Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:33:19 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 74 49 16 1521 824 163 Max 75 50 17 1524 843 166 Sum 2673 1789 609 54795 30061 5931 bravais-lattice index = 14 lattice parameter (alat) = 12.0598 a.u. unit-cell volume = 715.1303 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 12.059763 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.767262 celldm(5)= -0.767262 celldm(6)= 0.534524 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.534524 0.845153 0.000000 ) a(3) = ( -0.767262 -0.422577 0.482429 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.632459 1.036422 ) b(2) = ( 0.000000 1.183218 1.036422 ) b(3) = ( 0.000000 0.000000 2.072843 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Al 3.00 26.98150 Al( 1.00) 4 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 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.2591054), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.5182109), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.7773163), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.0364217), wk = 0.0034722 k( 6) = ( 0.0000000 0.1972029 0.1727370), wk = 0.0069444 k( 7) = ( 0.0000000 0.1972029 0.4318424), wk = 0.0069444 k( 8) = ( 0.0000000 0.1972029 0.6909478), wk = 0.0069444 k( 9) = ( 0.0000000 0.1972029 0.9500532), wk = 0.0069444 k( 10) = ( 0.0000000 0.1972029 -0.8636848), wk = 0.0069444 k( 11) = ( 0.0000000 0.1972029 -0.6045793), wk = 0.0069444 k( 12) = ( 0.0000000 0.1972029 -0.3454739), wk = 0.0069444 k( 13) = ( 0.0000000 0.1972029 -0.0863685), wk = 0.0069444 k( 14) = ( 0.0000000 0.3944059 0.3454739), wk = 0.0069444 k( 15) = ( 0.0000000 0.3944059 0.6045793), wk = 0.0069444 k( 16) = ( 0.0000000 0.3944059 0.8636848), wk = 0.0069444 k( 17) = ( 0.0000000 0.3944059 1.1227902), wk = 0.0069444 k( 18) = ( 0.0000000 0.3944059 -0.6909478), wk = 0.0069444 k( 19) = ( 0.0000000 0.3944059 -0.4318424), wk = 0.0069444 k( 20) = ( 0.0000000 0.3944059 -0.1727370), wk = 0.0069444 k( 21) = ( 0.0000000 0.3944059 0.0863685), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5916088 -0.5182109), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5916088 -0.2591054), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5916088 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1054098 0.1727370), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1054098 0.4318424), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1054098 0.6909478), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1054098 0.9500532), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1054098 -0.8636848), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1054098 -0.6045793), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1054098 -0.3454739), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1054098 -0.0863685), wk = 0.0069444 k( 33) = ( 0.1666667 0.0917932 0.3454739), wk = 0.0069444 k( 34) = ( 0.1666667 0.0917932 0.6045793), wk = 0.0069444 k( 35) = ( 0.1666667 0.0917932 0.8636848), wk = 0.0069444 k( 36) = ( 0.1666667 0.0917932 1.1227902), wk = 0.0069444 k( 37) = ( 0.1666667 0.0917932 -0.6909478), wk = 0.0069444 k( 38) = ( 0.1666667 0.0917932 -0.4318424), wk = 0.0069444 k( 39) = ( 0.1666667 0.0917932 -0.1727370), wk = 0.0069444 k( 40) = ( 0.1666667 0.0917932 0.0863685), wk = 0.0069444 k( 41) = ( 0.1666667 0.2889961 0.5182109), wk = 0.0138889 k( 42) = ( 0.1666667 0.2889961 0.7773163), wk = 0.0138889 k( 43) = ( 0.1666667 0.2889961 1.0364217), wk = 0.0069444 k( 44) = ( 0.1666667 0.2889961 -0.2591054), wk = 0.0138889 k( 45) = ( 0.1666667 0.2889961 -0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.6970185 -0.3454739), wk = 0.0069444 k( 47) = ( 0.1666667 -0.6970185 -0.0863685), wk = 0.0069444 k( 48) = ( 0.1666667 -0.6970185 0.1727370), wk = 0.0069444 k( 49) = ( 0.1666667 -0.6970185 0.4318424), wk = 0.0069444 k( 50) = ( 0.1666667 -0.6970185 -1.3818956), wk = 0.0069444 k( 51) = ( 0.1666667 -0.6970185 -1.1227902), wk = 0.0069444 k( 52) = ( 0.1666667 -0.6970185 -0.8636848), wk = 0.0069444 k( 53) = ( 0.1666667 -0.6970185 -0.6045793), wk = 0.0069444 k( 54) = ( 0.1666667 -0.4998156 -0.1727370), wk = 0.0069444 k( 55) = ( 0.1666667 -0.4998156 0.0863685), wk = 0.0069444 k( 56) = ( 0.1666667 -0.4998156 0.3454739), wk = 0.0069444 k( 57) = ( 0.1666667 -0.4998156 0.6045793), wk = 0.0069444 k( 58) = ( 0.1666667 -0.4998156 -1.2091587), wk = 0.0069444 k( 59) = ( 0.1666667 -0.4998156 -0.9500532), wk = 0.0069444 k( 60) = ( 0.1666667 -0.4998156 -0.6909478), wk = 0.0069444 k( 61) = ( 0.1666667 -0.4998156 -0.4318424), wk = 0.0069444 k( 62) = ( 0.1666667 -0.3026127 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.3026127 0.2591054), wk = 0.0138889 k( 64) = ( 0.1666667 -0.3026127 0.5182109), wk = 0.0138889 k( 65) = ( 0.1666667 -0.3026127 0.7773163), wk = 0.0138889 k( 66) = ( 0.1666667 -0.3026127 -1.0364217), wk = 0.0069444 k( 67) = ( 0.3333333 -0.2108195 0.3454739), wk = 0.0069444 k( 68) = ( 0.3333333 -0.2108195 0.6045793), wk = 0.0069444 k( 69) = ( 0.3333333 -0.2108195 0.8636848), wk = 0.0069444 k( 70) = ( 0.3333333 -0.2108195 1.1227902), wk = 0.0069444 k( 71) = ( 0.3333333 -0.2108195 -0.6909478), wk = 0.0069444 k( 72) = ( 0.3333333 -0.2108195 -0.4318424), wk = 0.0069444 k( 73) = ( 0.3333333 -0.2108195 -0.1727370), wk = 0.0069444 k( 74) = ( 0.3333333 -0.2108195 0.0863685), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0136166 0.5182109), wk = 0.0138889 k( 76) = ( 0.3333333 -0.0136166 0.7773163), wk = 0.0138889 k( 77) = ( 0.3333333 -0.0136166 1.0364217), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0136166 -0.2591054), wk = 0.0138889 k( 79) = ( 0.3333333 -0.0136166 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1835863 0.6909478), wk = 0.0069444 k( 81) = ( 0.3333333 0.1835863 0.9500532), wk = 0.0069444 k( 82) = ( 0.3333333 0.1835863 1.2091587), wk = 0.0069444 k( 83) = ( 0.3333333 0.1835863 1.4682641), wk = 0.0069444 k( 84) = ( 0.3333333 0.1835863 -0.3454739), wk = 0.0069444 k( 85) = ( 0.3333333 0.1835863 -0.0863685), wk = 0.0069444 k( 86) = ( 0.3333333 0.1835863 0.1727370), wk = 0.0069444 k( 87) = ( 0.3333333 0.1835863 0.4318424), wk = 0.0069444 k( 88) = ( 0.3333333 -0.8024283 -0.1727370), wk = 0.0069444 k( 89) = ( 0.3333333 -0.8024283 0.0863685), wk = 0.0069444 k( 90) = ( 0.3333333 -0.8024283 0.3454739), wk = 0.0069444 k( 91) = ( 0.3333333 -0.8024283 0.6045793), wk = 0.0069444 k( 92) = ( 0.3333333 -0.8024283 -1.2091587), wk = 0.0069444 k( 93) = ( 0.3333333 -0.8024283 -0.9500532), wk = 0.0069444 k( 94) = ( 0.3333333 -0.8024283 -0.6909478), wk = 0.0069444 k( 95) = ( 0.3333333 -0.8024283 -0.4318424), wk = 0.0069444 k( 96) = ( 0.3333333 -0.6052254 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.6052254 0.2591054), wk = 0.0138889 k( 98) = ( 0.3333333 -0.6052254 0.5182109), wk = 0.0138889 k( 99) = ( 0.3333333 -0.6052254 0.7773163), wk = 0.0138889 k( 100) = ( 0.3333333 -0.6052254 -1.0364217), wk = 0.0069444 k( 101) = ( 0.3333333 -0.4080224 0.1727370), wk = 0.0069444 k( 102) = ( 0.3333333 -0.4080224 0.4318424), wk = 0.0069444 k( 103) = ( 0.3333333 -0.4080224 0.6909478), wk = 0.0069444 k( 104) = ( 0.3333333 -0.4080224 0.9500532), wk = 0.0069444 k( 105) = ( 0.3333333 -0.4080224 -0.8636848), wk = 0.0069444 k( 106) = ( 0.3333333 -0.4080224 -0.6045793), wk = 0.0069444 k( 107) = ( 0.3333333 -0.4080224 -0.3454739), wk = 0.0069444 k( 108) = ( 0.3333333 -0.4080224 -0.0863685), wk = 0.0069444 k( 109) = ( -0.5000000 0.3162293 -0.5182109), wk = 0.0069444 k( 110) = ( -0.5000000 0.3162293 -0.2591054), wk = 0.0138889 k( 111) = ( -0.5000000 0.3162293 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.5134322 -0.3454739), wk = 0.0069444 k( 113) = ( -0.5000000 0.5134322 -0.0863685), wk = 0.0069444 k( 114) = ( -0.5000000 0.5134322 0.1727370), wk = 0.0069444 k( 115) = ( -0.5000000 0.5134322 0.4318424), wk = 0.0069444 k( 116) = ( -0.5000000 0.5134322 -1.3818956), wk = 0.0069444 k( 117) = ( -0.5000000 0.5134322 -1.1227902), wk = 0.0069444 k( 118) = ( -0.5000000 0.5134322 -0.8636848), wk = 0.0069444 k( 119) = ( -0.5000000 0.5134322 -0.6045793), wk = 0.0069444 k( 120) = ( -0.5000000 0.7106351 -0.1727370), wk = 0.0069444 k( 121) = ( -0.5000000 0.7106351 0.0863685), wk = 0.0069444 k( 122) = ( -0.5000000 0.7106351 0.3454739), wk = 0.0069444 k( 123) = ( -0.5000000 0.7106351 0.6045793), wk = 0.0069444 k( 124) = ( -0.5000000 0.7106351 -1.2091587), wk = 0.0069444 k( 125) = ( -0.5000000 0.7106351 -0.9500532), wk = 0.0069444 k( 126) = ( -0.5000000 0.7106351 -0.6909478), wk = 0.0069444 k( 127) = ( -0.5000000 0.7106351 -0.4318424), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2753795 -1.0364217), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2753795 -0.7773163), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2753795 -0.5182109), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2753795 -0.2591054), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2753795 -2.0728434), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 -0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 54795 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 30061 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 222, 30) NL pseudopotentials 0.29 Mb ( 111, 170) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.01 Mb ( 716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 222, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.16 Mb ( 170, 2, 30) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 21.98609, renormalised to 22.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 6.0 total cpu time spent up to now is 41.1 secs total energy = -95.28669399 Ry Harris-Foulkes estimate = -95.30404571 Ry estimated scf accuracy < 0.05353340 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-04, avg # of iterations = 5.8 total cpu time spent up to now is 57.5 secs total energy = -95.28744389 Ry Harris-Foulkes estimate = -95.30668909 Ry estimated scf accuracy < 0.03534716 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-04, avg # of iterations = 4.0 total cpu time spent up to now is 70.8 secs total energy = -95.29737521 Ry Harris-Foulkes estimate = -95.29953261 Ry estimated scf accuracy < 0.00572855 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 5.2 total cpu time spent up to now is 85.7 secs total energy = -95.29851316 Ry Harris-Foulkes estimate = -95.29863827 Ry estimated scf accuracy < 0.00030203 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 6.7 total cpu time spent up to now is 103.8 secs total energy = -95.29859672 Ry Harris-Foulkes estimate = -95.29860103 Ry estimated scf accuracy < 0.00000897 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-08, avg # of iterations = 4.5 total cpu time spent up to now is 119.3 secs total energy = -95.29860133 Ry Harris-Foulkes estimate = -95.29860153 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 4.3 total cpu time spent up to now is 135.2 secs total energy = -95.29860151 Ry Harris-Foulkes estimate = -95.29860152 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 4.3 total cpu time spent up to now is 149.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -34.7197 -34.7197 -15.9795 -15.9795 -15.6139 -15.6139 -15.5865 -15.5865 -2.7689 -2.7689 1.9614 1.9614 2.5598 2.5598 4.5016 4.5016 4.5078 4.5078 5.6170 5.6170 6.7106 6.7106 6.9444 6.9444 7.1682 7.1682 7.1907 7.1907 9.8082 9.8088 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2591 ( 3733 PWs) bands (ev): -34.7194 -34.7194 -15.9814 -15.9814 -15.6148 -15.6148 -15.5905 -15.5905 -2.5292 -2.5292 1.9532 1.9532 2.7206 2.7206 3.3503 3.3503 4.1072 4.1072 5.6923 5.6923 6.1942 6.1942 7.1946 7.1946 7.8509 7.8509 8.4744 8.4744 9.2842 9.2842 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5182 ( 3773 PWs) bands (ev): -34.7187 -34.7187 -15.9862 -15.9862 -15.6169 -15.6169 -15.5998 -15.5998 -1.8253 -1.8253 1.7836 1.7836 2.2112 2.2112 2.9278 2.9278 3.9549 3.9549 4.8196 4.8196 4.9111 4.9111 7.4636 7.4636 9.2939 9.2939 9.4801 9.4801 9.5853 9.5853 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7773 ( 3780 PWs) bands (ev): -34.7179 -34.7179 -15.9907 -15.9907 -15.6188 -15.6188 -15.6085 -15.6085 -0.7104 -0.7104 1.4890 1.4890 1.5094 1.5094 2.2861 2.2861 4.0481 4.0481 4.2978 4.2978 4.4772 4.4772 6.9591 6.9591 8.1359 8.1359 8.7946 8.7946 9.9348 9.9348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.0364 ( 3776 PWs) bands (ev): -34.7176 -34.7176 -15.9925 -15.9925 -15.6195 -15.6195 -15.6120 -15.6120 0.4333 0.4333 1.1376 1.1376 1.2734 1.2734 1.3585 1.3585 3.7090 3.7090 4.1249 4.1249 5.0010 5.0010 7.1935 7.1935 7.8499 7.8499 7.8939 7.8939 9.8309 9.8310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972 0.1727 ( 3748 PWs) bands (ev): -34.7195 -34.7195 -15.9813 -15.9813 -15.6151 -15.6151 -15.5897 -15.5897 -2.5320 -2.5320 1.5747 1.5747 2.8971 2.8971 3.4023 3.4023 4.6899 4.6899 5.5342 5.5342 6.3366 6.3366 6.9913 6.9913 7.9200 7.9200 8.1084 8.1084 9.7216 9.7216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972 0.4318 ( 3764 PWs) bands (ev): -34.7189 -34.7189 -15.9849 -15.9849 -15.6175 -15.6175 -15.5958 -15.5958 -1.9830 -1.9830 1.1793 1.1793 2.5634 2.5634 3.2812 3.2812 4.2749 4.2749 4.7659 4.7659 5.8515 5.8515 7.8218 7.8218 8.3060 8.3060 9.0964 9.0964 9.4609 9.4609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972 0.6909 ( 3764 PWs) bands (ev): -34.7182 -34.7182 -15.9891 -15.9891 -15.6194 -15.6194 -15.6039 -15.6039 -1.0055 -1.0055 0.5469 0.5469 2.4158 2.4158 2.8507 2.8507 4.1195 4.1195 4.3727 4.3727 4.8040 4.8040 7.3063 7.3063 8.3301 8.3301 9.1504 9.1504 9.7431 9.7432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972 0.9501 ( 3772 PWs) bands (ev): -34.7177 -34.7177 -15.9915 -15.9915 -15.6193 -15.6193 -15.6098 -15.6098 0.1199 0.1199 0.3482 0.3482 1.4833 1.4833 2.5648 2.5648 3.3592 3.3592 4.5971 4.5971 4.9670 4.9670 7.1305 7.1305 7.8277 7.8277 8.5553 8.5553 9.6136 9.6136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972-0.8637 ( 3774 PWs) bands (ev): -34.7178 -34.7178 -15.9910 -15.9910 -15.6195 -15.6195 -15.6084 -15.6084 -0.1842 -0.1842 0.2968 0.2968 1.8617 1.8617 2.6232 2.6232 3.5508 3.5508 4.4934 4.4934 4.8892 4.8892 7.4427 7.4427 7.5647 7.5647 8.7749 8.7749 9.6703 9.6703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972-0.6046 ( 3768 PWs) bands (ev): -34.7184 -34.7184 -15.9878 -15.9878 -15.6190 -15.6190 -15.6012 -15.6012 -1.3741 -1.3741 0.7360 0.7360 2.5341 2.5341 3.0122 3.0122 4.0760 4.0760 4.7427 4.7427 4.8595 4.8595 7.4442 7.4442 8.7157 8.7157 9.1228 9.1229 9.7497 9.7498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972-0.3455 ( 3761 PWs) bands (ev): -34.7191 -34.7191 -15.9835 -15.9835 -15.6167 -15.6167 -15.5933 -15.5933 -2.2166 -2.2166 1.3805 1.3805 2.5939 2.5939 3.3319 3.3319 4.4796 4.4796 4.9239 4.9239 6.3138 6.3138 7.1824 7.1824 8.6707 8.6707 8.9071 8.9071 9.2228 9.2228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1972-0.0864 ( 3749 PWs) bands (ev): -34.7196 -34.7196 -15.9807 -15.9807 -15.6146 -15.6146 -15.5887 -15.5887 -2.6115 -2.6115 1.5904 1.5904 3.0193 3.0193 3.5948 3.5948 4.4792 4.4792 5.8823 5.8823 6.3672 6.3672 6.8996 6.8996 7.5839 7.5839 7.9633 7.9633 9.6508 9.6508 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944 0.3455 ( 3762 PWs) bands (ev): -34.7189 -34.7189 -15.9850 -15.9850 -15.6190 -15.6190 -15.5940 -15.5940 -1.8413 -1.8413 0.6064 0.6064 2.2700 2.2700 3.5238 3.5238 5.1205 5.1205 5.1953 5.1953 6.6305 6.6305 6.7429 6.7429 8.3497 8.3497 8.7916 8.7916 8.8862 8.8862 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944 0.6046 ( 3759 PWs) bands (ev): -34.7185 -34.7185 -15.9875 -15.9875 -15.6210 -15.6210 -15.5979 -15.5979 -1.0284 -1.0284 -0.1966 -0.1966 2.4041 2.4041 3.1450 3.1450 4.8286 4.8286 5.2649 5.2649 5.5139 5.5139 7.5428 7.5428 8.1842 8.1842 8.6699 8.6699 9.1890 9.1890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944 0.8637 ( 3770 PWs) bands (ev): -34.7182 -34.7182 -15.9891 -15.9891 -15.6196 -15.6196 -15.6039 -15.6039 -0.7352 -0.7352 0.1675 0.1675 1.8926 1.8926 3.4575 3.4575 3.6465 3.6465 4.7608 4.7608 5.4824 5.4824 7.3384 7.3384 8.2864 8.2864 8.5629 8.5629 9.5160 9.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944 1.1228 ( 3780 PWs) bands (ev): -34.7181 -34.7181 -15.9894 -15.9894 -15.6189 -15.6189 -15.6054 -15.6054 -0.8018 -0.8018 0.5295 0.5295 1.6923 1.6923 3.1106 3.1106 3.7302 3.7302 4.9025 4.9025 5.3169 5.3169 7.2939 7.2939 8.3881 8.3881 8.4686 8.4686 9.3557 9.3557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944-0.6909 ( 3763 PWs) bands (ev): -34.7184 -34.7184 -15.9882 -15.9882 -15.6209 -15.6209 -15.5998 -15.5998 -0.7094 -0.7094 -0.3652 -0.3652 2.2608 2.2608 3.2964 3.2964 4.5010 4.5010 4.8408 4.8408 5.5875 5.5875 7.4159 7.4159 8.2188 8.2188 8.9886 8.9886 9.3364 9.3365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944-0.4318 ( 3764 PWs) bands (ev): -34.7188 -34.7188 -15.9858 -15.9858 -15.6200 -15.6200 -15.5949 -15.5949 -1.6135 -1.6135 0.3174 0.3174 2.3554 2.3554 3.3026 3.3026 5.1373 5.1373 5.2897 5.2897 6.3353 6.3353 7.0803 7.0803 8.3050 8.3050 8.4163 8.4163 8.8484 8.8484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944-0.1727 ( 3761 PWs) bands (ev): -34.7191 -34.7191 -15.9835 -15.9835 -15.6168 -15.6168 -15.5933 -15.5933 -2.1499 -2.1499 1.0702 1.0702 2.3832 2.3832 3.8191 3.8191 4.4115 4.4115 5.2429 5.2429 6.4850 6.4850 7.0585 7.0585 8.7113 8.7113 8.8852 8.8852 9.1289 9.1289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3944 0.0864 ( 3757 PWs) bands (ev): -34.7192 -34.7192 -15.9831 -15.9831 -15.6160 -15.6160 -15.5933 -15.5933 -2.2278 -2.2278 1.1692 1.1692 2.6477 2.6477 3.6428 3.6428 4.1597 4.1597 5.4393 5.4393 6.2349 6.2349 7.4531 7.4531 8.4887 8.4887 8.8563 8.8563 9.1501 9.1501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5916-0.5182 ( 3750 PWs) bands (ev): -34.7186 -34.7186 -15.9868 -15.9868 -15.6217 -15.6217 -15.5952 -15.5952 -0.8783 -0.8783 -0.6040 -0.6040 2.3749 2.3749 3.0080 3.0080 5.6526 5.6526 6.1154 6.1154 6.3271 6.3271 6.8338 6.8338 7.7436 7.7436 7.9669 7.9669 8.1963 8.1963 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 0.3189 0.3189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5916-0.2591 ( 3763 PWs) bands (ev): -34.7186 -34.7186 -15.9866 -15.9866 -15.6198 -15.6198 -15.5972 -15.5972 -1.4153 -1.4153 0.2644 0.2644 2.0506 2.0506 3.6612 3.6612 4.3608 4.3608 5.7335 5.7335 5.8264 5.8264 7.4258 7.4258 8.1352 8.1352 8.4860 8.4860 9.3012 9.3013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5916 0.0000 ( 3764 PWs) bands (ev): -34.7186 -34.7186 -15.9863 -15.9863 -15.6173 -15.6173 -15.5997 -15.5997 -1.6388 -1.6388 0.9253 0.9253 2.1180 2.1180 3.0854 3.0854 4.3381 4.3381 5.2564 5.2564 5.6261 5.6261 7.8262 7.8262 8.2691 8.2691 8.8509 8.8509 9.5244 9.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054 0.1727 ( 3748 PWs) bands (ev): -34.7195 -34.7195 -15.9813 -15.9813 -15.6151 -15.6151 -15.5897 -15.5897 -2.5320 -2.5320 1.5747 1.5747 2.8971 2.8971 3.4023 3.4023 4.6899 4.6899 5.5342 5.5342 6.3366 6.3366 6.9913 6.9913 7.9200 7.9200 8.1084 8.1084 9.7216 9.7216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054 0.4318 ( 3764 PWs) bands (ev): -34.7189 -34.7189 -15.9849 -15.9849 -15.6175 -15.6175 -15.5958 -15.5958 -1.9830 -1.9830 1.1793 1.1793 2.5634 2.5634 3.2812 3.2812 4.2749 4.2749 4.7659 4.7659 5.8515 5.8515 7.8218 7.8218 8.3060 8.3060 9.0964 9.0964 9.4609 9.4609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054 0.6909 ( 3764 PWs) bands (ev): -34.7182 -34.7182 -15.9891 -15.9891 -15.6194 -15.6194 -15.6039 -15.6039 -1.0055 -1.0055 0.5469 0.5469 2.4158 2.4158 2.8507 2.8507 4.1195 4.1195 4.3727 4.3727 4.8040 4.8040 7.3063 7.3063 8.3302 8.3302 9.1504 9.1504 9.7431 9.7432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054 0.9501 ( 3772 PWs) bands (ev): -34.7177 -34.7177 -15.9915 -15.9915 -15.6193 -15.6193 -15.6098 -15.6098 0.1199 0.1199 0.3482 0.3482 1.4833 1.4833 2.5648 2.5648 3.3592 3.3592 4.5971 4.5971 4.9670 4.9670 7.1305 7.1305 7.8277 7.8277 8.5553 8.5553 9.6136 9.6136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054-0.8637 ( 3774 PWs) bands (ev): -34.7178 -34.7178 -15.9910 -15.9910 -15.6195 -15.6195 -15.6084 -15.6084 -0.1842 -0.1842 0.2968 0.2968 1.8617 1.8617 2.6232 2.6232 3.5508 3.5508 4.4934 4.4934 4.8892 4.8892 7.4427 7.4427 7.5647 7.5647 8.7749 8.7749 9.6703 9.6703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054-0.6046 ( 3768 PWs) bands (ev): -34.7184 -34.7184 -15.9878 -15.9878 -15.6190 -15.6190 -15.6012 -15.6012 -1.3741 -1.3741 0.7360 0.7360 2.5341 2.5341 3.0122 3.0122 4.0760 4.0760 4.7427 4.7427 4.8595 4.8595 7.4442 7.4442 8.7157 8.7157 9.1228 9.1228 9.7498 9.7498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054-0.3455 ( 3761 PWs) bands (ev): -34.7191 -34.7191 -15.9835 -15.9835 -15.6167 -15.6167 -15.5933 -15.5933 -2.2166 -2.2166 1.3805 1.3805 2.5939 2.5939 3.3319 3.3319 4.4796 4.4796 4.9239 4.9239 6.3138 6.3138 7.1824 7.1824 8.6707 8.6707 8.9071 8.9071 9.2228 9.2229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1054-0.0864 ( 3749 PWs) bands (ev): -34.7196 -34.7196 -15.9807 -15.9807 -15.6146 -15.6146 -15.5887 -15.5887 -2.6115 -2.6115 1.5904 1.5904 3.0193 3.0193 3.5948 3.5948 4.4792 4.4792 5.8823 5.8823 6.3672 6.3672 6.8996 6.8996 7.5839 7.5839 7.9633 7.9633 9.6508 9.6508 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918 0.3455 ( 3751 PWs) bands (ev): -34.7192 -34.7192 -15.9830 -15.9830 -15.6157 -15.6157 -15.5933 -15.5933 -2.2539 -2.2539 1.1961 1.1961 2.8692 2.8692 3.3961 3.3961 4.1288 4.1288 5.5794 5.5794 6.0774 6.0774 7.7673 7.7673 8.1737 8.1737 8.8255 8.8255 9.2349 9.2349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918 0.6046 ( 3769 PWs) bands (ev): -34.7184 -34.7184 -15.9879 -15.9879 -15.6177 -15.6177 -15.6030 -15.6030 -1.4093 -1.4093 1.2696 1.2696 1.8806 1.8806 3.1411 3.1411 3.7969 3.7969 4.8057 4.8057 5.0179 5.0179 7.4309 7.4309 8.3518 8.3518 9.4358 9.4358 9.4765 9.4765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918 0.8637 ( 3795 PWs) bands (ev): -34.7177 -34.7177 -15.9917 -15.9917 -15.6192 -15.6192 -15.6104 -15.6104 -0.1938 -0.1938 1.1185 1.1185 1.3395 1.3395 2.1229 2.1229 3.8131 3.8131 4.3853 4.3853 4.5821 4.5821 7.0026 7.0026 7.8481 7.8481 9.1635 9.1635 9.3198 9.3198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918 1.1228 ( 3790 PWs) bands (ev): -34.7176 -34.7176 -15.9924 -15.9924 -15.6195 -15.6195 -15.6116 -15.6116 0.2252 0.2252 1.1050 1.1050 1.2619 1.2619 1.6334 1.6334 3.8327 3.8327 4.3252 4.3252 4.6716 4.6716 6.6687 6.6687 8.1535 8.1535 8.9821 8.9821 9.2952 9.2952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918-0.6909 ( 3782 PWs) bands (ev): -34.7181 -34.7181 -15.9894 -15.9894 -15.6183 -15.6183 -15.6060 -15.6060 -1.0374 -1.0374 1.2244 1.2244 1.6493 1.6493 2.9876 2.9876 3.6864 3.6864 4.6255 4.6255 4.7640 4.7640 7.4131 7.4131 7.9110 7.9110 9.4071 9.4071 9.4264 9.4264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918-0.4318 ( 3753 PWs) bands (ev): -34.7189 -34.7189 -15.9845 -15.9845 -15.6164 -15.6164 -15.5964 -15.5964 -2.0203 -2.0203 1.2549 1.2549 2.4920 2.4920 3.2580 3.2580 4.0819 4.0819 5.2846 5.2846 5.6834 5.6834 8.0966 8.0966 8.5092 8.5092 8.6867 8.6867 9.4981 9.4981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918-0.1727 ( 3756 PWs) bands (ev): -34.7196 -34.7196 -15.9806 -15.9806 -15.6147 -15.6147 -15.5884 -15.5884 -2.5688 -2.5688 1.0633 1.0633 3.6703 3.6703 3.7462 3.7462 4.2737 4.2737 6.0842 6.0842 6.5809 6.5809 6.8770 6.8770 7.2574 7.2574 8.2392 8.2392 9.5966 9.5967 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 0.0192 0.0192 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0918 0.0864 ( 3755 PWs) bands (ev): -34.7197 -34.7197 -15.9800 -15.9800 -15.6144 -15.6144 -15.5871 -15.5871 -2.6481 -2.6481 1.0211 1.0211 3.7165 3.7165 4.2061 4.2061 4.4140 4.4140 5.6736 5.6736 6.8114 6.8114 6.8766 6.8766 7.2137 7.2137 7.7349 7.7349 9.6491 9.6491 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 0.7082 0.7082 0.0198 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2890 0.5182 ( 3773 PWs) bands (ev): -34.7186 -34.7186 -15.9865 -15.9865 -15.6186 -15.6186 -15.5985 -15.5985 -1.5389 -1.5389 0.5930 0.5930 2.0061 2.0061 3.7605 3.7605 3.9870 3.9870 5.5299 5.5299 5.7148 5.7148 7.6661 7.6661 8.1424 8.1424 8.8768 8.8768 9.1845 9.1845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2890 0.7773 ( 3772 PWs) bands (ev): -34.7180 -34.7180 -15.9902 -15.9902 -15.6197 -15.6197 -15.6063 -15.6063 -0.4610 -0.4610 0.1972 0.1972 2.0748 2.0748 2.9253 2.9253 3.6903 3.6903 4.2552 4.2552 5.2257 5.2257 7.2737 7.2737 8.2425 8.2425 8.5883 8.5883 9.4712 9.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2890 1.0364 ( 3790 PWs) bands (ev): -34.7177 -34.7177 -15.9917 -15.9917 -15.6193 -15.6193 -15.6104 -15.6104 -0.1024 -0.1024 0.9120 0.9120 1.3048 1.3048 2.2913 2.2913 3.6506 3.6506 4.5893 4.5893 4.5970 4.5970 6.7906 6.7906 8.3927 8.3927 8.8325 8.8325 9.2463 9.2463 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 0.9180 0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2890-0.2591 ( 3767 PWs) bands (ev): -34.7193 -34.7193 -15.9825 -15.9825 -15.6162 -15.6162 -15.5913 -15.5913 -2.2289 -2.2289 0.6778 0.6778 2.5170 2.5170 4.4392 4.4392 4.6198 4.6198 5.8308 5.8308 6.3631 6.3631 7.1375 7.1375 8.3015 8.3015 8.9629 8.9629 9.1388 9.1389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2890-0.0000 ( 3758 PWs) bands (ev): -34.7196 -34.7196 -15.9808 -15.9808 -15.6150 -15.6150 -15.5884 -15.5884 -2.4629 -2.4629 0.5797 0.5797 3.6935 3.6935 3.9936 3.9936 4.6187 4.6187 6.0548 6.0548 6.7565 6.7565 7.0684 7.0684 7.1971 7.1971 8.5304 8.5304 9.4371 9.4371 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 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6970-0.3455 ( 3763 PWs) bands (ev): -34.7184 -34.7184 -15.9882 -15.9882 -15.6209 -15.6209 -15.5998 -15.5998 -0.7094 -0.7094 -0.3652 -0.3652 2.2604 2.2604 3.2967 3.2967 4.5011 4.5011 4.8408 4.8408 5.5879 5.5879 7.4150 7.4150 8.2183 8.2183 8.9879 8.9879 9.3369 9.3369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6970-0.0864 ( 3773 PWs) bands (ev): -34.7181 -34.7181 -15.9893 -15.9893 -15.6188 -15.6188 -15.6053 -15.6053 -1.0139 -1.0139 0.8994 0.8994 1.9498 1.9498 2.9994 2.9994 3.7129 3.7129 4.5279 4.5279 4.9108 4.9108 7.4499 7.4499 7.9248 7.9248 9.2726 9.2726 9.5231 9.5231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6970 0.1727 ( 3773 PWs) bands (ev): -34.7182 -34.7182 -15.9891 -15.9891 -15.6195 -15.6195 -15.6038 -15.6038 -0.9444 -0.9444 0.4424 0.4424 2.2802 2.2802 3.0324 3.0324 3.8529 3.8529 4.4650 4.4650 5.1255 5.1255 7.5109 7.5109 7.9991 7.9991 9.1140 9.1140 9.5717 9.5717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6970 0.4318 ( 3767 PWs) bands (ev): -34.7185 -34.7185 -15.9875 -15.9875 -15.6211 -15.6211 -15.5979 -15.5979 -0.8346 -0.8346 -0.4084 -0.4084 2.0621 2.0621 3.5194 3.5194 4.6899 4.6899 5.4536 5.4536 5.8272 5.8272 7.2862 7.2862 8.1772 8.1772 8.6198 8.6198 9.1020 9.1020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6970-1.3819 ( 3767 PWs) bands (ev): -34.7189 -34.7189 -15.9851 -15.9851 -15.6193 -15.6193 -15.5941 -15.5941 -1.6263 -1.6263 0.2131 0.2131 1.6983 1.6983 4.3586 4.3586 5.0735 5.0735 6.1767 6.1767 6.5348 6.5348 7.1615 7.1615 7.5993 7.5993 8.4569 8.4569 8.6463 8.6463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6970-1.1228 ( 3769 PWs) bands (ev): -34.7192 -34.7192 -15.9834 -15.9834 -15.6165 -15.6165 -15.5933 -15.5933 -2.0054 -2.0054 0.3856 0.3856 2.4856 2.4856 3.6796 3.6796 5.1766 5.1766 6.1120 6.1120 6.8651 6.8651 7.1780 7.1780 8.1868 8.1868 8.5381 8.5381 8.7479 8.7480 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 0.0450 0.0450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6970-0.8637 ( 3774 PWs) bands (ev): -34.7191 -34.7191 -15.9838 -15.9838 -15.6172 -15.6172 -15.5934 -15.5934 -1.9292 -1.9292 0.3802 0.3802 2.1036 2.1036 4.2203 4.2203 4.9548 4.9548 6.1395 6.1395 6.7871 6.7871 7.0401 7.0401 8.2074 8.2074 8.5304 8.5304 8.8613 8.8613 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 0.9354 0.9354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6970-0.6046 ( 3758 PWs) bands (ev): -34.7188 -34.7188 -15.9859 -15.9859 -15.6202 -15.6202 -15.5949 -15.5949 -1.4019 -1.4019 0.0172 0.0172 1.7294 1.7294 4.0579 4.0579 5.0606 5.0606 6.1668 6.1668 6.6902 6.6902 6.9129 6.9129 7.5407 7.5407 8.2999 8.2999 8.6521 8.6521 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 0.9999 0.9999 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4998-0.1727 ( 3766 PWs) bands (ev): -34.7186 -34.7186 -15.9863 -15.9863 -15.6184 -15.6184 -15.5984 -15.5984 -1.7013 -1.7013 0.9531 0.9531 2.5664 2.5664 3.1693 3.1693 4.1234 4.1234 4.7223 4.7223 5.3600 5.3600 7.7764 7.7764 8.4924 8.4924 9.1392 9.1393 9.6277 9.6277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4998 0.0864 ( 3766 PWs) bands (ev): -34.7186 -34.7186 -15.9862 -15.9862 -15.6175 -15.6175 -15.5993 -15.5993 -1.7774 -1.7774 1.3695 1.3695 2.3775 2.3775 3.1022 3.1022 3.9386 3.9386 4.7824 4.7824 5.1734 5.1734 7.5879 7.5879 8.9007 8.9007 9.2251 9.2251 9.7135 9.7136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4998 0.3455 ( 3768 PWs) bands (ev): -34.7186 -34.7186 -15.9867 -15.9867 -15.6207 -15.6207 -15.5962 -15.5962 -1.4020 -1.4020 0.1397 0.1397 2.4732 2.4732 3.2920 3.2920 4.7577 4.7577 5.1929 5.1929 5.7067 5.7067 7.7550 7.7550 8.1722 8.1722 8.6026 8.6026 9.0307 9.0307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4998 0.6046 ( 3763 PWs) bands (ev): -34.7186 -34.7186 -15.9869 -15.9869 -15.6216 -15.6216 -15.5955 -15.5955 -0.8272 -0.8272 -0.6000 -0.6000 1.8154 1.8154 3.9461 3.9461 5.3484 5.3484 5.4278 5.4278 6.3295 6.3295 7.4207 7.4207 7.7597 7.7597 8.2863 8.2863 8.4820 8.4820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4998-1.2092 ( 3770 PWs) bands (ev): -34.7186 -34.7186 -15.9866 -15.9866 -15.6188 -15.6188 -15.5984 -15.5984 -1.3221 -1.3221 0.2146 0.2146 1.6740 1.6740 3.6420 3.6420 4.8570 4.8570 5.9077 5.9077 5.9616 5.9616 7.4514 7.4514 8.1787 8.1787 8.3700 8.3700 8.6522 8.6522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4998-0.9501 ( 3769 PWs) bands (ev): -34.7186 -34.7186 -15.9865 -15.9865 -15.6179 -15.6179 -15.5994 -15.5994 -1.3961 -1.3961 0.3464 0.3464 1.8802 1.8802 3.1188 3.1188 5.1354 5.1354 5.8348 5.8348 5.9379 5.9379 7.4405 7.4405 8.1368 8.1368 8.2331 8.2332 9.0324 9.0324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4998-0.6909 ( 3759 PWs) bands (ev): -34.7186 -34.7186 -15.9868 -15.9868 -15.6209 -15.6209 -15.5962 -15.5962 -1.0296 -1.0296 -0.3095 -0.3095 1.6648 1.6648 4.2364 4.2364 4.8424 4.8424 5.6290 5.6290 6.2211 6.2211 7.5035 7.5035 7.8383 7.8383 8.4406 8.4406 8.7545 8.7545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4998-0.4318 ( 3764 PWs) bands (ev): -34.7186 -34.7186 -15.9868 -15.9868 -15.6215 -15.6215 -15.5955 -15.5955 -1.1842 -1.1842 -0.2144 -0.2144 2.2548 2.2548 3.4619 3.4619 4.9542 4.9542 5.6425 5.6425 5.9168 5.9168 7.4999 7.4999 7.9474 7.9474 8.4078 8.4078 8.7565 8.7565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026 0.0000 ( 3767 PWs) bands (ev): -34.7192 -34.7192 -15.9829 -15.9829 -15.6156 -15.6156 -15.5933 -15.5933 -2.3445 -2.3445 1.9240 1.9240 2.8184 2.8184 2.9281 2.9281 3.9746 3.9746 5.3655 5.3655 5.7269 5.7269 7.9480 7.9480 8.3688 8.3688 8.7008 8.7008 8.9979 8.9979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026 0.2591 ( 3777 PWs) bands (ev): -34.7190 -34.7190 -15.9841 -15.9841 -15.6178 -15.6178 -15.5935 -15.5935 -2.1093 -2.1093 1.1595 1.1595 2.8312 2.8312 3.0551 3.0551 4.5310 4.5310 4.9606 4.9606 6.4249 6.4249 6.9504 6.9504 8.4446 8.4446 9.1103 9.1103 9.6649 9.6650 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026 0.5182 ( 3766 PWs) bands (ev): -34.7186 -34.7186 -15.9867 -15.9867 -15.6207 -15.6207 -15.5962 -15.5962 -1.4232 -1.4232 0.1773 0.1773 2.4349 2.4349 3.4902 3.4902 4.4836 4.4836 5.2246 5.2246 5.6447 5.6447 7.8167 7.8167 8.1856 8.1857 8.7552 8.7552 9.0786 9.0786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026 0.7773 ( 3773 PWs) bands (ev): -34.7183 -34.7183 -15.9888 -15.9888 -15.6204 -15.6204 -15.6019 -15.6019 -0.4584 -0.4584 -0.3756 -0.3756 1.8489 1.8489 3.8784 3.8784 3.9510 3.9510 5.0200 5.0200 5.0391 5.0391 7.7309 7.7309 8.1344 8.1345 8.4947 8.4947 9.6631 9.6631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3026-1.0364 ( 3758 PWs) bands (ev): -34.7181 -34.7181 -15.9895 -15.9895 -15.6186 -15.6186 -15.6059 -15.6059 -0.6744 -0.6744 0.4551 0.4551 1.5382 1.5382 2.8156 2.8156 4.0140 4.0140 5.2415 5.2415 5.3840 5.3840 7.2259 7.2259 7.9586 7.9586 8.3216 8.3216 10.1803 10.1803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2108 0.3455 ( 3762 PWs) bands (ev): -34.7189 -34.7189 -15.9850 -15.9850 -15.6190 -15.6190 -15.5940 -15.5940 -1.8413 -1.8413 0.6064 0.6064 2.2700 2.2700 3.5238 3.5238 5.1205 5.1205 5.1953 5.1953 6.6305 6.6305 6.7429 6.7429 8.3497 8.3497 8.7916 8.7916 8.8862 8.8862 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 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2108 0.6046 ( 3759 PWs) bands (ev): -34.7185 -34.7185 -15.9875 -15.9875 -15.6210 -15.6210 -15.5979 -15.5979 -1.0284 -1.0284 -0.1966 -0.1966 2.4041 2.4041 3.1450 3.1450 4.8286 4.8286 5.2649 5.2649 5.5139 5.5139 7.5428 7.5428 8.1842 8.1842 8.6699 8.6699 9.1890 9.1890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2108 0.8637 ( 3770 PWs) bands (ev): -34.7182 -34.7182 -15.9891 -15.9891 -15.6196 -15.6196 -15.6039 -15.6039 -0.7352 -0.7352 0.1675 0.1675 1.8926 1.8926 3.4575 3.4575 3.6465 3.6465 4.7608 4.7608 5.4824 5.4824 7.3384 7.3384 8.2864 8.2864 8.5629 8.5629 9.5160 9.5160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2108 1.1228 ( 3780 PWs) bands (ev): -34.7181 -34.7181 -15.9894 -15.9894 -15.6189 -15.6189 -15.6054 -15.6054 -0.8018 -0.8018 0.5295 0.5295 1.6923 1.6923 3.1106 3.1106 3.7302 3.7302 4.9025 4.9025 5.3169 5.3169 7.2939 7.2939 8.3881 8.3881 8.4686 8.4686 9.3557 9.3557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2108-0.6909 ( 3763 PWs) bands (ev): -34.7184 -34.7184 -15.9882 -15.9882 -15.6209 -15.6209 -15.5998 -15.5998 -0.7094 -0.7094 -0.3652 -0.3652 2.2608 2.2608 3.2964 3.2964 4.5010 4.5010 4.8408 4.8408 5.5875 5.5875 7.4159 7.4159 8.2188 8.2188 8.9886 8.9886 9.3364 9.3364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2108-0.4318 ( 3764 PWs) bands (ev): -34.7188 -34.7188 -15.9858 -15.9858 -15.6200 -15.6200 -15.5949 -15.5949 -1.6135 -1.6135 0.3174 0.3174 2.3554 2.3554 3.3026 3.3026 5.1373 5.1373 5.2897 5.2897 6.3353 6.3353 7.0803 7.0803 8.3050 8.3050 8.4163 8.4163 8.8484 8.8484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2108-0.1727 ( 3761 PWs) bands (ev): -34.7191 -34.7191 -15.9835 -15.9835 -15.6168 -15.6168 -15.5933 -15.5933 -2.1499 -2.1499 1.0702 1.0702 2.3832 2.3832 3.8191 3.8191 4.4115 4.4115 5.2429 5.2429 6.4850 6.4850 7.0585 7.0585 8.7113 8.7113 8.8852 8.8852 9.1289 9.1289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2108 0.0864 ( 3757 PWs) bands (ev): -34.7192 -34.7192 -15.9831 -15.9831 -15.6160 -15.6160 -15.5933 -15.5933 -2.2278 -2.2278 1.1692 1.1692 2.6477 2.6477 3.6428 3.6428 4.1597 4.1597 5.4393 5.4393 6.2349 6.2349 7.4531 7.4531 8.4887 8.4887 8.8563 8.8563 9.1501 9.1501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0136 0.5182 ( 3773 PWs) bands (ev): -34.7186 -34.7186 -15.9865 -15.9865 -15.6186 -15.6186 -15.5985 -15.5985 -1.5389 -1.5389 0.5930 0.5930 2.0061 2.0061 3.7605 3.7605 3.9870 3.9870 5.5299 5.5299 5.7148 5.7148 7.6661 7.6661 8.1424 8.1424 8.8768 8.8768 9.1845 9.1845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0136 0.7773 ( 3772 PWs) bands (ev): -34.7180 -34.7180 -15.9902 -15.9902 -15.6197 -15.6197 -15.6063 -15.6063 -0.4610 -0.4610 0.1972 0.1972 2.0748 2.0748 2.9253 2.9253 3.6903 3.6903 4.2552 4.2552 5.2257 5.2257 7.2737 7.2737 8.2425 8.2425 8.5883 8.5883 9.4712 9.4712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0136 1.0364 ( 3790 PWs) bands (ev): -34.7177 -34.7177 -15.9917 -15.9917 -15.6193 -15.6193 -15.6104 -15.6104 -0.1024 -0.1024 0.9120 0.9120 1.3048 1.3048 2.2913 2.2913 3.6506 3.6506 4.5893 4.5893 4.5970 4.5970 6.7906 6.7906 8.3927 8.3927 8.8325 8.8325 9.2463 9.2463 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 0.9180 0.9180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0136-0.2591 ( 3767 PWs) bands (ev): -34.7193 -34.7193 -15.9825 -15.9825 -15.6162 -15.6162 -15.5913 -15.5913 -2.2289 -2.2289 0.6778 0.6778 2.5170 2.5170 4.4392 4.4392 4.6198 4.6198 5.8308 5.8308 6.3631 6.3631 7.1375 7.1375 8.3015 8.3015 8.9629 8.9629 9.1390 9.1392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0136-0.0000 ( 3758 PWs) bands (ev): -34.7196 -34.7196 -15.9808 -15.9808 -15.6150 -15.6150 -15.5884 -15.5884 -2.4629 -2.4629 0.5797 0.5797 3.6935 3.6935 3.9936 3.9936 4.6187 4.6187 6.0548 6.0548 6.7565 6.7565 7.0684 7.0684 7.1971 7.1971 8.5304 8.5304 9.4371 9.4371 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 0.9928 0.9928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836 0.6909 ( 3789 PWs) bands (ev): -34.7181 -34.7181 -15.9895 -15.9895 -15.6185 -15.6185 -15.6060 -15.6060 -0.8246 -0.8246 0.7112 0.7112 1.5718 1.5718 2.9865 2.9865 3.7557 3.7557 5.0820 5.0820 5.1336 5.1336 7.2702 7.2702 8.4420 8.4420 8.4531 8.4531 9.2753 9.2753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836 0.9501 ( 3792 PWs) bands (ev): -34.7176 -34.7176 -15.9924 -15.9924 -15.6195 -15.6195 -15.6115 -15.6115 0.3579 0.3579 0.8545 0.8545 1.1928 1.1928 1.8335 1.8335 3.6953 3.6953 4.4237 4.4237 4.7507 4.7507 6.6077 6.6077 8.3359 8.3359 8.8664 8.8664 9.2095 9.2095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836 1.2092 ( 3784 PWs) bands (ev): -34.7177 -34.7177 -15.9917 -15.9917 -15.6193 -15.6193 -15.6103 -15.6103 0.0149 0.0149 0.7200 0.7200 1.2687 1.2687 2.4385 2.4385 3.4511 3.4511 4.6326 4.6326 4.8172 4.8172 6.7942 6.7942 8.3595 8.3595 8.8567 8.8567 9.0574 9.0574 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 0.8959 0.8959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836 1.4683 ( 3773 PWs) bands (ev): -34.7184 -34.7184 -15.9880 -15.9880 -15.6180 -15.6180 -15.6030 -15.6030 -1.1960 -1.1960 0.6823 0.6823 1.7983 1.7983 2.9119 2.9119 4.3416 4.3416 5.2795 5.2795 5.4551 5.4551 7.4731 7.4731 8.2779 8.2779 8.4987 8.4987 9.5212 9.5212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836-0.3455 ( 3769 PWs) bands (ev): -34.7192 -34.7192 -15.9832 -15.9832 -15.6162 -15.6162 -15.5934 -15.5934 -2.0309 -2.0309 0.3839 0.3839 2.7692 2.7692 3.3429 3.3429 5.2649 5.2649 6.1042 6.1042 6.7892 6.7892 7.4712 7.4712 7.9097 7.9097 8.5338 8.5338 8.9402 8.9402 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 0.9257 0.9257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836-0.0864 ( 3766 PWs) bands (ev): -34.7197 -34.7197 -15.9803 -15.9803 -15.6149 -15.6149 -15.5871 -15.5871 -2.4165 -2.4165 0.1237 0.1237 4.1174 4.1174 4.2991 4.2991 5.2810 5.2810 5.4362 5.4362 6.6110 6.6110 7.3714 7.3714 7.6063 7.6063 8.4195 8.4195 9.4511 9.4512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836 0.1727 ( 3770 PWs) bands (ev): -34.7196 -34.7196 -15.9810 -15.9810 -15.6152 -15.6152 -15.5885 -15.5885 -2.3391 -2.3391 0.1811 0.1811 3.6413 3.6413 3.9911 3.9911 5.3141 5.3141 6.0063 6.0063 6.9866 6.9866 7.0170 7.0170 7.4405 7.4405 8.8456 8.8456 9.1051 9.1051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1836 0.4318 ( 3769 PWs) bands (ev): -34.7189 -34.7189 -15.9848 -15.9848 -15.6168 -15.6168 -15.5965 -15.5965 -1.8013 -1.8013 0.5041 0.5041 2.3980 2.3980 3.0998 3.0998 5.1139 5.1139 5.7970 5.7970 6.3336 6.3336 7.8958 7.8958 8.0953 8.0953 8.2437 8.2437 9.1270 9.1270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8024-0.1727 ( 3774 PWs) bands (ev): -34.7178 -34.7178 -15.9910 -15.9910 -15.6196 -15.6196 -15.6084 -15.6084 -0.1841 -0.1841 0.2969 0.2969 1.8607 1.8607 2.6235 2.6235 3.5516 3.5516 4.4940 4.4940 4.8885 4.8885 7.4433 7.4433 7.5629 7.5629 8.7741 8.7742 9.6729 9.6729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8024 0.0864 ( 3785 PWs) bands (ev): -34.7177 -34.7177 -15.9916 -15.9916 -15.6194 -15.6194 -15.6098 -15.6098 -0.2330 -0.2330 0.7982 0.7982 1.8023 1.8023 2.0714 2.0714 3.7441 3.7441 4.3436 4.3436 4.7193 4.7193 7.3022 7.3022 7.5390 7.5390 8.7869 8.7869 9.7082 9.7082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8024 0.3455 ( 3776 PWs) bands (ev): -34.7182 -34.7182 -15.9892 -15.9892 -15.6196 -15.6196 -15.6039 -15.6039 -0.6273 -0.6273 0.0509 0.0509 1.7528 1.7528 3.3815 3.3815 3.8952 3.8952 4.9425 4.9425 5.3689 5.3689 7.4944 7.4944 7.9621 7.9621 8.5521 8.5521 9.7482 9.7483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8024 0.6046 ( 3765 PWs) bands (ev): -34.7189 -34.7189 -15.9852 -15.9852 -15.6181 -15.6181 -15.5958 -15.5958 -1.5986 -1.5986 0.2083 0.2083 1.7878 1.7878 3.8910 3.8910 5.1949 5.1949 6.1578 6.1578 6.6495 6.6495 7.2542 7.2542 7.9991 7.9991 8.3061 8.3061 8.5281 8.5281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8024-1.2092 ( 3776 PWs) bands (ev): -34.7195 -34.7195 -15.9818 -15.9818 -15.6160 -15.6160 -15.5898 -15.5898 -2.1298 -2.1298 -0.0215 -0.0215 2.7861 2.7861 4.5837 4.5837 5.6777 5.6777 6.0189 6.0189 6.7150 6.7150 7.7159 7.7159 7.8626 7.8626 8.4589 8.4589 9.1641 9.1642 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8024-0.9501 ( 3783 PWs) bands (ev): -34.7196 -34.7196 -15.9813 -15.9813 -15.6156 -15.6156 -15.5889 -15.5889 -2.2060 -2.2060 -0.0743 -0.0743 3.2466 3.2466 4.3037 4.3037 5.7806 5.7806 6.0383 6.0383 6.9670 6.9670 7.2460 7.2460 7.7565 7.7565 8.6588 8.6588 9.1341 9.1341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8024-0.6909 ( 3769 PWs) bands (ev): -34.7191 -34.7191 -15.9838 -15.9838 -15.6173 -15.6173 -15.5934 -15.5934 -1.8258 -1.8258 0.1436 0.1436 2.0295 2.0295 4.1830 4.1830 5.4940 5.4940 6.3401 6.3401 6.7483 6.7483 7.3079 7.3079 7.9821 7.9821 8.4104 8.4104 8.6019 8.6020 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8024-0.4318 ( 3767 PWs) bands (ev): -34.7184 -34.7184 -15.9879 -15.9879 -15.6193 -15.6193 -15.6012 -15.6012 -0.9972 -0.9972 0.1519 0.1519 1.6801 1.6801 3.4647 3.4647 4.4417 4.4417 5.3572 5.3572 5.6406 5.6406 7.4879 7.4879 8.1597 8.1597 8.3728 8.3728 9.3437 9.3437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6052 0.0000 ( 3758 PWs) bands (ev): -34.7181 -34.7181 -15.9893 -15.9893 -15.6183 -15.6183 -15.6059 -15.6059 -1.1216 -1.1216 1.5792 1.5792 1.6938 1.6938 2.6294 2.6294 4.2500 4.2500 4.2910 4.2910 4.4354 4.4354 6.8984 6.8984 8.6685 8.6685 9.0312 9.0313 10.0111 10.0111 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 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6052 0.2591 ( 3766 PWs) bands (ev): -34.7183 -34.7183 -15.9887 -15.9887 -15.6203 -15.6203 -15.6019 -15.6019 -0.9099 -0.9099 0.1255 0.1255 2.2577 2.2577 3.3568 3.3568 4.3573 4.3573 4.6279 4.6279 4.6709 4.6709 7.4902 7.4902 8.6328 8.6328 8.8398 8.8398 9.4598 9.4598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6052 0.5182 ( 3758 PWs) bands (ev): -34.7186 -34.7186 -15.9868 -15.9868 -15.6209 -15.6209 -15.5962 -15.5962 -0.9844 -0.9844 -0.3522 -0.3522 1.5923 1.5923 4.5309 4.5309 4.8278 4.8278 5.3239 5.3239 6.2575 6.2575 7.5525 7.5525 8.1601 8.1601 8.4931 8.4931 8.5909 8.5909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6052 0.7773 ( 3767 PWs) bands (ev): -34.7190 -34.7190 -15.9845 -15.9845 -15.6184 -15.6184 -15.5936 -15.5936 -1.6579 -1.6579 0.0529 0.0529 1.6782 1.6782 4.6996 4.6996 5.5185 5.5185 5.9582 5.9582 6.6060 6.6060 7.5790 7.5790 8.0797 8.0797 8.3733 8.3734 8.6202 8.6202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6052-1.0364 ( 3786 PWs) bands (ev): -34.7192 -34.7192 -15.9834 -15.9834 -15.6165 -15.6165 -15.5934 -15.5934 -1.8833 -1.8833 0.0318 0.0318 2.7264 2.7264 3.2576 3.2576 6.2838 6.2838 6.5076 6.5076 6.9316 6.9316 7.2493 7.2493 7.8457 7.8457 7.8680 7.8680 8.8519 8.8520 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4080 0.1727 ( 3766 PWs) bands (ev): -34.7186 -34.7186 -15.9863 -15.9863 -15.6184 -15.6184 -15.5984 -15.5984 -1.7013 -1.7013 0.9531 0.9531 2.5664 2.5664 3.1693 3.1693 4.1234 4.1234 4.7223 4.7223 5.3600 5.3600 7.7764 7.7764 8.4924 8.4924 9.1392 9.1393 9.6277 9.6277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4080 0.4318 ( 3764 PWs) bands (ev): -34.7186 -34.7186 -15.9868 -15.9868 -15.6215 -15.6215 -15.5955 -15.5955 -1.1842 -1.1842 -0.2144 -0.2144 2.2548 2.2548 3.4619 3.4619 4.9542 4.9542 5.6425 5.6425 5.9168 5.9168 7.4999 7.4999 7.9474 7.9474 8.4078 8.4078 8.7565 8.7565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4080 0.6909 ( 3759 PWs) bands (ev): -34.7186 -34.7186 -15.9868 -15.9868 -15.6209 -15.6209 -15.5962 -15.5962 -1.0296 -1.0296 -0.3095 -0.3095 1.6648 1.6648 4.2364 4.2364 4.8424 4.8424 5.6290 5.6290 6.2211 6.2211 7.5035 7.5035 7.8383 7.8383 8.4406 8.4406 8.7545 8.7545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4080 0.9501 ( 3769 PWs) bands (ev): -34.7186 -34.7186 -15.9865 -15.9865 -15.6179 -15.6179 -15.5994 -15.5994 -1.3961 -1.3961 0.3464 0.3464 1.8802 1.8802 3.1188 3.1188 5.1354 5.1354 5.8348 5.8348 5.9379 5.9379 7.4405 7.4405 8.1368 8.1368 8.2331 8.2331 9.0324 9.0324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4080-0.8637 ( 3770 PWs) bands (ev): -34.7186 -34.7186 -15.9866 -15.9866 -15.6188 -15.6188 -15.5984 -15.5984 -1.3221 -1.3221 0.2146 0.2146 1.6740 1.6740 3.6420 3.6420 4.8570 4.8570 5.9077 5.9077 5.9616 5.9616 7.4514 7.4514 8.1787 8.1787 8.3700 8.3700 8.6522 8.6522 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4080-0.6046 ( 3763 PWs) bands (ev): -34.7186 -34.7186 -15.9869 -15.9869 -15.6216 -15.6216 -15.5955 -15.5955 -0.8272 -0.8272 -0.6000 -0.6000 1.8154 1.8154 3.9461 3.9461 5.3484 5.3484 5.4278 5.4278 6.3295 6.3295 7.4207 7.4207 7.7597 7.7597 8.2863 8.2863 8.4820 8.4820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4080-0.3455 ( 3768 PWs) bands (ev): -34.7186 -34.7186 -15.9867 -15.9867 -15.6207 -15.6207 -15.5962 -15.5962 -1.4020 -1.4020 0.1397 0.1397 2.4732 2.4732 3.2920 3.2920 4.7577 4.7577 5.1929 5.1929 5.7067 5.7067 7.7550 7.7550 8.1722 8.1722 8.6026 8.6026 9.0307 9.0307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4080-0.0864 ( 3766 PWs) bands (ev): -34.7186 -34.7186 -15.9862 -15.9862 -15.6175 -15.6175 -15.5993 -15.5993 -1.7774 -1.7774 1.3695 1.3695 2.3775 2.3775 3.1022 3.1022 3.9386 3.9386 4.7824 4.7824 5.1734 5.1734 7.5879 7.5879 8.9007 8.9007 9.2251 9.2251 9.7135 9.7136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3162-0.5182 ( 3750 PWs) bands (ev): -34.7186 -34.7186 -15.9868 -15.9868 -15.6217 -15.6217 -15.5952 -15.5952 -0.8783 -0.8783 -0.6040 -0.6040 2.3749 2.3749 3.0080 3.0080 5.6526 5.6526 6.1154 6.1154 6.3271 6.3271 6.8338 6.8338 7.7436 7.7436 7.9669 7.9669 8.1963 8.1963 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 0.3189 0.3189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3162-0.2591 ( 3763 PWs) bands (ev): -34.7186 -34.7186 -15.9866 -15.9866 -15.6198 -15.6198 -15.5972 -15.5972 -1.4153 -1.4153 0.2644 0.2644 2.0506 2.0506 3.6612 3.6612 4.3608 4.3608 5.7335 5.7335 5.8264 5.8264 7.4258 7.4258 8.1352 8.1352 8.4860 8.4860 9.3013 9.3013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3162 0.0000 ( 3764 PWs) bands (ev): -34.7186 -34.7186 -15.9863 -15.9863 -15.6173 -15.6173 -15.5997 -15.5997 -1.6388 -1.6388 0.9253 0.9253 2.1180 2.1180 3.0854 3.0854 4.3381 4.3381 5.2564 5.2564 5.6261 5.6261 7.8262 7.8262 8.2691 8.2691 8.8509 8.8509 9.5244 9.5245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5134-0.3455 ( 3763 PWs) bands (ev): -34.7184 -34.7184 -15.9882 -15.9882 -15.6209 -15.6209 -15.5998 -15.5998 -0.7094 -0.7094 -0.3652 -0.3652 2.2604 2.2604 3.2967 3.2967 4.5011 4.5011 4.8408 4.8408 5.5879 5.5879 7.4150 7.4150 8.2183 8.2183 8.9879 8.9879 9.3369 9.3369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5134-0.0864 ( 3773 PWs) bands (ev): -34.7181 -34.7181 -15.9893 -15.9893 -15.6188 -15.6188 -15.6053 -15.6053 -1.0139 -1.0139 0.8994 0.8994 1.9498 1.9498 2.9994 2.9994 3.7129 3.7129 4.5279 4.5279 4.9108 4.9108 7.4499 7.4499 7.9248 7.9248 9.2726 9.2726 9.5231 9.5231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5134 0.1727 ( 3773 PWs) bands (ev): -34.7182 -34.7182 -15.9891 -15.9891 -15.6195 -15.6195 -15.6038 -15.6038 -0.9444 -0.9444 0.4424 0.4424 2.2802 2.2802 3.0324 3.0324 3.8529 3.8529 4.4650 4.4650 5.1255 5.1255 7.5109 7.5109 7.9991 7.9991 9.1140 9.1140 9.5717 9.5717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5134 0.4318 ( 3767 PWs) bands (ev): -34.7185 -34.7185 -15.9875 -15.9875 -15.6211 -15.6211 -15.5979 -15.5979 -0.8346 -0.8346 -0.4084 -0.4084 2.0621 2.0621 3.5194 3.5194 4.6899 4.6899 5.4536 5.4536 5.8272 5.8272 7.2862 7.2862 8.1772 8.1772 8.6198 8.6198 9.1020 9.1020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5134-1.3819 ( 3767 PWs) bands (ev): -34.7189 -34.7189 -15.9851 -15.9851 -15.6193 -15.6193 -15.5941 -15.5941 -1.6263 -1.6263 0.2131 0.2131 1.6983 1.6983 4.3586 4.3586 5.0735 5.0735 6.1767 6.1767 6.5348 6.5348 7.1615 7.1615 7.5993 7.5993 8.4569 8.4569 8.6463 8.6463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5134-1.1228 ( 3769 PWs) bands (ev): -34.7192 -34.7192 -15.9834 -15.9834 -15.6165 -15.6165 -15.5933 -15.5933 -2.0054 -2.0054 0.3856 0.3856 2.4856 2.4856 3.6796 3.6796 5.1766 5.1766 6.1120 6.1120 6.8651 6.8651 7.1780 7.1780 8.1868 8.1868 8.5381 8.5381 8.7479 8.7480 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 0.0450 0.0450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5134-0.8637 ( 3774 PWs) bands (ev): -34.7191 -34.7191 -15.9838 -15.9838 -15.6172 -15.6172 -15.5934 -15.5934 -1.9292 -1.9292 0.3802 0.3802 2.1036 2.1036 4.2203 4.2203 4.9548 4.9548 6.1395 6.1395 6.7871 6.7871 7.0401 7.0401 8.2074 8.2074 8.5304 8.5304 8.8613 8.8613 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 0.9354 0.9354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5134-0.6046 ( 3758 PWs) bands (ev): -34.7188 -34.7188 -15.9859 -15.9859 -15.6202 -15.6202 -15.5949 -15.5949 -1.4019 -1.4019 0.0172 0.0172 1.7294 1.7294 4.0579 4.0579 5.0606 5.0606 6.1668 6.1668 6.6902 6.6902 6.9129 6.9129 7.5407 7.5407 8.2999 8.2999 8.6521 8.6521 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 0.9999 0.9999 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7106-0.1727 ( 3774 PWs) bands (ev): -34.7178 -34.7178 -15.9910 -15.9910 -15.6196 -15.6196 -15.6084 -15.6084 -0.1841 -0.1841 0.2969 0.2969 1.8607 1.8607 2.6235 2.6235 3.5516 3.5516 4.4940 4.4940 4.8885 4.8885 7.4433 7.4433 7.5629 7.5629 8.7741 8.7741 9.6729 9.6730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7106 0.0864 ( 3785 PWs) bands (ev): -34.7177 -34.7177 -15.9916 -15.9916 -15.6194 -15.6194 -15.6098 -15.6098 -0.2330 -0.2330 0.7982 0.7982 1.8023 1.8023 2.0714 2.0714 3.7441 3.7441 4.3436 4.3436 4.7193 4.7193 7.3022 7.3022 7.5390 7.5390 8.7869 8.7869 9.7082 9.7082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7106 0.3455 ( 3776 PWs) bands (ev): -34.7182 -34.7182 -15.9892 -15.9892 -15.6196 -15.6196 -15.6039 -15.6039 -0.6273 -0.6273 0.0509 0.0509 1.7528 1.7528 3.3815 3.3815 3.8952 3.8952 4.9425 4.9425 5.3689 5.3689 7.4944 7.4944 7.9621 7.9621 8.5521 8.5521 9.7482 9.7482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7106 0.6046 ( 3765 PWs) bands (ev): -34.7189 -34.7189 -15.9852 -15.9852 -15.6181 -15.6181 -15.5958 -15.5958 -1.5986 -1.5986 0.2083 0.2083 1.7878 1.7878 3.8910 3.8910 5.1949 5.1949 6.1578 6.1578 6.6495 6.6495 7.2542 7.2542 7.9991 7.9991 8.3061 8.3061 8.5281 8.5281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7106-1.2092 ( 3776 PWs) bands (ev): -34.7195 -34.7195 -15.9818 -15.9818 -15.6160 -15.6160 -15.5898 -15.5898 -2.1298 -2.1298 -0.0215 -0.0215 2.7861 2.7861 4.5837 4.5837 5.6777 5.6777 6.0189 6.0189 6.7150 6.7150 7.7159 7.7159 7.8626 7.8627 8.4589 8.4589 9.1641 9.1642 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7106-0.9501 ( 3783 PWs) bands (ev): -34.7196 -34.7196 -15.9813 -15.9813 -15.6156 -15.6156 -15.5889 -15.5889 -2.2060 -2.2060 -0.0743 -0.0743 3.2466 3.2466 4.3037 4.3037 5.7806 5.7806 6.0383 6.0383 6.9670 6.9670 7.2460 7.2460 7.7565 7.7565 8.6588 8.6588 9.1341 9.1345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7106-0.6909 ( 3769 PWs) bands (ev): -34.7191 -34.7191 -15.9838 -15.9838 -15.6173 -15.6173 -15.5934 -15.5934 -1.8258 -1.8258 0.1436 0.1436 2.0295 2.0295 4.1830 4.1830 5.4940 5.4940 6.3401 6.3401 6.7483 6.7483 7.3079 7.3079 7.9821 7.9821 8.4104 8.4104 8.6019 8.6019 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 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7106-0.4318 ( 3767 PWs) bands (ev): -34.7184 -34.7184 -15.9879 -15.9879 -15.6193 -15.6193 -15.6012 -15.6012 -0.9972 -0.9972 0.1519 0.1519 1.6801 1.6801 3.4647 3.4647 4.4417 4.4417 5.3572 5.3572 5.6406 5.6406 7.4879 7.4879 8.1597 8.1597 8.3728 8.3728 9.3437 9.3437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2754-1.0364 ( 3776 PWs) bands (ev): -34.7176 -34.7176 -15.9925 -15.9925 -15.6195 -15.6195 -15.6119 -15.6119 0.4342 0.4342 1.1359 1.1359 1.2750 1.2750 1.3572 1.3572 3.7085 3.7085 4.1277 4.1277 4.9984 4.9984 7.1960 7.1960 7.8468 7.8468 7.8937 7.8937 9.8340 9.8340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2754-0.7773 ( 3770 PWs) bands (ev): -34.7179 -34.7179 -15.9908 -15.9908 -15.6190 -15.6190 -15.6085 -15.6085 -0.2485 -0.2485 0.4677 0.4677 1.3614 1.3614 2.9891 2.9891 3.2822 3.2822 4.9270 4.9270 5.2142 5.2142 7.2044 7.2044 7.9094 7.9094 8.2776 8.2777 10.0717 10.0788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2754-0.5182 ( 3770 PWs) bands (ev): -34.7186 -34.7186 -15.9864 -15.9864 -15.6175 -15.6175 -15.5998 -15.5998 -1.3785 -1.3785 0.3014 0.3014 2.0342 2.0342 2.8185 2.8185 5.5506 5.5506 5.8545 5.8545 5.8631 5.8631 7.3703 7.3703 8.0017 8.0017 8.0928 8.0928 9.2809 9.2809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2754-0.2591 ( 3786 PWs) bands (ev): -34.7194 -34.7194 -15.9821 -15.9821 -15.6159 -15.6159 -15.5907 -15.5907 -2.0603 -2.0603 -0.0942 -0.0942 3.1389 3.1389 3.5893 3.5893 6.3496 6.3496 6.6027 6.6027 6.8859 6.8859 7.3285 7.3285 7.4747 7.4747 8.3529 8.3530 8.8422 8.8422 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 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2754-2.0728 ( 3790 PWs) bands (ev): -34.7198 -34.7198 -15.9803 -15.9803 -15.6152 -15.6152 -15.5867 -15.5867 -2.2881 -2.2881 -0.2767 -0.2767 4.4178 4.4178 4.4209 4.4209 4.9718 4.9718 6.1718 6.1718 6.4606 6.4606 7.8566 7.8566 7.8692 7.8692 8.5028 8.5028 9.0914 9.0914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8235 ev ! total energy = -95.29860152 Ry Harris-Foulkes estimate = -95.29860152 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -29.91679074 Ry hartree contribution = 21.59439405 Ry xc contribution = -22.38799588 Ry ewald contribution = -64.58814780 Ry smearing contrib. (-TS) = -0.00006115 Ry convergence has been achieved in 8 iterations Writing output data file CaAl4.save init_run : 5.61s CPU 5.75s WALL ( 1 calls) electrons : 139.66s CPU 141.50s WALL ( 1 calls) Called by init_run: wfcinit : 5.37s CPU 5.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 118.81s CPU 120.49s WALL ( 9 calls) sum_band : 20.11s CPU 20.23s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.70s CPU 0.71s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 2508 calls) cegterg : 112.64s CPU 113.82s WALL ( 1188 calls) Called by sum_band: sum_band:bec : 6.03s CPU 5.99s WALL ( 1188 calls) addusdens : 0.36s CPU 0.36s WALL ( 9 calls) Called by *egterg: h_psi : 84.22s CPU 85.47s WALL ( 7469 calls) s_psi : 3.81s CPU 3.79s WALL ( 7469 calls) g_psi : 0.11s CPU 0.11s WALL ( 6149 calls) cdiaghg : 23.70s CPU 23.81s WALL ( 7205 calls) cegterg:over : 1.78s CPU 1.84s WALL ( 6149 calls) cegterg:upda : 1.83s CPU 1.80s WALL ( 6149 calls) cegterg:last : 0.43s CPU 0.45s WALL ( 1200 calls) cdiaghg:chol : 1.34s CPU 1.39s WALL ( 7205 calls) cdiaghg:inve : 0.45s CPU 0.49s WALL ( 7205 calls) cdiaghg:para : 1.48s CPU 1.49s WALL ( 14410 calls) Called by h_psi: h_psi:vloc : 75.87s CPU 77.08s WALL ( 7469 calls) h_psi:vnl : 8.26s CPU 8.30s WALL ( 7469 calls) add_vuspsi : 4.24s CPU 4.37s WALL ( 7469 calls) General routines calbec : 4.95s CPU 4.91s WALL ( 8657 calls) fft : 0.12s CPU 0.10s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 82.98s CPU 84.38s WALL ( 533184 calls) interpolate : 0.04s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 27.56s CPU 28.12s WALL ( 533529 calls) PWSCF : 2m30.34s CPU 2m38.29s WALL This run was terminated on: 18:35:57 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=