Program PWSCF v.5.2.0 starts on 19Aug2015 at 11:19:37 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 Serial version 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 Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Fe.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file Ni.pbe-nd-rrkjus.UPF: wavefunction(s) 4S renormalized file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3115 3115 847 115603 115603 16529 Generating pointlists ... new r_m : 0.4125 (alat units) 6.5499 (a.u.) for type 1 new r_m : 0.0155 (alat units) 0.2463 (a.u.) for type 2 new r_m : 0.0359 (alat units) 0.5708 (a.u.) for type 3 new r_m : 0.0269 (alat units) 0.4266 (a.u.) for type 4 new r_m : 0.0074 (alat units) 0.1177 (a.u.) for type 5 bravais-lattice index = 2 lattice parameter (alat) = 15.8784 a.u. unit-cell volume = 1000.8349 (a.u.)^3 number of atoms/cell = 56 number of atomic types = 5 number of electrons = 482.00 number of Kohn-Sham states= 289 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 360.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 15.878427 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Fe read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/Fe.pbe-nd-rrkjus.UPF MD5 check sum: 398036227a04b607635f6f5e8dfd8242 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/Fe.pbe-nd-rrkjus.UPF MD5 check sum: 398036227a04b607635f6f5e8dfd8242 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/zn_pbe_v1.uspp.F.UPF MD5 check sum: df62231357ef9e81f77b2b3087fa5675 Pseudo is Ultrasoft, Zval = 20.0 Generated by new atomic code, or converted to UPF format Using radial grid of 943 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 8 coefficients, rinner = 1.100 1.100 1.100 1.100 1.100 PseudoPot. # 4 for Ni read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/Ni.pbe-nd-rrkjus.UPF MD5 check sum: 8081f0a005c9a5470caab1a58e82ecb2 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1203 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for O read from file: /home/mcv/build/qe/espresso-5.2.0/pseudo/O.pbe-rrkjus.UPF MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential FeT 8.00 55.84500 Fe( 1.00) FeO 8.00 55.84500 Fe( 1.00) ZnT 20.00 65.38200 Zn( 1.00) NiO 10.00 58.69340 Ni( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization FeT 0.500 FeO 0.500 ZnT 0.000 NiO 0.500 O 0.000 2 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 2) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_s (m) there are 2 classes the character table: E s A' 1.00 1.00 A'' 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity s 2 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 ZnT tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 NiO tau( 2) = ( -5.2515600 5.2515600 5.2515600 ) 3 O tau( 3) = ( -3.2139600 3.2139600 3.2139600 ) 4 ZnT tau( 4) = ( -2.1006250 4.2012500 2.1006250 ) 5 ZnT tau( 5) = ( -2.1006250 2.1006250 4.2012500 ) 6 ZnT tau( 6) = ( -4.2012500 2.1006250 2.1006250 ) 7 ZnT tau( 7) = ( -6.3018750 4.2012500 4.2012450 ) 8 ZnT tau( 8) = ( -2.1006250 2.1006250 2.1006200 ) 9 ZnT tau( 9) = ( -4.2012500 6.3018750 4.2012450 ) 10 ZnT tau( 10) = ( -4.2012500 4.2012550 6.3018750 ) 11 FeO tau( 11) = ( -2.1006250 4.2012500 5.2515650 ) 12 FeO tau( 12) = ( -5.2515650 2.1006250 4.2012500 ) 13 FeO tau( 13) = ( -4.2012500 5.2515650 2.1006250 ) 14 FeO tau( 14) = ( -4.2012500 2.1006250 5.2515650 ) 15 FeO tau( 15) = ( -5.2515650 4.2012500 2.1006250 ) 16 FeO tau( 16) = ( -2.1006250 5.2515650 4.2012500 ) 17 FeO tau( 17) = ( -3.1509350 1.0503100 3.1509350 ) 18 FeO tau( 18) = ( -4.2012500 4.2012500 3.1509400 ) 19 FeO tau( 19) = ( -7.3521900 6.3018750 6.3018750 ) 20 FeO tau( 20) = ( -6.3018750 6.3018750 7.3521900 ) 21 FeO tau( 21) = ( -3.1509400 4.2012500 4.2012500 ) 22 FeO tau( 22) = ( -1.0503100 3.1509350 3.1509350 ) 23 FeO tau( 23) = ( -4.2012500 3.1509400 4.2012500 ) 24 FeO tau( 24) = ( -6.3018750 7.3521900 6.3018750 ) 25 FeO tau( 25) = ( -3.1509350 3.1509350 1.0503100 ) 26 O tau( 26) = ( -6.3018750 4.2012500 3.0879150 ) 27 O tau( 27) = ( -3.0879150 6.3018750 4.2012500 ) 28 O tau( 28) = ( -4.2012500 3.0879150 6.3018750 ) 29 O tau( 29) = ( -2.1006250 4.2012500 3.2139550 ) 30 O tau( 30) = ( -7.2891700 7.2891700 7.2891700 ) 31 O tau( 31) = ( -3.2139550 2.1006250 4.2012500 ) 32 O tau( 32) = ( -4.2012500 3.2139550 2.1006250 ) 33 O tau( 33) = ( -4.2012500 2.1006250 3.2139550 ) 34 O tau( 34) = ( -3.2139550 4.2012500 2.1006250 ) 35 O tau( 35) = ( -2.1006250 3.2139550 4.2012500 ) 36 O tau( 36) = ( -4.2012500 6.3018750 3.0879150 ) 37 O tau( 37) = ( -3.0879150 4.2012500 6.3018750 ) 38 O tau( 38) = ( -6.3018750 3.0879150 4.2012500 ) 39 O tau( 39) = ( -5.3145850 7.4152100 5.3145850 ) 40 O tau( 40) = ( -4.2012500 4.2012500 5.1885400 ) 41 O tau( 41) = ( -0.9872900 2.1006250 2.1006250 ) 42 O tau( 42) = ( -4.2012500 4.2012500 1.1133300 ) 43 O tau( 43) = ( -5.1885450 3.0879200 5.1885450 ) 44 O tau( 44) = ( -5.3145800 6.3018750 6.3018750 ) 45 O tau( 45) = ( -6.3018750 6.3018750 5.3145800 ) 46 O tau( 46) = ( -1.1133300 4.2012500 4.2012500 ) 47 O tau( 47) = ( -2.1006250 2.1006250 0.9872900 ) 48 O tau( 48) = ( -5.1885400 4.2012500 4.2012500 ) 49 O tau( 49) = ( -7.4152100 5.3145850 5.3145850 ) 50 O tau( 50) = ( -4.2012500 5.1885400 4.2012500 ) 51 O tau( 51) = ( -3.0879200 5.1885450 5.1885450 ) 52 O tau( 52) = ( -4.2012500 1.1133300 4.2012500 ) 53 O tau( 53) = ( -6.3018750 5.3145800 6.3018750 ) 54 O tau( 54) = ( -2.1006250 0.9872900 2.1006250 ) 55 O tau( 55) = ( -5.3145850 5.3145850 7.4152100 ) 56 O tau( 56) = ( -5.1885450 5.1885450 3.0879200 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 ZnT tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 NiO tau( 2) = ( 5.2515600 5.2515600 5.2515600 ) 3 O tau( 3) = ( 3.2139600 3.2139600 3.2139600 ) 4 ZnT tau( 4) = ( 0.0000000 4.2012500 4.2012500 ) 5 ZnT tau( 5) = ( 4.2012500 4.2012500 0.0000000 ) 6 ZnT tau( 6) = ( 4.2012500 0.0000000 4.2012500 ) 7 ZnT tau( 7) = ( 6.3018700 2.1006200 6.3018800 ) 8 ZnT tau( 8) = ( 2.1006200 2.1006200 2.1006300 ) 9 ZnT tau( 9) = ( 2.1006200 6.3018700 6.3018800 ) 10 ZnT tau( 10) = ( 6.3018700 6.3018800 2.1006300 ) 11 FeO tau( 11) = ( 3.1509400 7.3521900 1.0503100 ) 12 FeO tau( 12) = ( 7.3521900 1.0503100 3.1509400 ) 13 FeO tau( 13) = ( 1.0503100 3.1509400 7.3521900 ) 14 FeO tau( 14) = ( 7.3521900 3.1509400 1.0503100 ) 15 FeO tau( 15) = ( 3.1509400 1.0503100 7.3521900 ) 16 FeO tau( 16) = ( 1.0503100 7.3521900 3.1509400 ) 17 FeO tau( 17) = ( 5.2515600 1.0503100 1.0503100 ) 18 FeO tau( 18) = ( 3.1509400 3.1509400 5.2515600 ) 19 FeO tau( 19) = ( 7.3521900 5.2515600 7.3521900 ) 20 FeO tau( 20) = ( 7.3521900 7.3521900 5.2515600 ) 21 FeO tau( 21) = ( 3.1509400 5.2515600 3.1509400 ) 22 FeO tau( 22) = ( 1.0503100 5.2515600 1.0503100 ) 23 FeO tau( 23) = ( 5.2515600 3.1509400 3.1509400 ) 24 FeO tau( 24) = ( 5.2515600 7.3521900 7.3521900 ) 25 FeO tau( 25) = ( 1.0503100 1.0503100 5.2515600 ) 26 O tau( 26) = ( 5.1885400 0.9872900 7.4152100 ) 27 O tau( 27) = ( 0.9872900 7.4152100 5.1885400 ) 28 O tau( 28) = ( 7.4152100 5.1885400 0.9872900 ) 29 O tau( 29) = ( 1.1133300 5.3145800 3.0879200 ) 30 O tau( 30) = ( 7.2891700 7.2891700 7.2891700 ) 31 O tau( 31) = ( 5.3145800 3.0879200 1.1133300 ) 32 O tau( 32) = ( 3.0879200 1.1133300 5.3145800 ) 33 O tau( 33) = ( 5.3145800 1.1133300 3.0879200 ) 34 O tau( 34) = ( 1.1133300 3.0879200 5.3145800 ) 35 O tau( 35) = ( 3.0879200 5.3145800 1.1133300 ) 36 O tau( 36) = ( 0.9872900 5.1885400 7.4152100 ) 37 O tau( 37) = ( 5.1885400 7.4152100 0.9872900 ) 38 O tau( 38) = ( 7.4152100 0.9872900 5.1885400 ) 39 O tau( 39) = ( 3.2139600 7.4152100 7.4152100 ) 40 O tau( 40) = ( 5.1885400 5.1885400 3.2139600 ) 41 O tau( 41) = ( 0.9872900 3.2139600 0.9872900 ) 42 O tau( 42) = ( 1.1133300 1.1133300 7.2891700 ) 43 O tau( 43) = ( 7.2891700 3.0879200 3.0879200 ) 44 O tau( 44) = ( 5.3145800 7.2891700 5.3145800 ) 45 O tau( 45) = ( 5.3145800 5.3145800 7.2891700 ) 46 O tau( 46) = ( 1.1133300 7.2891700 1.1133300 ) 47 O tau( 47) = ( 0.9872900 0.9872900 3.2139600 ) 48 O tau( 48) = ( 5.1885400 3.2139600 5.1885400 ) 49 O tau( 49) = ( 7.4152100 3.2139600 7.4152100 ) 50 O tau( 50) = ( 3.2139600 5.1885400 5.1885400 ) 51 O tau( 51) = ( 3.0879200 7.2891700 3.0879200 ) 52 O tau( 52) = ( 7.2891700 1.1133300 1.1133300 ) 53 O tau( 53) = ( 7.2891700 5.3145800 5.3145800 ) 54 O tau( 54) = ( 3.2139600 0.9872900 0.9872900 ) 55 O tau( 55) = ( 7.4152100 7.4152100 3.2139600 ) 56 O tau( 56) = ( 3.0879200 3.0879200 7.2891700 ) number of k points= 48 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000 k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0625000 k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000 k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500 k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 10) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 11) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 12) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500 k( 14) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0625000 k( 15) = ( 0.7500000 0.2500000 -0.7500000), wk = 0.0625000 k( 16) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0625000 k( 17) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0312500 k( 18) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0625000 k( 19) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0312500 k( 20) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500 k( 23) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0156250 k( 24) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 26) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 28) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000 k( 29) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0625000 k( 30) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0625000 k( 31) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0312500 k( 32) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0625000 k( 33) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 34) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 35) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 36) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500 k( 38) = ( -0.7500000 -0.2500000 -0.7500000), wk = 0.0625000 k( 39) = ( 0.7500000 0.2500000 -0.7500000), wk = 0.0625000 k( 40) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0625000 k( 41) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0312500 k( 42) = ( -0.7500000 -0.7500000 0.2500000), wk = 0.0625000 k( 43) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0312500 k( 44) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0625000 k( 45) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500 k( 46) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0312500 k( 47) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0156250 k( 48) = ( 0.0000000 1.0000000 -0.5000000), wk = 0.0312500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 12) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 15) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 16) = ( -0.5000000 -0.7500000 -0.5000000), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500 k( 18) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 19) = ( -0.5000000 -0.5000000 -0.7500000), wk = 0.0312500 k( 20) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 24) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k( 25) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 29) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 30) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000 k( 31) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 32) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0625000 k( 33) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 34) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 35) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 38) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 39) = ( -0.7500000 -0.2500000 -0.2500000), wk = 0.0625000 k( 40) = ( -0.5000000 -0.7500000 -0.5000000), wk = 0.0625000 k( 41) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500 k( 42) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 43) = ( -0.5000000 -0.5000000 -0.7500000), wk = 0.0312500 k( 44) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0625000 k( 45) = ( 0.2500000 0.2500000 0.5000000), wk = 0.0312500 k( 46) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 47) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 48) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 Dense grid: 115603 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 63.82 Mb ( 14472, 289) NL pseudopotentials 151.93 Mb ( 14472, 688) Each V/rho on FFT grid 11.39 Mb ( 373248, 2) Each G-vector array 0.88 Mb ( 115603) G-vector shells 0.01 Mb ( 769) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 255.27 Mb ( 14472, 1156) Each subspace H/S matrix 20.39 Mb ( 1156, 1156) Each matrix 3.03 Mb ( 688, 289) Arrays for rho mixing 45.56 Mb ( 373248, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 481.98886, renormalised to 482.00000 Starting wfc are 328 randomized atomic wfcs %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (348): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...