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.3773381), wk = 0.0104167 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1257794), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.2515588), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.3773381), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1257794), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.2515588), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.3773381), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1257794), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.2515588), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.3773381), wk = 0.0052083 k( 21) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.1250000 0.1257794), wk = 0.0208333 k( 23) = ( 0.1250000 0.1250000 0.2515588), wk = 0.0208333 k( 24) = ( 0.1250000 0.1250000 -0.3773381), wk = 0.0104167 k( 25) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.1250000 0.2500000 0.1257794), wk = 0.0416667 k( 27) = ( 0.1250000 0.2500000 0.2515588), wk = 0.0416667 k( 28) = ( 0.1250000 0.2500000 -0.3773381), wk = 0.0208333 k( 29) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 30) = ( 0.1250000 0.3750000 0.1257794), wk = 0.0416667 k( 31) = ( 0.1250000 0.3750000 0.2515588), wk = 0.0416667 k( 32) = ( 0.1250000 0.3750000 -0.3773381), wk = 0.0208333 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 34) = ( 0.1250000 -0.5000000 0.1257794), wk = 0.0208333 k( 35) = ( 0.1250000 -0.5000000 0.2515588), wk = 0.0208333 k( 36) = ( 0.1250000 -0.5000000 -0.3773381), wk = 0.0104167 k( 37) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 0.2500000 0.1257794), wk = 0.0208333 k( 39) = ( 0.2500000 0.2500000 0.2515588), wk = 0.0208333 k( 40) = ( 0.2500000 0.2500000 -0.3773381), wk = 0.0104167 k( 41) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 42) = ( 0.2500000 0.3750000 0.1257794), wk = 0.0416667 k( 43) = ( 0.2500000 0.3750000 0.2515588), wk = 0.0416667 k( 44) = ( 0.2500000 0.3750000 -0.3773381), wk = 0.0208333 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 46) = ( 0.2500000 -0.5000000 0.1257794), wk = 0.0208333 k( 47) = ( 0.2500000 -0.5000000 0.2515588), wk = 0.0208333 k( 48) = ( 0.2500000 -0.5000000 -0.3773381), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.1257794), wk = 0.0208333 k( 51) = ( 0.3750000 0.3750000 0.2515588), wk = 0.0208333 k( 52) = ( 0.3750000 0.3750000 -0.3773381), wk = 0.0104167 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.5000000 0.1257794), wk = 0.0208333 k( 55) = ( 0.3750000 -0.5000000 0.2515588), wk = 0.0208333 k( 56) = ( 0.3750000 -0.5000000 -0.3773381), wk = 0.0104167 k( 57) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0026042 k( 58) = ( -0.5000000 -0.5000000 0.1257794), wk = 0.0052083 k( 59) = ( -0.5000000 -0.5000000 0.2515588), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5000000 -0.3773381), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 5) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0104167 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 21) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0208333 k( 23) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 24) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0104167 k( 25) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0208333 k( 26) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0416667 k( 27) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0416667 k( 28) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0208333 k( 29) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0208333 k( 30) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0416667 k( 31) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0416667 k( 32) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0208333 k( 33) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0104167 k( 34) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0208333 k( 35) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0208333 k( 36) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 39) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 40) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 41) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0208333 k( 42) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0416667 k( 43) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0416667 k( 44) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0208333 k( 45) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0104167 k( 46) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 47) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 48) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0208333 k( 51) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 52) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0104167 k( 53) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0208333 k( 55) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 56) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0104167 k( 57) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 58) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0052083 k( 59) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0052083 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 39915 G-vectors FFT dimensions: ( 40, 40, 54) Smooth grid: 13323 G-vectors FFT dimensions: ( 27, 27, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 24) NL pseudopotentials 0.04 Mb ( 52, 50) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1111) G-vector shells 0.00 Mb ( 537) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 104, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 50, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 15.99776, renormalised to 16.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 18.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 3.0 secs total energy = -109.39702506 Ry Harris-Foulkes estimate = -109.54491036 Ry estimated scf accuracy < 0.18831465 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.9 total cpu time spent up to now is 4.9 secs total energy = -109.44272668 Ry Harris-Foulkes estimate = -109.59085104 Ry estimated scf accuracy < 0.31762124 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 2.3 total cpu time spent up to now is 6.2 secs total energy = -109.50479680 Ry Harris-Foulkes estimate = -109.50522013 Ry estimated scf accuracy < 0.00101502 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.34E-06, avg # of iterations = 6.1 total cpu time spent up to now is 9.0 secs total energy = -109.50747957 Ry Harris-Foulkes estimate = -109.50790515 Ry estimated scf accuracy < 0.00107492 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 1.0 total cpu time spent up to now is 10.0 secs total energy = -109.50750129 Ry Harris-Foulkes estimate = -109.50756883 Ry estimated scf accuracy < 0.00016841 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.6 total cpu time spent up to now is 11.7 secs total energy = -109.50756171 Ry Harris-Foulkes estimate = -109.50756235 Ry estimated scf accuracy < 0.00000267 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 3.7 total cpu time spent up to now is 13.5 secs total energy = -109.50756245 Ry Harris-Foulkes estimate = -109.50756430 Ry estimated scf accuracy < 0.00000405 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 2.2 total cpu time spent up to now is 14.7 secs total energy = -109.50756302 Ry Harris-Foulkes estimate = -109.50756305 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-10, avg # of iterations = 4.0 total cpu time spent up to now is 16.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1625 PWs) bands (ev): 2.9684 2.9684 3.2406 3.2406 3.5002 3.5002 5.0888 5.0888 5.1867 5.1867 5.8378 5.8378 11.2048 11.2048 11.4925 11.4925 13.5673 13.5673 15.2163 15.2163 15.3372 15.3372 16.3455 16.3455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1258 ( 1658 PWs) bands (ev): 3.1060 3.1060 3.2586 3.2586 3.6978 3.6978 5.1598 5.1598 5.2106 5.2106 5.8540 5.8540 10.6123 10.6123 11.1145 11.1145 13.3812 13.3812 14.7334 14.7334 14.8955 14.8955 16.3116 16.3116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2516 ( 1686 PWs) bands (ev): 3.2876 3.2876 3.2951 3.2951 4.3100 4.3100 5.2598 5.2598 5.4425 5.4425 5.8880 5.8880 8.7504 8.7504 10.9357 10.9357 13.2490 13.2490 14.0113 14.0113 14.2110 14.2110 16.2473 16.2473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3773 ( 1674 PWs) bands (ev): 3.3136 3.3136 3.3538 3.3538 4.6673 4.6673 5.2850 5.2850 5.9058 5.9058 6.0099 6.0099 7.4445 7.4445 10.8471 10.8471 13.2051 13.2051 13.7316 13.7316 13.9265 13.9265 16.2159 16.2159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 1661 PWs) bands (ev): 3.1644 3.1644 3.3449 3.3449 3.6144 3.6144 5.1040 5.1040 5.1888 5.1888 5.7802 5.7802 11.3005 11.3005 11.6788 11.6788 12.7151 12.7151 15.2343 15.2343 15.7334 15.7334 16.3227 16.3227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1258 ( 1668 PWs) bands (ev): 3.2255 3.2255 3.3652 3.3652 3.8473 3.8473 5.1569 5.1569 5.2239 5.2239 5.7915 5.7915 10.6769 10.6769 11.3353 11.3353 12.7764 12.7764 14.7843 14.7843 15.5784 15.5784 15.8736 15.8736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.2516 ( 1679 PWs) bands (ev): 3.3002 3.3002 3.4251 3.4251 4.4221 4.4221 5.2038 5.2038 5.4852 5.4852 5.8178 5.8178 8.9915 8.9915 11.1937 11.1937 12.9799 12.9799 14.1748 14.1748 14.4452 14.4452 15.9125 15.9125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.3773 ( 1676 PWs) bands (ev): 3.3248 3.3248 3.4618 3.4618 4.7200 4.7200 5.2139 5.2139 5.7803 5.7803 5.9759 5.9759 7.9275 7.9275 11.1323 11.1323 13.3315 13.3315 13.6110 13.6110 14.0539 14.0539 15.9033 15.9033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 1665 PWs) bands (ev): 3.3016 3.3016 3.5299 3.5299 4.3517 4.3517 5.1561 5.1561 5.2775 5.2775 5.6767 5.6767 11.2906 11.2906 11.5564 11.5564 11.9974 11.9974 14.7009 14.7009 15.1522 15.1522 16.3000 16.3000 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 0.3877 0.3877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1258 ( 1666 PWs) bands (ev): 3.3054 3.3054 3.5236 3.5236 4.5260 4.5260 5.1645 5.1645 5.3671 5.3671 5.6835 5.6835 10.6574 10.6574 11.6804 11.6804 12.0635 12.0635 14.5967 14.5967 15.2423 15.2423 16.5826 16.5826 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 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2516 ( 1673 PWs) bands (ev): 3.3141 3.3141 3.5265 3.5265 4.8279 4.8279 5.1541 5.1541 5.5989 5.5989 5.8021 5.8021 9.6304 9.6304 11.7252 11.7252 12.3617 12.3617 14.5052 14.5052 14.9795 14.9795 15.2849 15.2849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.3773 ( 1676 PWs) bands (ev): 3.3189 3.3189 3.5326 3.5326 4.9448 4.9448 5.1502 5.1502 5.6274 5.6274 6.0698 6.0698 9.0767 9.0767 11.7395 11.7395 12.7379 12.7379 14.0101 14.0101 14.5583 14.5583 15.2543 15.2543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 1660 PWs) bands (ev): 3.3735 3.3735 3.5632 3.5632 4.9651 4.9651 5.2052 5.2052 5.6272 5.6272 6.2642 6.2642 10.3513 10.3513 10.9037 10.9037 11.4246 11.4246 13.9517 13.9517 15.0567 15.0567 16.9120 16.9120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1258 ( 1664 PWs) bands (ev): 3.3565 3.3565 3.5259 3.5259 4.9421 4.9421 5.1835 5.1835 5.6125 5.6125 6.4782 6.4782 10.1279 10.1279 11.2532 11.2532 11.5712 11.5712 14.0978 14.0978 15.1028 15.1028 16.8902 16.8902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.2516 ( 1662 PWs) bands (ev): 3.3177 3.3177 3.4590 3.4590 4.9022 4.9022 5.1565 5.1565 5.6160 5.6160 6.8206 6.8206 10.2225 10.2225 11.4345 11.4345 11.9623 11.9623 14.4517 14.4517 15.1291 15.1291 15.6593 15.6593 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 0.8928 0.8928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.3773 ( 1664 PWs) bands (ev): 3.2975 3.2975 3.4278 3.4278 4.8764 4.8764 5.1502 5.1502 5.6340 5.6340 6.9539 6.9539 10.4592 10.4592 11.4823 11.4823 12.1382 12.1382 14.7041 14.7041 14.7317 14.7317 15.0957 15.0957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 1666 PWs) bands (ev): 3.3983 3.3983 3.5581 3.5581 5.0448 5.0448 5.2042 5.2042 5.6446 5.6446 8.1463 8.1463 8.3201 8.3201 10.5973 10.5973 11.3761 11.3761 13.6803 13.6803 15.0171 15.0171 18.1964 18.1964 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1258 ( 1664 PWs) bands (ev): 3.3738 3.3738 3.5085 3.5085 4.9869 4.9869 5.1721 5.1721 5.6213 5.6213 8.1378 8.1378 8.6209 8.6209 10.9319 10.9319 11.4853 11.4853 13.8754 13.8754 15.0900 15.0900 17.5900 17.5900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2516 ( 1658 PWs) bands (ev): 3.3133 3.3133 3.4160 3.4160 4.8782 4.8782 5.1255 5.1255 5.6146 5.6146 7.9114 7.9114 9.7027 9.7027 11.4786 11.4786 11.6800 11.6800 14.2878 14.2878 15.2316 15.2316 16.0095 16.0095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3773 ( 1656 PWs) bands (ev): 3.2770 3.2770 3.3744 3.3744 4.8265 4.8265 5.1047 5.1047 5.6304 5.6304 7.8252 7.8252 10.5075 10.5075 11.5812 11.5812 11.7945 11.7945 14.5060 14.5060 15.0403 15.0403 15.3299 15.3299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 1659 PWs) bands (ev): 3.3237 3.3237 3.4027 3.4027 3.7829 3.7829 5.1149 5.1149 5.1828 5.1828 5.7166 5.7166 11.5586 11.5586 11.7542 11.7542 12.4146 12.4146 14.9167 14.9167 15.0602 15.0602 17.1095 17.1095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.1258 ( 1672 PWs) bands (ev): 3.3568 3.3568 3.4112 3.4112 4.0240 4.0240 5.1632 5.1632 5.2170 5.2170 5.7201 5.7201 10.8220 10.8220 11.5277 11.5277 12.6776 12.6776 14.3843 14.3843 15.1367 15.1367 16.4518 16.4518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250 0.2516 ( 1671 PWs) bands (ev): 3.3981 3.3981 3.4575 3.4575 4.5459 4.5459 5.1875 5.1875 5.4832 5.4832 5.7408 5.7408 9.2510 9.2510 11.4671 11.4671 13.0903 13.0903 13.6129 13.6129 14.8544 14.8544 15.7071 15.7071 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.3773 ( 1676 PWs) bands (ev): 3.4096 3.4096 3.4903 3.4903 4.7882 4.7882 5.1876 5.1876 5.6722 5.6722 5.9485 5.9485 8.3267 8.3267 11.4424 11.4424 13.2206 13.2206 13.6293 13.6293 14.2424 14.2424 15.5876 15.5876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 1654 PWs) bands (ev): 3.4007 3.4007 3.5319 3.5319 4.5199 4.5199 5.1427 5.1427 5.2768 5.2768 5.6284 5.6284 11.6377 11.6377 11.7374 11.7374 12.0678 12.0678 14.1709 14.1709 14.7692 14.7692 16.7541 16.7541 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 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1258 ( 1668 PWs) bands (ev): 3.4100 3.4100 3.5324 3.5324 4.6699 4.6699 5.1738 5.1738 5.3395 5.3395 5.6300 5.6300 10.9345 10.9345 11.9054 11.9054 12.2563 12.2563 14.1914 14.1914 14.4994 14.4994 17.2514 17.2514 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.2516 ( 1668 PWs) bands (ev): 3.4257 3.4257 3.5363 3.5363 4.9104 4.9104 5.1973 5.1973 5.5067 5.5067 5.7953 5.7953 9.8848 9.8848 12.0063 12.0063 12.5309 12.5309 13.9037 13.9037 14.5740 14.5740 15.9417 15.9417 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 0.2476 0.2476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.3773 ( 1668 PWs) bands (ev): 3.4307 3.4307 3.5412 3.5412 4.9860 4.9860 5.2130 5.2130 5.5239 5.5239 6.0815 6.0815 9.3108 9.3108 12.0981 12.0981 12.5562 12.5562 14.0188 14.0188 14.7408 14.7408 15.0603 15.0603 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 1662 PWs) bands (ev): 3.4425 3.4425 3.5371 3.5371 4.9779 4.9779 5.1484 5.1484 5.4433 5.4433 6.5218 6.5218 10.5635 10.5635 11.2370 11.2370 11.8192 11.8192 13.7708 13.7708 14.7554 14.7554 16.9548 16.9548 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1258 ( 1659 PWs) bands (ev): 3.4282 3.4282 3.5251 3.5251 4.9634 4.9634 5.1538 5.1538 5.4714 5.4714 6.6457 6.6457 10.4686 10.4686 11.2661 11.2661 11.9916 11.9916 14.0075 14.0075 14.7371 14.7371 17.0372 17.0372 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 0.4928 0.4928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.2516 ( 1659 PWs) bands (ev): 3.4081 3.4081 3.4872 3.4872 4.9503 4.9503 5.1448 5.1448 5.5421 5.5421 6.8955 6.8955 10.4102 10.4102 11.3562 11.3562 12.2556 12.2556 14.4564 14.4564 14.7224 14.7224 16.2858 16.2858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.3773 ( 1662 PWs) bands (ev): 3.4048 3.4048 3.4596 3.4596 4.9427 4.9427 5.1370 5.1370 5.5885 5.5885 7.0179 7.0179 10.4360 10.4360 11.4236 11.4236 12.3464 12.3464 14.7049 14.7049 14.9831 14.9831 15.2662 15.2662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 1668 PWs) bands (ev): 3.4607 3.4607 3.5160 3.5160 5.0506 5.0506 5.1242 5.1242 5.4549 5.4549 8.3071 8.3071 8.6456 8.6456 10.9988 10.9988 11.8412 11.8412 13.5019 13.5019 14.7558 14.7558 18.1008 18.1008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1258 ( 1662 PWs) bands (ev): 3.4263 3.4263 3.5091 3.5091 4.9954 4.9954 5.1199 5.1199 5.4903 5.4903 8.1937 8.1937 8.9923 8.9923 11.0296 11.0296 11.9477 11.9477 13.9208 13.9208 14.7885 14.7885 17.6589 17.6589 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 0.9606 0.9606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.2516 ( 1658 PWs) bands (ev): 3.3796 3.3796 3.4657 3.4657 4.9272 4.9272 5.0971 5.0971 5.5563 5.5563 7.9969 7.9969 9.8422 9.8422 11.1325 11.1325 12.1129 12.1129 14.7623 14.7623 14.8680 14.8680 16.3848 16.3848 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.3773 ( 1660 PWs) bands (ev): 3.3661 3.3661 3.4310 3.4310 4.9052 4.9052 5.0765 5.0765 5.5977 5.5977 7.9109 7.9109 10.4187 10.4187 11.2314 11.2314 12.0876 12.0876 15.0341 15.0341 15.2279 15.2279 15.4899 15.4899 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 1667 PWs) bands (ev): 3.4467 3.4467 3.5460 3.5460 4.9590 4.9590 5.1058 5.1058 5.2673 5.2673 5.8597 5.8597 11.8965 11.8965 12.1173 12.1173 12.4411 12.4411 13.5619 13.5619 14.2803 14.2803 17.4594 17.4594 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 0.9991 0.9991 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1258 ( 1659 PWs) bands (ev): 3.4662 3.4662 3.5586 3.5586 5.0265 5.0265 5.1927 5.1927 5.2800 5.2800 5.8716 5.8716 11.2913 11.2913 12.3576 12.3576 12.6463 12.6463 13.6969 13.6969 13.8020 13.8020 17.2768 17.2768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2516 ( 1669 PWs) bands (ev): 3.5081 3.5081 3.5637 3.5637 5.1256 5.1256 5.2513 5.2513 5.4045 5.4045 6.0680 6.0680 10.3316 10.3316 12.1472 12.1472 13.2175 13.2175 13.5133 13.5133 14.1078 14.1078 16.5263 16.5263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.3773 ( 1658 PWs) bands (ev): 3.5372 3.5372 3.5512 3.5512 5.1728 5.1728 5.2449 5.2449 5.4506 5.4506 6.3146 6.3146 9.7893 9.7893 11.9933 11.9933 13.0653 13.0653 14.0039 14.0039 14.9912 14.9912 15.2883 15.2883 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 0.4613 0.4613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 1671 PWs) bands (ev): 3.4152 3.4152 3.4835 3.4835 4.9465 4.9465 5.1271 5.1271 5.3467 5.3467 7.0920 7.0920 11.0990 11.0990 12.0277 12.0277 12.6930 12.6930 13.5929 13.5929 14.1908 14.1908 17.0275 17.0275 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 0.0640 0.0640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1258 ( 1657 PWs) bands (ev): 3.4157 3.4157 3.5210 3.5210 4.9611 4.9611 5.2143 5.2143 5.3622 5.3622 7.1054 7.1054 11.0122 11.0122 11.4843 11.4843 13.0651 13.0651 13.7687 13.7687 14.4075 14.4075 17.0641 17.0641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.2516 ( 1657 PWs) bands (ev): 3.4503 3.4503 3.5506 3.5506 5.0097 5.0097 5.3084 5.3084 5.4658 5.4658 7.1962 7.1962 10.4319 10.4319 11.2072 11.2072 13.4083 13.4083 14.1782 14.1782 14.9670 14.9670 16.3872 16.3872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.3773 ( 1664 PWs) bands (ev): 3.4894 3.4894 3.5378 3.5378 5.0464 5.0464 5.2965 5.2965 5.5683 5.5683 7.2897 7.2897 10.0909 10.0909 11.1043 11.1043 13.4953 13.4953 14.7568 14.7568 15.5836 15.5836 15.8778 15.8778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 1668 PWs) bands (ev): 3.3998 3.3998 3.4375 3.4375 4.8893 4.8893 5.1292 5.1292 5.3915 5.3915 8.3904 8.3904 9.8323 9.8323 11.9846 11.9846 13.0310 13.0310 13.1194 13.1194 14.2360 14.2360 17.7358 17.7358 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 0.6182 0.6182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1258 ( 1664 PWs) bands (ev): 3.3786 3.3786 3.4967 3.4967 4.8968 4.8968 5.2120 5.2120 5.4120 5.4120 8.3586 8.3586 9.8895 9.8895 11.2012 11.2012 13.1605 13.1605 14.2227 14.2227 14.3045 14.3045 17.5919 17.5919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2516 ( 1656 PWs) bands (ev): 3.4062 3.4062 3.5375 3.5375 4.9399 4.9399 5.3171 5.3171 5.4978 5.4978 8.2746 8.2746 10.0203 10.0203 10.5491 10.5491 13.4163 13.4163 14.5802 14.5802 15.5504 15.5504 16.4469 16.4469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.3773 ( 1648 PWs) bands (ev): 3.4457 3.4457 3.5284 3.5284 4.9778 4.9778 5.3130 5.3130 5.5888 5.5888 8.2230 8.2230 10.0180 10.0180 10.4425 10.4425 13.5131 13.5131 15.0433 15.0433 15.5031 15.5031 16.1769 16.1769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 1658 PWs) bands (ev): 3.3147 3.3147 3.3489 3.3489 4.7376 4.7376 4.9824 4.9824 5.7742 5.7742 8.0018 8.0018 11.5093 11.5093 12.6539 12.6539 12.9296 12.9296 13.8271 13.8271 14.0696 14.0696 17.0573 17.0573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1258 ( 1658 PWs) bands (ev): 3.3336 3.3336 3.4162 3.4162 4.7795 4.7795 5.1193 5.1193 5.7824 5.7824 7.9781 7.9781 10.8934 10.8934 11.8585 11.8585 13.3741 13.3741 14.4945 14.4945 14.6680 14.6680 16.3835 16.3835 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.2516 ( 1663 PWs) bands (ev): 3.4145 3.4145 3.5051 3.5051 4.8771 4.8771 5.4190 5.4190 5.7948 5.7948 7.9818 7.9818 10.0721 10.0721 10.9345 10.9345 14.1188 14.1188 14.9976 14.9976 15.2890 15.2890 15.4954 15.4954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.3773 ( 1668 PWs) bands (ev): 3.4778 3.4778 3.5255 3.5255 4.9313 4.9313 5.5843 5.5843 5.7996 5.7996 8.0456 8.0456 9.6613 9.6613 10.5785 10.5785 14.4326 14.4326 14.6484 14.6484 15.4369 15.4369 16.5077 16.5078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 1668 PWs) bands (ev): 3.2575 3.2575 3.2906 3.2906 4.6447 4.6447 4.9361 4.9361 5.9358 5.9358 8.7396 8.7396 11.2851 11.2851 12.7106 12.7106 13.1153 13.1153 13.8232 13.8232 14.0297 14.0297 17.4329 17.4329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1258 ( 1668 PWs) bands (ev): 3.2838 3.2838 3.3661 3.3661 4.6977 4.6977 5.0870 5.0870 5.9430 5.9430 8.7471 8.7471 10.7637 10.7637 11.3684 11.3684 13.8692 13.8692 14.6795 14.6795 14.8389 14.8389 16.0349 16.0349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.2516 ( 1670 PWs) bands (ev): 3.3775 3.3775 3.4790 3.4790 4.8182 4.8182 5.4238 5.4238 5.9542 5.9542 8.7962 8.7962 9.9417 9.9417 10.3640 10.3640 14.1980 14.1980 14.3399 14.3399 15.6227 15.6227 16.8241 16.8241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.3773 ( 1672 PWs) bands (ev): 3.4388 3.4388 3.5228 3.5228 4.8850 4.8850 5.6174 5.6174 5.9572 5.9572 8.8967 8.8967 9.4964 9.4964 10.0207 10.0207 13.5379 13.5379 14.6946 14.6946 16.0258 16.0258 17.4972 17.4972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 1668 PWs) bands (ev): 3.1761 3.1761 3.2363 3.2363 4.5441 4.5441 4.8702 4.8702 6.1719 6.1719 9.0871 9.0871 11.9609 11.9609 12.8264 12.8264 13.6198 13.6198 13.6820 13.6820 13.8120 13.8120 16.7122 16.7124 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 0.9027 0.9027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1258 ( 1656 PWs) bands (ev): 3.2317 3.2317 3.3047 3.3047 4.6148 4.6148 5.0352 5.0352 6.1857 6.1857 9.1008 9.1008 10.9837 10.9837 11.5741 11.5741 13.9503 13.9503 14.7874 14.7874 15.1837 15.1837 15.2897 15.2897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2516 ( 1672 PWs) bands (ev): 3.3441 3.3441 3.4476 3.4476 4.7672 4.7672 5.4199 5.4199 6.2169 6.2169 9.1232 9.1232 9.9994 9.9994 10.4609 10.4609 13.0183 13.0183 14.4180 14.4180 17.0386 17.0386 17.3246 17.3246 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3773 ( 1712 PWs) bands (ev): 3.4010 3.4010 3.5230 3.5230 4.8499 4.8499 5.6498 5.6498 6.2346 6.2346 9.1025 9.1025 9.6969 9.6969 10.0470 10.0470 12.1871 12.1871 14.7496 14.7496 17.8598 17.8598 18.8087 18.8087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.9912 ev ! total energy = -109.50756308 Ry Harris-Foulkes estimate = -109.50756308 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.49821239 Ry hartree contribution = 20.01375583 Ry xc contribution = -38.52329214 Ry ewald contribution = -80.49963122 Ry smearing contrib. (-TS) = -0.00018316 Ry convergence has been achieved in 9 iterations Writing output data file ZrHg.save init_run : 0.59s CPU 0.65s WALL ( 1 calls) electrons : 14.24s CPU 14.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.48s CPU 0.50s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.24s CPU 12.79s WALL ( 9 calls) sum_band : 1.75s CPU 1.81s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.02s WALL ( 10 calls) newd : 0.22s CPU 0.23s WALL ( 10 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 1140 calls) cegterg : 11.86s CPU 12.30s WALL ( 540 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.53s WALL ( 540 calls) addusdens : 0.14s CPU 0.14s WALL ( 9 calls) Called by *egterg: h_psi : 6.18s CPU 6.45s WALL ( 2340 calls) s_psi : 0.20s CPU 0.20s WALL ( 2340 calls) g_psi : 0.02s CPU 0.02s WALL ( 1740 calls) cdiaghg : 4.83s CPU 5.06s WALL ( 2280 calls) cegterg:over : 0.37s CPU 0.35s WALL ( 1740 calls) cegterg:upda : 0.28s CPU 0.25s WALL ( 1740 calls) cegterg:last : 0.12s CPU 0.12s WALL ( 600 calls) cdiaghg:chol : 0.32s CPU 0.27s WALL ( 2280 calls) cdiaghg:inve : 0.04s CPU 0.06s WALL ( 2280 calls) cdiaghg:para : 0.36s CPU 0.36s WALL ( 4560 calls) Called by h_psi: h_psi:vloc : 5.59s CPU 5.85s WALL ( 2340 calls) h_psi:vnl : 0.59s CPU 0.59s WALL ( 2340 calls) add_vuspsi : 0.33s CPU 0.31s WALL ( 2340 calls) General routines calbec : 0.37s CPU 0.35s WALL ( 2880 calls) fft : 0.04s CPU 0.05s WALL ( 294 calls) ffts : 0.00s CPU 0.00s WALL ( 76 calls) fftw : 6.00s CPU 6.31s WALL ( 188628 calls) interpolate : 0.01s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 3.40s CPU 3.57s WALL ( 188998 calls) PWSCF : 16.74s CPU 19.24s WALL This run was terminated on: 19:45:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=