static Version 1.11 mode= 2 temp. broad. (ryd): 5.000000000000000E-003 eigenvalue cutoff = 1.00000000000000 Non-Orthogonal Basis Functions Spin-restricted calculation Cutoff parameters: 1 16.50000 0.50000 1 0.1326743110E+01 2 0.4333974050E+00 3 0.1428398785E+01 4 0.4007315909E+03 5 0.0000000000E+00 6 0.4270553249E+00 7 0.8214653795E+02 8 -0.1137691565E+04 9 0.0000000000E+00 10 0.2172649428E+00 11 -0.2634651248E+01 12 0.3238694876E+03 13 0.0000000000E+00 14 0.2172649428E+00 15 -0.2634651248E+01 16 0.3238694876E+03 17 0.0000000000E+00 18 0.4597967261E+01 19 -0.1062785037E+01 20 0.0000000000E+00 21 0.7816320180E+00 22 -0.2718725667E-01 23 0.4180020736E+00 24 0.0000000000E+00 25 0.7289602005E+00 26 0.1047411952E+01 27 0.1146113491E+01 28 0.0000000000E+00 29 0.7992296901E+00 30 0.4354289890E+02 31 -0.7091459809E+01 32 0.0000000000E+00 33 0.1109930199E+01 34 -0.7486747857E+00 35 -0.5874239357E-01 36 0.0000000000E+00 37 0.7152751367E+00 38 0.5229775697E+01 39 -0.1545318622E+01 40 0.0000000000E+00 41 0.8112241002E+00 42 -0.3929855267E+02 43 0.7654130316E+01 44 0.0000000000E+00 45 0.1036375007E+01 46 -0.6777333128E+00 47 -0.5814678206E+00 48 0.0000000000E+00 49 0.8487770178E+00 50 0.5954828117E+01 51 -0.3949181871E+00 52 0.0000000000E+00 53 0.8850804546E+00 54 -0.3018469392E+02 55 0.2768089888E+01 56 0.0000000000E+00 57 0.1197693714E+01 58 -0.1011862007E+04 59 0.2646288525E+03 60 0.0000000000E+00 61 0.1253065195E+01 62 -0.3785794790E+00 63 -0.1095611010E+00 64 0.0000000000E+00 65 0.7261375087E+00 66 -0.7949374693E+02 67 0.1754109245E+02 68 0.0000000000E+00 69 0.1127951787E+01 70 0.2842016733E+03 71 -0.4983367657E+02 72 0.0000000000E+00 73 0.1152181731E+01 74 0.1865281891E+02 75 0.1458747548E+02 76 0.0000000000E+00 77 0.1196254931E+01 78 -0.2316250992E+02 79 0.1408674675E+02 80 0.0000000000E+00 81 0.1146894347E+01 82 -0.2204288297E+02 83 0.1062191200E+01 84 0.0000000000E+00 85 0.1061606174E+01 86 -0.4533467947E+02 87 0.1195682434E+02 88 0.0000000000E+00 89 0.1031460570E+01 90 0.5240237854E+03 91 -0.1331117851E+03 92 0.0000000000E+00 93 0.1229755967E+01 94 -0.1383621537E+02 95 0.6705597347E+01 96 0.0000000000E+00 97 0.1192510691E+01 ------------------------------- structure 1 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.07000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.535000 2.535000 2.535000 PRIMITIVE LATTICE VECTOR NO. 2 2.535000 -2.535000 2.535000 PRIMITIVE LATTICE VECTOR NO. 3 2.535000 2.535000 -2.535000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 65.1619215000000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 4.39074879718710 Number of pairs = 282 VOLUME OF THE UNIT CELL= 65.16192150 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: PRIMITIVE VECTORS OF THE DIRECT LATTICE: -2.535000 2.535000 2.535000 2.535000 -2.535000 2.535000 2.535000 2.535000 -2.535000 PRIMITIVE VECTORS OF THE RECIPROCAL LATTICE: 0.000000 1.239287 1.239287 1.239287 0.000000 1.239287 1.239287 1.239287 0.000000 RECIPROCAL SPACE METRIC: 0.30716647D+01 0.15358324D+01 0.15358324D+01 0.15358324D+01 0.30716647D+01 0.15358324D+01 0.15358324D+01 0.15358324D+01 0.30716647D+01 NUMBER OF K-POINTS= 55 BVEC CORD WT CARTESIAN CORD ( 0.00000 0.00000 0.00000 ) 0.00097656 ( 0.00000 0.00000 0.00000 ) ( 0.50000 0.50000 -0.50000 ) 0.00097656 ( 0.00000 0.00000 1.23929 ) ( 0.25000 0.25000 0.25000 ) 0.00195313 ( 0.61964 0.61964 0.61964 ) ( 0.06250 0.06250 0.06250 ) 0.00781250 ( 0.15491 0.15491 0.15491 ) ( 0.12500 0.12500 0.12500 ) 0.00781250 ( 0.30982 0.30982 0.30982 ) ( 0.18750 0.18750 0.18750 ) 0.00781250 ( 0.46473 0.46473 0.46473 ) ( 0.31250 0.31250 0.06250 ) 0.00781250 ( 0.46473 0.46473 0.77455 ) ( 0.37500 0.37500 -0.12500 ) 0.00781250 ( 0.30982 0.30982 0.92947 ) ( 0.43750 0.43750 -0.31250 ) 0.00781250 ( 0.15491 0.15491 1.08438 ) ( 0.06250 0.06250 -0.06250 ) 0.00585938 ( 0.00000 0.00000 0.15491 ) ( 0.12500 0.12500 -0.12500 ) 0.00585938 ( 0.00000 0.00000 0.30982 ) ( 0.18750 0.18750 -0.18750 ) 0.00585938 ( 0.00000 0.00000 0.46473 ) ( 0.25000 0.25000 -0.25000 ) 0.00585938 ( 0.00000 0.00000 0.61964 ) ( 0.31250 0.31250 -0.31250 ) 0.00585938 ( 0.00000 0.00000 0.77455 ) ( 0.37500 0.37500 -0.37500 ) 0.00585938 ( 0.00000 0.00000 0.92947 ) ( 0.43750 0.43750 -0.43750 ) 0.00585938 ( 0.00000 0.00000 1.08438 ) ( 0.00000 0.00000 0.50000 ) 0.00585938 ( 0.61964 0.61964 0.00000 ) ( 0.00000 0.00000 0.12500 ) 0.01171875 ( 0.15491 0.15491 0.00000 ) ( 0.00000 0.00000 0.25000 ) 0.01171875 ( 0.30982 0.30982 0.00000 ) ( 0.00000 0.00000 0.37500 ) 0.01171875 ( 0.46473 0.46473 0.00000 ) ( -0.56250 0.06250 0.06250 ) 0.01171875 ( 0.15491 -0.61964 -0.61964 ) ( -0.62500 0.12500 0.12500 ) 0.01171875 ( 0.30982 -0.61964 -0.61964 ) ( -0.68750 0.18750 0.18750 ) 0.01171875 ( 0.46473 -0.61964 -0.61964 ) ( -0.50000 0.50000 -0.12500 ) 0.01171875 ( 0.46473 -0.77455 0.00000 ) ( -0.50000 0.50000 -0.25000 ) 0.01171875 ( 0.30982 -0.92947 0.00000 ) ( -0.50000 0.50000 -0.37500 ) 0.01171875 ( 0.15491 -1.08438 0.00000 ) ( 0.12500 0.12500 0.00000 ) 0.02343750 ( 0.15491 0.15491 0.30982 ) ( 0.18750 0.18750 -0.06250 ) 0.02343750 ( 0.15491 0.15491 0.46473 ) ( 0.25000 0.25000 -0.12500 ) 0.02343750 ( 0.15491 0.15491 0.61964 ) ( 0.31250 0.31250 -0.18750 ) 0.02343750 ( 0.15491 0.15491 0.77455 ) ( 0.37500 0.37500 -0.25000 ) 0.02343750 ( 0.15491 0.15491 0.92947 ) ( 0.18750 0.06250 0.06250 ) 0.02343750 ( 0.15491 0.30982 0.30982 ) ( 0.25000 0.12500 0.00000 ) 0.04687500 ( 0.15491 0.30982 0.46473 ) ( 0.31250 0.18750 -0.06250 ) 0.04687500 ( 0.15491 0.30982 0.61964 ) ( 0.37500 0.25000 -0.12500 ) 0.04687500 ( 0.15491 0.30982 0.77455 ) ( 0.43750 0.31250 -0.18750 ) 0.02343750 ( 0.15491 0.30982 0.92947 ) ( -0.43750 0.43750 -0.31250 ) 0.02343750 ( 0.15491 -0.92947 0.00000 ) ( 0.06250 -0.06250 0.18750 ) 0.02343750 ( 0.15491 0.30982 0.00000 ) ( 0.31250 0.06250 0.06250 ) 0.02343750 ( 0.15491 0.46473 0.46473 ) ( 0.37500 0.12500 0.00000 ) 0.04687500 ( 0.15491 0.46473 0.61964 ) ( -0.56250 0.18750 -0.06250 ) 0.02343750 ( 0.15491 -0.77455 -0.46473 ) ( -0.37500 0.37500 -0.25000 ) 0.02343750 ( 0.15491 -0.77455 0.00000 ) ( 0.12500 -0.12500 0.25000 ) 0.02343750 ( 0.15491 0.46473 0.00000 ) ( -0.31250 0.31250 -0.18750 ) 0.02343750 ( 0.15491 -0.61964 0.00000 ) ( 0.18750 0.18750 0.06250 ) 0.02343750 ( 0.30982 0.30982 0.46473 ) ( 0.25000 0.25000 0.00000 ) 0.02343750 ( 0.30982 0.30982 0.61964 ) ( 0.31250 0.31250 -0.06250 ) 0.02343750 ( 0.30982 0.30982 0.77455 ) ( 0.25000 0.12500 0.12500 ) 0.02343750 ( 0.30982 0.46473 0.46473 ) ( 0.31250 0.18750 0.06250 ) 0.04687500 ( 0.30982 0.46473 0.61964 ) ( -0.62500 0.25000 0.00000 ) 0.02343750 ( 0.30982 -0.77455 -0.46473 ) ( -0.43750 0.43750 -0.18750 ) 0.02343750 ( 0.30982 -0.77455 0.00000 ) ( 0.06250 -0.06250 0.31250 ) 0.02343750 ( 0.30982 0.46473 0.00000 ) ( -0.37500 0.37500 -0.12500 ) 0.02343750 ( 0.30982 -0.61964 0.00000 ) ( 0.25000 0.25000 0.12500 ) 0.02343750 ( 0.46473 0.46473 0.61964 ) ( -0.43750 0.43750 -0.06250 ) 0.02343750 ( 0.46473 -0.61964 0.00000 ) SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.487883530855585 E(T) = 0.389015132903012 S(T) = 4.043836349297410E-002 A(T) = 0.388812941085547 E(0) = 0.388914036994279 + O[T**4] Fermi level shift: -1.222278884600463E-002 P(T) = 3.136668201964084E-002 Entropy shift = -1.449429333232830E-005 P_A(T) = 3.138117631297320E-002 P(0) = 3.137392916630700E-002 + O[T**4] ------------------------------- structure 2 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.17000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.585000 2.585000 2.585000 PRIMITIVE LATTICE VECTOR NO. 2 2.585000 -2.585000 2.585000 PRIMITIVE LATTICE VECTOR NO. 3 2.585000 2.585000 -2.585000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 69.0942065000000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 4.47735133756555 Number of pairs = 282 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.449485975505929 E(T) = 0.281339409568555 S(T) = 9.815523765010270E-002 A(T) = 0.280848633380304 E(0) = 0.281094021474429 + O[T**4] Fermi level shift: -8.479176745631660E-003 P(T) = 2.387939807139040E-002 Entropy shift = -4.812509556402044E-005 P_A(T) = 2.392752316695440E-002 P(0) = 2.390346061917240E-002 + O[T**4] ------------------------------- structure 3 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.27000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.635000 2.635000 2.635000 PRIMITIVE LATTICE VECTOR NO. 2 2.635000 -2.635000 2.635000 PRIMITIVE LATTICE VECTOR NO. 3 2.635000 2.635000 -2.635000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 73.1815915000000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 4.56395387794399 Number of pairs = 258 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.413309391188430 E(T) = 0.196400747036200 S(T) = 0.103738352316868 A(T) = 0.195882055274615 E(0) = 0.196141401155407 + O[T**4] Fermi level shift: -8.577709409274110E-003 P(T) = 1.786929013547750E-002 Entropy shift = -6.336595014483012E-006 P_A(T) = 1.787562673049200E-002 P(0) = 1.787245843298472E-002 + O[T**4] ------------------------------- structure 4 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.37000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.685000 2.685000 2.685000 PRIMITIVE LATTICE VECTOR NO. 2 2.685000 -2.685000 2.685000 PRIMITIVE LATTICE VECTOR NO. 3 2.685000 2.685000 -2.685000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 77.4270765000000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 4.65055641832244 Number of pairs = 258 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.380230913234953 E(T) = 0.131330086634027 S(T) = 0.114994370920359 A(T) = 0.130755114779425 E(0) = 0.131042600706726 + O[T**4] Fermi level shift: -7.025353410500410E-003 P(T) = 1.301372525834300E-002 Entropy shift = -1.650057065403830E-005 P_A(T) = 1.303022582899700E-002 P(0) = 1.302197554367000E-002 + O[T**4] ------------------------------- structure 5 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.47000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.735000 2.735000 2.735000 PRIMITIVE LATTICE VECTOR NO. 2 2.735000 -2.735000 2.735000 PRIMITIVE LATTICE VECTOR NO. 3 2.735000 2.735000 -2.735000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 81.8336615000000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 4.73715895870088 Number of pairs = 258 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.352266960712682 E(T) = 8.272987029165580E-002 S(T) = 0.126941730571638 A(T) = 8.209516163879760E-002 E(0) = 8.241251596522670E-002 + O[T**4] Fermi level shift: -5.730269877877380E-003 P(T) = 9.224898183346203E-003 Entropy shift = -8.450116532040210E-006 P_A(T) = 9.233348299878242E-003 P(0) = 9.229123241612221E-003 + O[T**4] ------------------------------- structure 6 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.57000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.785000 2.785000 2.785000 PRIMITIVE LATTICE VECTOR NO. 2 2.785000 -2.785000 2.785000 PRIMITIVE LATTICE VECTOR NO. 3 2.785000 2.785000 -2.785000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 86.4043465000000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 4.82376149907932 Number of pairs = 228 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.328477764933801 E(T) = 4.763952077082011E-002 S(T) = 0.128658051354089 A(T) = 4.699623051404970E-002 E(0) = 4.731787564243490E-002 + O[T**4] Fermi level shift: -4.726715499311464E-003 P(T) = 6.269215628868241E-003 Entropy shift = 3.962234903890760E-006 P_A(T) = 6.265253393964350E-003 P(0) = 6.267234511416300E-003 + O[T**4] ------------------------------- structure 7 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.67000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.835000 2.835000 2.835000 PRIMITIVE LATTICE VECTOR NO. 2 2.835000 -2.835000 2.835000 PRIMITIVE LATTICE VECTOR NO. 3 2.835000 2.835000 -2.835000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 91.1421315000000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 4.91036403945777 Number of pairs = 180 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.308065144649999 E(T) = 2.367695402529331E-002 S(T) = 0.122234756647828 A(T) = 2.306578024205420E-002 E(0) = 2.337136713367380E-002 + O[T**4] Fermi level shift: -3.921917553783174E-003 P(T) = 3.952551104863720E-003 Entropy shift = 7.703006978873131E-006 P_A(T) = 3.944848097884850E-003 P(0) = 3.948699601374283E-003 + O[T**4] ------------------------------- structure 8 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.77000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.885000 2.885000 2.885000 PRIMITIVE LATTICE VECTOR NO. 2 2.885000 -2.885000 2.885000 PRIMITIVE LATTICE VECTOR NO. 3 2.885000 2.885000 -2.885000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 96.0500165000000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 4.99696657983621 Number of pairs = 180 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.290451471853647 E(T) = 8.958798553337251E-003 S(T) = 0.117198446733728 A(T) = 8.372806319668610E-003 E(0) = 8.665802436502930E-003 + O[T**4] Fermi level shift: -3.297008543807051E-003 P(T) = 2.127780349143250E-003 Entropy shift = 1.091404558706710E-006 P_A(T) = 2.126688944584540E-003 P(0) = 2.127234646863894E-003 + O[T**4] ------------------------------- structure 9 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.87000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.935000 2.935000 2.935000 PRIMITIVE LATTICE VECTOR NO. 2 2.935000 -2.935000 2.935000 PRIMITIVE LATTICE VECTOR NO. 3 2.935000 2.935000 -2.935000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 101.131001500000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 5.08356912021465 Number of pairs = 168 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.274596439740298 E(T) = 1.947080491539333E-003 S(T) = 0.119356412674611 A(T) = 1.350298428166280E-003 E(0) = 1.648689459852810E-003 + O[T**4] Fermi level shift: -3.002485391531553E-003 P(T) = 7.056697128257371E-004 Entropy shift = -4.075275553906060E-008 P_A(T) = 7.057104655812762E-004 P(0) = 7.056900892035070E-004 + O[T**4] ------------------------------- structure 10 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 5.97000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -2.985000 2.985000 2.985000 PRIMITIVE LATTICE VECTOR NO. 2 2.985000 -2.985000 2.985000 PRIMITIVE LATTICE VECTOR NO. 3 2.985000 2.985000 -2.985000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 106.388086500000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 5.17017166059310 Number of pairs = 168 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.259891598866632 E(T) = 1.219091345293353E-003 S(T) = 0.106959300967203 A(T) = 6.842948404573402E-004 E(0) = 9.516930928753470E-004 + O[T**4] Fermi level shift: -2.482706004089770E-003 P(T) = -3.862093965436940E-004 Entropy shift = 1.820020451381794E-005 P_A(T) = -4.044096010575120E-004 P(0) = -3.953094988006030E-004 + O[T**4] ------------------------------- structure 11 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 6.07000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -3.035000 3.035000 3.035000 PRIMITIVE LATTICE VECTOR NO. 2 3.035000 -3.035000 3.035000 PRIMITIVE LATTICE VECTOR NO. 3 3.035000 3.035000 -3.035000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 111.824271500000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 5.25677420097154 Number of pairs = 168 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.248130095184897 E(T) = 5.921902528953030E-003 S(T) = 9.731041983735550E-002 A(T) = 5.435350429766250E-003 E(0) = 5.678626479359640E-003 + O[T**4] Fermi level shift: -1.965786463334270E-003 P(T) = -1.307797633710723E-003 Entropy shift = -2.018893052530750E-007 P_A(T) = -1.307595744405470E-003 P(0) = -1.307696689058100E-003 + O[T**4] ------------------------------- structure 12 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 6.17000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -3.085000 3.085000 3.085000 PRIMITIVE LATTICE VECTOR NO. 2 3.085000 -3.085000 3.085000 PRIMITIVE LATTICE VECTOR NO. 3 3.085000 3.085000 -3.085000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 117.442556500000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 5.34337674134999 Number of pairs = 168 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.237522667979389 E(T) = 1.535270472058730E-002 S(T) = 9.153409684723193E-002 A(T) = 1.489503423635112E-002 E(0) = 1.512386947846920E-002 + O[T**4] Fermi level shift: -1.703668116745082E-003 P(T) = -2.017850076313590E-003 Entropy shift = 1.178931481457490E-005 P_A(T) = -2.029639391128161E-003 P(0) = -2.023744733720874E-003 + O[T**4] ------------------------------- structure 13 BCC Tungsten 0.000000000000000 electrons above nominal charge Lattice type 2 bcc lattice a = 6.27000 Elastic strain field 0 1 atoms in the calculation 1 KINDS 1 TOTAL ATOMS PRIMITIVE LATTICE VECTOR NO. 1 -3.135000 3.135000 3.135000 PRIMITIVE LATTICE VECTOR NO. 2 3.135000 -3.135000 3.135000 PRIMITIVE LATTICE VECTOR NO. 3 3.135000 3.135000 -3.135000 DISPLACEMENT INDICES 4 4 4 9 BASIS FUNCTIONS ON ATOM KIND 1 Volume= 123.245941500000 ****************************************************************************************** KIND COORDINATES AFTER RESCALING 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Secular equation size = 9 6.00000000000000 electrons in the calculation ATOM 1 KSK = 0 ATOM ****************************************************************************************** FINAL ATOMIC COORDINATES: 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 Minimum distance this configuration = 5.42997928172843 Number of pairs = 168 SPIN= 1 Temperature = 5.000000000000000E-003 EFermi = 0.229194146236679 E(T) = 2.889955475072131E-002 S(T) = 8.417491946992070E-002 A(T) = 2.847868015337171E-002 E(0) = 2.868911745204651E-002 + O[T**4] Fermi level shift: -1.235125602190200E-003 P(T) = -2.629870793185020E-003 Entropy shift = 1.143402819594080E-006 P_A(T) = -2.631014196004610E-003 P(0) = -2.630442494594812E-003 + O[T**4]