-------------------------------------------------- S T R U C T U R A L I N F O R M A T I O N -------------------------------------------------- SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL MODE OF CALCULATION IS = RELA SELFCONSISTENT CYCLE-NUMBER = 989 NOT EQUIV ATOM Fe LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.250 0.500 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.250 0.750 0.500 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM As LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.250 0.651 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.349 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM O LOCAL ROTATION MATRIX 0.70711 -0.70711 0.00000 0.70711 0.70711 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.750 0.250 0.000 0.00000 -1.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 0.00000 -1.00000 EQUIV ATOM 2 POSITION: 0.250 0.750 0.000 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NOT EQUIV ATOM La LOCAL ROTATION MATRIX 1.00000 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 1 POSITION: 0.250 0.250 0.142 0.00000 1.00000 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 1.00000 EQUIV ATOM 2 POSITION: 0.750 0.750 0.858 -1.00000 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000 0.00000 -1.00000 NON-SPINPOLARIZED CALCULATION allocation of V,clm,clmsp,exc,vxc: 2 MB iff1-3,faciff 60 60 128 2.00000000000000 allocation of cfft,cfft1,ust,fft: 44 MB 1 ------------------------------ M U L T I P O L M O M E N T S ------------------------------ ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 SPHERE MM = 0.269852120 0.000000000 L= 2 M= 0 SPHERE MM = 0.053433983 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.653935772 L= 4 M= 0 SPHERE MM = 0.358629697 0.000000000 L= 4 M= 4 SPHERE MM = 0.220111030 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.107388293 L= 6 M= 0 SPHERE MM = -0.393118024 0.000000000 L= 6 M= 4 SPHERE MM = 0.766559799 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.653935772 L= 4 M=-4 SPHERE MM = 0.220111030 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.107388293 L= 6 M=-4 SPHERE MM = 0.766559799 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.750 0.500 L= 0 M= 0 SPHERE MM = 0.613156700 0.000000000 L= 1 M= 0 SPHERE MM = 0.040668505 0.000000000 L= 2 M= 0 SPHERE MM = 0.012680192 0.000000000 L= 3 M= 0 SPHERE MM = -0.146831283 0.000000000 L= 4 M= 0 SPHERE MM = 0.123910270 0.000000000 L= 4 M= 4 SPHERE MM = -0.066690817 0.000000000 L= 5 M= 0 SPHERE MM = -0.005035013 0.000000000 L= 5 M= 4 SPHERE MM = 0.091846815 0.000000000 L= 6 M= 0 SPHERE MM = -0.050422312 0.000000000 L= 6 M= 4 SPHERE MM = -0.050823401 0.000000000 L= 4 M=-4 SPHERE MM = -0.066690817 0.000000000 L= 5 M=-4 SPHERE MM = 0.091846815 0.000000000 L= 6 M=-4 SPHERE MM = -0.050823401 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.250 0.250 0.651 L= 0 M= 0 SPHERE MM = -0.118867108 0.000000000 L= 2 M= 0 SPHERE MM = 0.028040885 0.000000000 L= -3 M= 2 SPHERE MM = 0.000000000 -0.184439359 L= 4 M= 0 SPHERE MM = 0.119048793 0.000000000 L= 4 M= 4 SPHERE MM = 0.103290746 0.000000000 L= -5 M= 2 SPHERE MM = 0.000000000 0.052504423 L= 6 M= 0 SPHERE MM = -0.139550264 0.000000000 L= 6 M= 4 SPHERE MM = 0.201072471 0.000000000 L= -3 M=-2 SPHERE MM = 0.000000000 0.184439359 L= 4 M=-4 SPHERE MM = 0.103290746 0.000000000 L= -5 M=-2 SPHERE MM = 0.000000000 -0.052504423 L= 6 M=-4 SPHERE MM = 0.201072471 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.750 0.750 0.349 L= 0 M= 0 SPHERE MM = 0.988289666 0.000000000 L= 1 M= 0 SPHERE MM = -0.014248362 0.000000000 L= 2 M= 0 SPHERE MM = 0.004816091 0.000000000 L= 3 M= 0 SPHERE MM = -0.014728005 0.000000000 L= 4 M= 0 SPHERE MM = 0.296407259 0.000000000 L= 4 M= 4 SPHERE MM = -0.173776715 0.000000000 L= 5 M= 0 SPHERE MM = 0.061045058 0.000000000 L= 5 M= 4 SPHERE MM = 0.735189515 0.000000000 L= 6 M= 0 SPHERE MM = -0.530566427 0.000000000 L= 6 M= 4 SPHERE MM = -0.556426212 0.000000000 L= 4 M=-4 SPHERE MM = -0.173776715 0.000000000 L= 5 M=-4 SPHERE MM = 0.735189515 0.000000000 L= 6 M=-4 SPHERE MM = -0.556426212 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.730950002 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.068357849 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.643708714 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.381467997 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.197346835 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.107210594 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.386237308 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.755982242 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.643708714 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.197346835 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.107210594 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.755982242 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.651 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 1.046426017 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.038713001 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.013437689 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.149386378 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.123738295 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.066261385 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.004992088 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.089669770 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.049895598 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.050803796 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.066261385 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.089669770 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.050803796 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.973369299 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.025915224 0.000000000 L= -3 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.177276230 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.114834603 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.099218434 0.000000000 L= -5 M= 2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.051019137 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.138925954 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.200015866 0.000000000 L= -3 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 -0.177276230 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.099218434 0.000000000 L= -5 M=-2 PLANE WAVE MULTIPOLMOMENT = 0.000000000 0.051019137 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.200015866 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.142 L= 0 M= 0 PLANE WAVE MULTIPOLMOMENT = 2.597026050 0.000000000 L= 1 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.007819569 0.000000000 L= 2 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.007176822 0.000000000 L= 3 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.011869319 0.000000000 L= 4 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.303833695 0.000000000 L= 4 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.181478448 0.000000000 L= 5 M= 0 PLANE WAVE MULTIPOLMOMENT = -0.058435045 0.000000000 L= 5 M= 4 PLANE WAVE MULTIPOLMOMENT = -0.702651300 0.000000000 L= 6 M= 0 PLANE WAVE MULTIPOLMOMENT = 0.522360313 0.000000000 L= 6 M= 4 PLANE WAVE MULTIPOLMOMENT = 0.551587789 0.000000000 L= 4 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.181478448 0.000000000 L= 5 M=-4 PLANE WAVE MULTIPOLMOMENT = -0.702651300 0.000000000 L= 6 M=-4 PLANE WAVE MULTIPOLMOMENT = 0.551587789 0.000000000 ATOM= 1 Fe Z=26.00 LM= 8 POSITION= 0.750 0.250 0.500 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.000802122 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.014923866 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.010227058 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.022838300 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.022764195 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.000177699 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.006880716 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.010577556 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.010227058 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.022764195 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.000177699 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.010577556 0.000000000 ATOM= 2 As Z=33.00 LM= 10 POSITION= 0.250 0.250 0.651 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 1.659582718 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = 0.001955504 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.000757498 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = 0.002555095 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.000171975 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = -0.000429432 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = -0.000042925 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.002177045 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000526714 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.000019604 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = -0.000429432 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.002177045 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.000019604 0.000000000 ATOM= 3 O Z= 8.00 LM= 8 POSITION= 0.750 0.250 0.000 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 0.854502191 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = 0.002125661 0.000000000 L= -3 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.007163129 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = 0.004214191 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.004072313 0.000000000 L= -5 M= 2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.001485286 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.000624309 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = 0.001056605 0.000000000 L= -3 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 0.007163129 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.004072313 0.000000000 L= -5 M=-2 PSEUDO MULTIPOLMOMENT = 0.000000000 -0.001485286 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = 0.001056605 0.000000000 ATOM= 4 La Z=57.00 LM= 10 POSITION= 0.250 0.250 0.142 L= 0 M= 0 PSEUDO MULTIPOLMOMENT = 3.585315716 0.000000000 L= 1 M= 0 PSEUDO MULTIPOLMOMENT = -0.006428793 0.000000000 L= 2 M= 0 PSEUDO MULTIPOLMOMENT = -0.002360731 0.000000000 L= 3 M= 0 PSEUDO MULTIPOLMOMENT = -0.002858686 0.000000000 L= 4 M= 0 PSEUDO MULTIPOLMOMENT = -0.007426437 0.000000000 L= 4 M= 4 PSEUDO MULTIPOLMOMENT = 0.007701733 0.000000000 L= 5 M= 0 PSEUDO MULTIPOLMOMENT = 0.002610013 0.000000000 L= 5 M= 4 PSEUDO MULTIPOLMOMENT = 0.032538216 0.000000000 L= 6 M= 0 PSEUDO MULTIPOLMOMENT = -0.008206114 0.000000000 L= 6 M= 4 PSEUDO MULTIPOLMOMENT = -0.004838422 0.000000000 L= 4 M=-4 PSEUDO MULTIPOLMOMENT = 0.007701733 0.000000000 L= 5 M=-4 PSEUDO MULTIPOLMOMENT = 0.032538216 0.000000000 L= 6 M=-4 PSEUDO MULTIPOLMOMENT = -0.004838422 0.000000000 1 ---------------------------------------- C O N V E R G E N C E PARAMETERS ---------------------------------------- CONVERGENCE PARAMETER FOR PSEUDOCHARGE: NCON= 9 MAXIMAL VALUE OF RMT(JATOM)*ABSK(NKK) : RK =28.79901 amass, r0: 55.7999992370605 8.665567264601546E-005 nuc: 1 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55093E+00 :EFG001: EFG = 0.84663 *10**21 V / m**2 V20 TOT/SRF= 0.73320 -0.03493 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.42332 0.00000 0.00000 -0.42332 0.00000 0.00000 0.00000 -0.42332 0.00000 0.00000 -0.42332 0.00000 0.00000 0.00000 0.84663 0.00000 0.00000 0.84663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 amass, r0: 74.9000015258789 9.559009111652138E-005 nuc: 1 ATOMNUMBER= 2 As VCOUL-ZERO = 0.34435E+00 :EFG002: EFG = -1.82279 *10**21 V / m**2 V20 TOT/SRF= -1.57858 -0.02151 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.91139 0.00000 0.00000 0.91139 0.00000 0.00000 0.00000 0.91139 0.00000 0.00000 0.91139 0.00000 0.00000 0.00000 -1.82279 0.00000 0.00000 -1.82279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 amass, r0: 16.0000000000000 5.714245929693208E-005 nuc: 1 ATOMNUMBER= 3 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08079 *10**21 V / m**2 V20 TOT/SRF= 0.93599 -0.09366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.54040 0.00000 0.00000 -0.54040 0.00000 0.00000 0.00000 -0.54040 0.00000 0.00000 -0.54040 0.00000 0.00000 0.00000 1.08079 0.00000 0.00000 1.08079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 amass, r0: 138.899993896484 1.174409824348975E-004 nuc: 14 ATOMNUMBER= 4 La VCOUL-ZERO = 0.90170E-01 :EFG004: EFG = 3.52676 *10**21 V / m**2 V20 TOT/SRF= 3.05426 0.01222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.76338 0.00000 0.00000 -1.76338 0.00000 0.00000 0.00000 -1.76338 0.00000 0.00000 -1.76338 0.00000 0.00000 0.00000 3.52676 0.00000 0.00000 3.52676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 XC-potentials inside spheres (XCPOT1) Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.65677 -0.66063 0.00386 4 -0.66504 -0.66763 0.00259 6 -0.67838 -0.67862 0.00025 8 -0.69092 -0.68880 -0.00212 10 -0.69678 -0.69353 -0.00325 12 -0.69319 -0.69063 -0.00256 14 -0.68185 -0.68145 -0.00040 16 -0.66809 -0.67017 0.00208 18 -0.65813 -0.66180 0.00367 20 -0.65594 -0.65992 0.00398 22 -0.66231 -0.66534 0.00303 24 -0.67486 -0.67575 0.00089 26 -0.68822 -0.68661 -0.00160 28 -0.69617 -0.69304 -0.00313 30 -0.69496 -0.69206 -0.00290 32 -0.68516 -0.68414 -0.00102 34 -0.67140 -0.67290 0.00151 36 -0.65999 -0.66338 0.00339 38 -0.63521 -0.64028 0.00507 40 -0.65006 -0.65579 0.00572 42 -0.69539 -0.69703 0.00164 44 -0.75318 -0.74794 -0.00524 46 -0.79252 -0.78529 -0.00723 48 -0.79723 -0.78998 -0.00726 50 -0.76567 -0.75948 -0.00619 52 -0.70998 -0.70969 -0.00029 54 -0.65870 -0.66413 0.00543 56 -0.63610 -0.64127 0.00517 58 -0.64346 -0.64911 0.00565 60 -0.68165 -0.68500 0.00335 62 -0.73943 -0.73553 -0.00389 64 -0.78558 -0.77848 -0.00710 66 -0.79961 -0.79236 -0.00726 68 -0.77656 -0.76978 -0.00679 70 -0.72486 -0.72265 -0.00220 72 -0.66930 -0.67395 0.00465 74 -0.63883 -0.64424 0.00541 76 -0.62793 -0.62411 -0.00382 78 -0.66921 -0.67407 0.00486 80 -0.76162 -0.76051 -0.00111 82 -0.84815 -0.84873 0.00058 84 -0.88726 -0.89240 0.00514 86 -0.86335 -0.86546 0.00211 88 -0.78608 -0.78421 -0.00187 90 -0.68902 -0.69323 0.00421 92 -0.63309 -0.63214 -0.00094 94 -0.62517 -0.61925 -0.00592 96 -0.65324 -0.65731 0.00408 98 -0.73651 -0.73700 0.00049 100 -0.82990 -0.82911 -0.00079 102 -0.88318 -0.88775 0.00457 104 -0.87514 -0.87865 0.00351 106 -0.80904 -0.80734 -0.00170 108 -0.71187 -0.71437 0.00250 110 -0.64131 -0.64326 0.00195 112 -0.62876 -0.61706 -0.01170 114 -0.64444 -0.64363 -0.00081 116 -0.71969 -0.72007 0.00037 118 -0.82716 -0.82452 -0.00265 120 -0.90257 -0.90721 0.00464 122 -0.91191 -0.91790 0.00599 124 -0.85068 -0.84955 -0.00112 126 -0.74678 -0.74508 -0.00170 128 -0.65655 -0.65844 0.00189 130 -0.62945 -0.61872 -0.01073 132 -0.63649 -0.63203 -0.00446 134 -0.69472 -0.69697 0.00225 136 -0.80153 -0.79814 -0.00340 138 -0.88894 -0.89178 0.00284 140 -0.91666 -0.92337 0.00671 142 -0.87147 -0.87228 0.00082 144 -0.77446 -0.77137 -0.00309 146 -0.67336 -0.67630 0.00295 148 -0.63180 -0.62372 -0.00808 150 -0.66317 -0.66855 0.00538 152 -0.69589 -0.70072 0.00483 154 -0.76480 -0.76241 -0.00239 156 -0.83482 -0.83114 -0.00368 158 -0.86855 -0.86682 -0.00173 160 -0.84779 -0.84469 -0.00310 162 -0.78395 -0.78038 -0.00357 164 -0.71041 -0.71380 0.00339 166 -0.66784 -0.67352 0.00568 168 -0.66048 -0.66560 0.00512 170 -0.68398 -0.68960 0.00562 172 -0.74562 -0.74500 -0.00062 174 -0.81951 -0.81544 -0.00407 176 -0.86498 -0.86298 -0.00200 178 -0.85797 -0.85548 -0.00249 180 -0.80237 -0.79828 -0.00409 182 -0.72721 -0.72866 0.00145 184 -0.67469 -0.68053 0.00583 186 -0.76295 -0.76093 -0.00202 188 -0.75694 -0.75563 -0.00131 190 -0.74687 -0.74809 0.00122 192 -0.74992 -0.75021 0.00030 194 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-0.69655 -0.69335 -0.00320 392 -0.68962 -0.68775 -0.00187 394 -0.67662 -0.67719 0.00057 396 -0.66363 -0.66645 0.00282 398 -0.65629 -0.66022 0.00393 400 -0.65739 -0.66116 0.00377 402 -0.66653 -0.66887 0.00234 404 -0.68012 -0.68005 -0.00008 406 -0.69212 -0.68976 -0.00235 ATOM 1 AT RMT: SIGMA OF V-XC FIT: 0.40038E-02 ATOM 1 LARGEST SIGMA AT R(781)= 2.400 and MAX DIFF: 0.40038E-02 0.11700E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.84699 -0.84705 0.00006 4 -0.84683 -0.84691 0.00009 6 -0.84676 -0.84685 0.00010 8 -0.84689 -0.84697 0.00008 10 -0.84701 -0.84707 0.00006 12 -0.84693 -0.84700 0.00007 14 -0.84678 -0.84687 0.00009 16 -0.84679 -0.84688 0.00009 18 -0.84695 -0.84702 0.00007 20 -0.84701 -0.84707 0.00006 22 -0.84687 -0.84695 0.00008 24 -0.84675 -0.84685 0.00010 26 -0.84685 -0.84693 0.00008 28 -0.84700 -0.84706 0.00006 30 -0.84697 -0.84704 0.00006 32 -0.84681 -0.84690 0.00009 34 -0.84677 -0.84686 0.00009 36 -0.84691 -0.84699 0.00007 38 -0.87831 -0.87789 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-0.84079 -0.84112 0.00033 240 -0.84625 -0.84577 -0.00048 242 -0.84811 -0.84733 -0.00077 244 -0.84339 -0.84334 -0.00005 246 -0.83960 -0.84010 0.00050 248 -0.84266 -0.84272 0.00006 250 -0.84780 -0.84707 -0.00073 252 -0.84686 -0.84628 -0.00058 254 -0.84135 -0.84160 0.00025 256 -0.83997 -0.84042 0.00045 258 -0.84487 -0.84460 -0.00027 260 -0.84071 -0.84094 0.00023 262 -0.83975 -0.83985 0.00010 264 -0.83838 -0.83830 -0.00009 266 -0.83877 -0.83873 -0.00003 268 -0.84029 -0.84047 0.00018 270 -0.84055 -0.84077 0.00021 272 -0.83913 -0.83915 0.00002 274 -0.83828 -0.83818 -0.00010 276 -0.83934 -0.83938 0.00005 278 -0.84064 -0.84086 0.00023 280 -0.84013 -0.84028 0.00016 282 -0.83861 -0.83856 -0.00006 284 -0.83848 -0.83841 -0.00007 286 -0.83994 -0.84007 0.00013 288 -0.84069 -0.84092 0.00023 290 -0.83954 -0.83962 0.00007 292 -0.83832 -0.83822 -0.00010 294 -0.83894 -0.83893 -0.00001 296 -0.84044 -0.84063 0.00020 298 -0.84287 -0.84358 0.00072 300 -0.84292 -0.84262 -0.00030 302 -0.84294 -0.84222 -0.00072 304 -0.84290 -0.84301 0.00011 306 -0.84286 -0.84374 0.00089 308 -0.84288 -0.84327 0.00038 310 -0.84294 -0.84233 -0.00061 312 -0.84293 -0.84241 -0.00052 314 -0.84288 -0.84338 0.00051 316 -0.84286 -0.84371 0.00085 318 -0.84291 -0.84288 -0.00003 320 -0.84294 -0.84220 -0.00075 322 -0.84291 -0.84275 -0.00017 324 -0.84286 -0.84366 0.00079 326 -0.84287 -0.84349 0.00062 328 -0.84293 -0.84251 -0.00042 330 -0.84294 -0.84226 -0.00068 332 -0.84289 -0.84314 0.00025 334 -0.84713 -0.84731 0.00018 336 -0.84722 -0.84710 -0.00011 338 -0.84734 -0.84681 -0.00053 340 -0.84730 -0.84689 -0.00041 342 -0.84717 -0.84722 0.00005 344 -0.84714 -0.84728 0.00013 346 -0.84727 -0.84697 -0.00030 348 -0.84735 -0.84679 -0.00056 350 -0.84725 -0.84701 -0.00024 352 -0.84714 -0.84730 0.00016 354 -0.84718 -0.84719 0.00000 356 -0.84732 -0.84686 -0.00046 358 -0.84733 -0.84683 -0.00050 360 -0.84720 -0.84715 -0.00005 362 -0.84713 -0.84731 0.00018 364 -0.84723 -0.84706 -0.00018 366 -0.84734 -0.84679 -0.00055 368 -0.84729 -0.84693 -0.00036 370 -0.84715 -0.84725 0.00010 372 -0.84925 -0.84946 0.00021 374 -0.84926 -0.84944 0.00018 376 -0.84926 -0.84944 0.00017 378 -0.84926 -0.84945 0.00020 380 -0.84925 -0.84946 0.00022 382 -0.84925 -0.84946 0.00020 384 -0.84926 -0.84944 0.00018 386 -0.84926 -0.84944 0.00018 388 -0.84925 -0.84946 0.00021 390 -0.84925 -0.84946 0.00021 392 -0.84926 -0.84945 0.00019 394 -0.84926 -0.84944 0.00017 396 -0.84926 -0.84945 0.00019 398 -0.84925 -0.84946 0.00021 400 -0.84925 -0.84946 0.00021 402 -0.84926 -0.84944 0.00018 404 -0.84926 -0.84944 0.00017 406 -0.84925 -0.84945 0.00020 ATOM 2 AT RMT: SIGMA OF V-XC FIT: 0.35683E-03 ATOM 2 LARGEST SIGMA AT R(781)= 2.130 and MAX DIFF: 0.35683E-03 0.89770E-03 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.71060 -0.70739 -0.00322 4 -0.71226 -0.70982 -0.00244 6 -0.71464 -0.71412 -0.00052 8 -0.71647 -0.71861 0.00214 10 -0.71718 -0.72087 0.00368 12 -0.71676 -0.71948 0.00272 14 -0.71519 -0.71532 0.00013 16 -0.71284 -0.71076 -0.00208 18 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-0.00838 86 -0.82868 -0.82424 -0.00444 88 -0.74767 -0.75185 0.00417 90 -0.70949 -0.70449 -0.00501 92 -0.69835 -0.69996 0.00161 94 -0.69306 -0.70262 0.00955 96 -0.70271 -0.69863 -0.00408 98 -0.72448 -0.72209 -0.00239 100 -0.78600 -0.78887 0.00288 102 -0.85605 -0.84805 -0.00799 104 -0.84497 -0.83814 -0.00683 106 -0.76496 -0.76994 0.00498 108 -0.71607 -0.71168 -0.00440 110 -0.70077 -0.69877 -0.00200 112 -0.68901 -0.70676 0.01775 114 -0.70054 -0.69838 -0.00216 116 -0.71487 -0.71099 -0.00388 118 -0.77945 -0.78738 0.00793 120 -0.88594 -0.87997 -0.00597 122 -0.89756 -0.89355 -0.00402 124 -0.81106 -0.81291 0.00185 126 -0.72409 -0.72414 0.00004 128 -0.70163 -0.69698 -0.00466 130 -0.69041 -0.70599 0.01559 132 -0.69791 -0.70105 0.00315 134 -0.70743 -0.70239 -0.00503 136 -0.75328 -0.76316 0.00988 138 -0.86750 -0.86098 -0.00652 140 -0.90313 -0.90062 -0.00251 142 -0.84198 -0.83805 -0.00393 144 -0.73563 -0.74173 0.00610 146 -0.70314 -0.69797 -0.00516 148 -0.69394 -0.70389 0.00995 150 -0.70689 -0.70174 -0.00515 152 -0.70543 -0.69635 -0.00908 154 -0.72252 -0.72771 0.00520 156 -0.79128 -0.79866 0.00738 158 -0.85169 -0.84500 -0.00670 160 -0.81443 -0.81563 0.00120 162 -0.73044 -0.74343 0.01298 164 -0.70850 -0.69932 -0.00918 166 -0.70646 -0.69945 -0.00701 168 -0.70686 -0.70341 -0.00345 170 -0.70470 -0.69591 -0.00879 172 -0.71782 -0.71490 -0.00293 174 -0.76666 -0.78008 0.01342 176 -0.84546 -0.83976 -0.00570 178 -0.83294 -0.82970 -0.00324 180 -0.74515 -0.76124 0.01609 182 -0.71318 -0.70541 -0.00777 184 -0.70548 -0.69723 -0.00825 186 -0.74267 -0.74819 0.00552 188 -0.73021 -0.73309 0.00289 190 -0.71528 -0.71164 -0.00365 192 -0.71909 -0.71769 -0.00140 194 -0.73716 -0.74170 0.00454 196 -0.74058 -0.74576 0.00518 198 -0.72303 -0.72346 0.00043 200 -0.71432 -0.71001 -0.00431 202 -0.72532 -0.72663 0.00132 204 -0.74173 -0.74709 0.00537 206 -0.73500 -0.73909 0.00409 208 -0.71752 -0.71526 -0.00226 210 -0.71625 -0.71322 -0.00303 212 -0.73266 -0.73619 0.00354 214 -0.74243 -0.74791 0.00548 216 -0.72773 -0.72988 0.00214 218 -0.71464 -0.71056 -0.00408 220 -0.72094 -0.72045 -0.00049 222 -0.73904 -0.74394 0.00490 224 -0.83998 -0.83529 -0.00470 226 -0.75523 -0.77061 0.01538 228 -0.71557 -0.70972 -0.00585 230 -0.70499 -0.69640 -0.00858 232 -0.70681 -0.70387 -0.00294 234 -0.70601 -0.69828 -0.00773 236 -0.71074 -0.70195 -0.00879 238 -0.73684 -0.75213 0.01529 240 -0.82438 -0.82310 -0.00128 242 -0.84936 -0.84301 -0.00635 244 -0.77889 -0.78949 0.01060 246 -0.72003 -0.72091 0.00088 248 -0.70479 -0.69586 -0.00894 250 -0.70691 -0.70269 -0.00422 252 -0.70675 -0.70063 -0.00612 254 -0.70668 -0.69748 -0.00920 256 -0.72581 -0.73525 0.00944 258 -0.80328 -0.80743 0.00415 260 -0.90381 -0.90151 -0.00230 262 -0.85558 -0.84990 -0.00568 264 -0.74343 -0.75202 0.00859 266 -0.70484 -0.69970 -0.00515 268 -0.69600 -0.70251 0.00652 270 -0.69200 -0.70508 0.01308 272 -0.70216 -0.69711 -0.00506 274 -0.72938 -0.73240 0.00302 276 -0.82697 -0.82564 -0.00133 278 -0.90106 -0.89794 -0.00312 280 -0.87761 -0.87107 -0.00654 282 -0.76536 -0.77501 0.00964 284 -0.71083 -0.70614 -0.00469 286 -0.69945 -0.69963 0.00018 288 -0.68937 -0.70657 0.01720 290 -0.70120 -0.69745 -0.00375 292 -0.71932 -0.71699 -0.00233 294 -0.79495 -0.80008 0.00513 296 -0.89256 -0.88752 -0.00504 298 -0.85119 -0.84365 -0.00754 300 -0.77513 -0.77938 0.00424 302 -0.72008 -0.71648 -0.00360 304 -0.70176 -0.69852 -0.00324 306 -0.69236 -0.70294 0.01058 308 -0.69965 -0.69928 -0.00036 310 -0.71252 -0.70768 -0.00483 312 -0.75576 -0.76072 0.00496 314 -0.83743 -0.83162 -0.00581 316 -0.85951 -0.85126 -0.00825 318 -0.79718 -0.79827 0.00109 320 -0.72929 -0.72850 -0.00079 322 -0.70379 -0.69919 -0.00460 324 -0.69414 -0.70210 0.00796 326 -0.69692 -0.70071 0.00379 328 -0.70706 -0.70204 -0.00501 330 -0.74068 -0.74345 0.00277 332 -0.81887 -0.81611 -0.00276 334 -0.75427 -0.76715 0.01288 336 -0.74292 -0.75316 0.01025 338 -0.72527 -0.72438 -0.00089 340 -0.70979 -0.70348 -0.00630 342 -0.70290 -0.69695 -0.00595 344 -0.70240 -0.69660 -0.00580 346 -0.70707 -0.70073 -0.00634 348 -0.72116 -0.71777 -0.00339 350 -0.73826 -0.74639 0.00813 352 -0.75342 -0.76620 0.01278 354 -0.74733 -0.75896 0.01163 356 -0.72941 -0.73159 0.00217 358 -0.71319 -0.70723 -0.00596 360 -0.70375 -0.69764 -0.00612 362 -0.70216 -0.69647 -0.00570 364 -0.70509 -0.69883 -0.00626 366 -0.71707 -0.71201 -0.00507 368 -0.73372 -0.73906 0.00534 370 -0.75099 -0.76340 0.01241 372 -0.71705 -0.72042 0.00337 374 -0.71590 -0.71706 0.00116 376 -0.71375 -0.71236 -0.00138 378 -0.71148 -0.70864 -0.00285 380 -0.71039 -0.70710 -0.00329 382 -0.71106 -0.70802 -0.00304 384 -0.71314 -0.71127 -0.00187 386 -0.71544 -0.71591 0.00047 388 -0.71687 -0.71984 0.00297 390 -0.71716 -0.72078 0.00362 392 -0.71630 -0.71813 0.00183 394 -0.71435 -0.71353 -0.00082 396 -0.71198 -0.70939 -0.00259 398 -0.71050 -0.70725 -0.00325 400 -0.71073 -0.70756 -0.00317 402 -0.71254 -0.71027 -0.00227 404 -0.71492 -0.71472 -0.00020 406 -0.71662 -0.71907 0.00244 ATOM 3 AT RMT: SIGMA OF V-XC FIT: 0.66535E-02 ATOM 3 LARGEST SIGMA AT R(780)= 2.064 and MAX DIFF: 0.67173E-02 0.17752E-01 Mod.Gauss-Legendre grid of 407 11 x 37 INDEX V-XC FIT DIFFERENCE 2 -0.74142 -0.74081 -0.00061 4 -0.74051 -0.74016 -0.00036 6 -0.74012 -0.73988 -0.00024 8 -0.74088 -0.74042 -0.00046 10 -0.74157 -0.74092 -0.00065 12 -0.74113 -0.74060 -0.00053 14 -0.74023 -0.73995 -0.00027 16 -0.74031 -0.74001 -0.00030 18 -0.74124 -0.74068 -0.00056 20 -0.74154 -0.74090 -0.00064 22 -0.74076 -0.74033 -0.00043 24 -0.74010 -0.73987 -0.00024 26 -0.74063 -0.74024 -0.00039 28 -0.74149 -0.74086 -0.00063 30 -0.74134 -0.74075 -0.00059 32 -0.74041 -0.74008 -0.00033 34 -0.74017 -0.73991 -0.00026 36 -0.74101 -0.74051 -0.00050 38 -0.75975 -0.76467 0.00492 40 -0.75577 -0.75575 -0.00002 42 -0.74843 -0.74306 -0.00537 44 -0.75081 -0.74664 -0.00418 46 -0.75810 -0.76084 0.00274 48 -0.75914 -0.76324 0.00410 50 -0.75283 -0.75005 -0.00278 52 -0.74774 -0.74209 -0.00564 54 -0.75385 -0.75193 -0.00192 56 -0.75948 -0.76403 0.00455 58 -0.75742 -0.75929 0.00188 60 -0.74989 -0.74520 -0.00469 62 -0.74908 -0.74399 -0.00509 64 -0.75664 -0.75758 0.00095 66 -0.75968 -0.76451 0.00483 68 -0.75484 -0.75384 -0.00099 70 -0.74797 -0.74242 -0.00556 72 -0.75181 -0.74827 -0.00353 74 -0.75868 -0.76216 0.00348 76 -0.80920 -0.81403 0.00483 78 -0.76009 -0.76365 0.00355 80 -0.74605 -0.74242 -0.00363 82 -0.77693 -0.78386 0.00693 84 -0.81945 -0.82255 0.00309 86 -0.79049 -0.79741 0.00692 88 -0.74962 -0.74813 -0.00149 90 -0.75242 -0.75250 0.00008 92 -0.79725 -0.80362 0.00637 94 -0.81731 -0.82079 0.00348 96 -0.77067 -0.77691 0.00623 98 -0.74531 -0.74124 -0.00407 100 -0.76503 -0.77010 0.00508 102 -0.81384 -0.81793 0.00408 104 -0.80358 -0.80922 0.00564 106 -0.75590 -0.75772 0.00183 108 -0.74749 -0.74474 -0.00276 110 -0.78362 -0.79076 0.00714 112 -0.87773 -0.86127 -0.01646 114 -0.81125 -0.81127 0.00002 116 -0.74359 -0.74019 -0.00340 118 -0.75782 -0.76025 0.00242 120 -0.84889 -0.83978 -0.00912 122 -0.86701 -0.85323 -0.01378 124 -0.77476 -0.77937 0.00461 126 -0.73994 -0.73479 -0.00514 128 -0.78576 -0.78987 0.00411 130 -0.87293 -0.85766 -0.01527 132 -0.83727 -0.83114 -0.00613 134 -0.75180 -0.75218 0.00038 136 -0.74712 -0.74543 -0.00169 138 -0.82452 -0.82154 -0.00298 140 -0.87653 -0.86036 -0.01616 142 -0.79811 -0.80061 0.00250 144 -0.74118 -0.73661 -0.00457 146 -0.76543 -0.76940 0.00397 148 -0.85892 -0.84721 -0.01171 150 -0.81060 -0.81695 0.00635 152 -0.75604 -0.75907 0.00303 154 -0.73866 -0.73468 -0.00399 156 -0.77201 -0.78228 0.01027 158 -0.82416 -0.82674 0.00258 160 -0.78716 -0.79786 0.01070 162 -0.74461 -0.74124 -0.00337 164 -0.74827 -0.74626 -0.00201 166 -0.79537 -0.80499 0.00963 168 -0.82130 -0.82472 0.00342 170 -0.76576 -0.77430 0.00854 172 -0.73722 -0.73333 -0.00390 174 -0.76050 -0.76648 0.00598 176 -0.81671 -0.82143 0.00472 178 -0.80335 -0.81142 0.00808 180 -0.75206 -0.75226 0.00020 182 -0.74127 -0.73734 -0.00393 184 -0.77923 -0.79021 0.01098 186 -0.76955 -0.76737 -0.00218 188 -0.76267 -0.76107 -0.00160 190 -0.75245 -0.75212 -0.00034 192 -0.75610 -0.75464 -0.00146 194 -0.76629 -0.76466 -0.00163 196 -0.76826 -0.76635 -0.00191 198 -0.75882 -0.75705 -0.00177 200 -0.75128 -0.75144 0.00016 202 -0.76013 -0.75837 -0.00176 204 -0.76896 -0.76691 -0.00205 206 -0.76513 -0.76357 -0.00156 208 -0.75475 -0.75363 -0.00113 210 -0.75351 -0.75278 -0.00073 212 -0.76391 -0.76236 -0.00155 214 -0.76940 -0.76725 -0.00215 216 -0.76141 -0.75973 -0.00168 218 -0.75168 -0.75166 -0.00002 220 -0.75747 -0.75579 -0.00167 222 -0.76735 -0.76560 -0.00176 224 -0.75900 -0.75709 -0.00192 226 -0.77450 -0.77376 -0.00074 228 -0.77955 -0.78078 0.00123 230 -0.76893 -0.76707 -0.00186 232 -0.75581 -0.75427 -0.00154 234 -0.76473 -0.76259 -0.00214 236 -0.77827 -0.77889 0.00062 238 -0.77724 -0.77744 0.00020 240 -0.76267 -0.76053 -0.00214 242 -0.75648 -0.75485 -0.00163 244 -0.77093 -0.76937 -0.00157 246 -0.77981 -0.78117 0.00136 248 -0.77280 -0.77162 -0.00118 250 -0.75756 -0.75580 -0.00177 252 -0.76073 -0.75868 -0.00205 254 -0.77598 -0.77572 -0.00027 256 -0.77904 -0.78001 0.00098 258 -0.76684 -0.76479 -0.00205 260 -0.77531 -0.77692 0.00161 262 -0.78278 -0.78417 0.00139 264 -0.79255 -0.79448 0.00193 266 -0.78988 -0.79157 0.00169 268 -0.77859 -0.78003 0.00145 270 -0.77655 -0.77808 0.00154 272 -0.78727 -0.78880 0.00152 274 -0.79326 -0.79527 0.00201 276 -0.78581 -0.78727 0.00146 278 -0.77587 -0.77744 0.00157 280 -0.77988 -0.78129 0.00141 282 -0.79096 -0.79274 0.00178 284 -0.79186 -0.79372 0.00186 286 -0.78129 -0.78268 0.00139 288 -0.77545 -0.77705 0.00160 290 -0.78430 -0.78572 0.00141 292 -0.79302 -0.79500 0.00198 294 -0.78864 -0.79024 0.00160 296 -0.77746 -0.77896 0.00149 298 -0.78202 -0.78414 0.00212 300 -0.78683 -0.78494 -0.00189 302 -0.78873 -0.78528 -0.00345 304 -0.78495 -0.78462 -0.00033 306 -0.78116 -0.78400 0.00283 308 -0.78365 -0.78440 0.00075 310 -0.78823 -0.78519 -0.00304 312 -0.78784 -0.78512 -0.00272 314 -0.78304 -0.78430 0.00126 316 -0.78134 -0.78403 0.00269 318 -0.78560 -0.78473 -0.00087 320 -0.78884 -0.78530 -0.00353 322 -0.78623 -0.78484 -0.00140 324 -0.78163 -0.78407 0.00244 326 -0.78249 -0.78421 0.00172 328 -0.78737 -0.78504 -0.00233 330 -0.78853 -0.78524 -0.00328 332 -0.78429 -0.78451 0.00022 334 -0.77417 -0.77373 -0.00045 336 -0.77437 -0.77313 -0.00124 338 -0.77452 -0.77228 -0.00225 340 -0.77450 -0.77252 -0.00198 342 -0.77427 -0.77347 -0.00080 344 -0.77421 -0.77363 -0.00058 346 -0.77446 -0.77275 -0.00171 348 -0.77453 -0.77221 -0.00232 350 -0.77443 -0.77287 -0.00156 352 -0.77419 -0.77368 -0.00051 354 -0.77430 -0.77337 -0.00094 356 -0.77451 -0.77242 -0.00209 358 -0.77452 -0.77234 -0.00218 360 -0.77434 -0.77325 -0.00109 362 -0.77418 -0.77372 -0.00046 364 -0.77441 -0.77300 -0.00141 366 -0.77453 -0.77223 -0.00229 368 -0.77448 -0.77263 -0.00185 370 -0.77424 -0.77356 -0.00068 372 -0.76868 -0.77073 0.00205 374 -0.76870 -0.77066 0.00196 376 -0.76871 -0.77063 0.00192 378 -0.76869 -0.77069 0.00199 380 -0.76868 -0.77074 0.00207 382 -0.76869 -0.77071 0.00202 384 -0.76871 -0.77064 0.00193 386 -0.76871 -0.77064 0.00194 388 -0.76869 -0.77072 0.00203 390 -0.76868 -0.77074 0.00206 392 -0.76870 -0.77068 0.00198 394 -0.76871 -0.77063 0.00192 396 -0.76870 -0.77067 0.00197 398 -0.76868 -0.77074 0.00206 400 -0.76868 -0.77072 0.00204 402 -0.76870 -0.77065 0.00195 404 -0.76871 -0.77063 0.00192 406 -0.76869 -0.77070 0.00201 ATOM 4 AT RMT: SIGMA OF V-XC FIT: 0.42142E-02 ATOM 4 LARGEST SIGMA AT R(781)= 2.360 and MAX DIFF: 0.42142E-02 0.16460E-01 SELECTED FOURIERCOEFF. OF V-XC 0 0 0 -0.75293E+00 0.00000E+00 -0.75293E+00 0.00000E+00 0 0 1 -0.85676E-02 0.15308E-16 -0.85676E-02 0.15308E-16 0 0 2 -0.33344E-01 -0.47801E-17 -0.33344E-01 -0.47801E-17 0 0 3 -0.19789E-02 -0.28917E-17 -0.19789E-02 -0.28917E-17 0 0 4 0.37471E-02 0.75557E-17 0.37471E-02 0.75557E-17 0 0 5 -0.63987E-02 0.36417E-17 -0.63987E-02 0.36417E-17 0 0 6 0.33125E-02 -0.86351E-18 0.33125E-02 -0.86351E-18 0 0 7 0.27298E-03 -0.55583E-17 0.27298E-03 -0.55583E-17 0 0 8 0.26083E-02 -0.11287E-16 0.26083E-02 -0.11287E-16 0 0 9 -0.74588E-03 0.56287E-17 -0.74588E-03 0.56287E-17 0 0 10 0.63295E-03 0.71239E-17 0.63295E-03 0.71239E-17 0 0 11 -0.58213E-03 0.93670E-17 -0.58213E-03 0.93670E-17 0 0 12 0.27185E-03 0.13203E-16 0.27185E-03 0.13203E-16 0 0 13 -0.23211E-03 0.10116E-16 -0.23211E-03 0.10116E-16 0 0 14 0.33512E-03 0.11565E-19 0.33512E-03 0.11565E-19 0 0 15 -0.25247E-03 0.35435E-16 -0.25247E-03 0.35435E-16 0 0 16 0.23922E-03 0.15774E-16 0.23922E-03 0.15774E-16 0 0 17 -0.78808E-04 -0.17480E-16 -0.78808E-04 -0.17480E-16 0 0 18 0.51175E-04 -0.17690E-17 0.51175E-04 -0.17690E-17 0 0 19 0.80942E-04 -0.10236E-16 0.80942E-04 -0.10236E-16 0 0 20 -0.35443E-04 -0.27473E-16 -0.35443E-04 -0.27473E-16 0 0 21 0.10137E-04 -0.17411E-17 0.10137E-04 -0.17411E-17 0 0 22 0.78799E-05 0.36177E-17 0.78799E-05 0.36177E-17 0 0 23 -0.16058E-05 0.11701E-16 -0.16058E-05 0.11701E-16 0 0 24 -0.31939E-04 -0.11102E-16 -0.31939E-04 -0.11102E-16 0 0 25 0.23124E-04 0.94836E-17 0.23124E-04 0.94836E-17 0 0 26 -0.24252E-04 0.61679E-19 -0.24252E-04 0.61679E-19 0 0 27 -0.91073E-05 -0.56364E-17 -0.91073E-05 -0.56364E-17 0 0 28 0.13083E-04 -0.24456E-16 0.13083E-04 -0.24456E-16 0 0 29 -0.11012E-04 -0.21183E-16 -0.11012E-04 -0.21183E-16 0 0 30 0.58893E-05 -0.10856E-16 0.58893E-05 -0.10856E-16 0 0 31 0.80885E-06 -0.55892E-17 0.80885E-06 -0.55892E-17 0 0 32 0.90275E-05 0.00000E+00 0.90275E-05 0.00000E+00 0 0 33 -0.10345E-04 0.26503E-16 -0.10345E-04 0.26503E-16 0 0 34 0.18697E-04 0.12583E-16 0.18697E-04 0.12583E-16 0 0 35 -0.14134E-04 0.25977E-17 -0.14134E-04 0.25977E-17 0 0 36 0.12424E-04 -0.18581E-16 0.12424E-04 -0.18581E-16 0 0 37 -0.10935E-04 0.24158E-17 -0.10935E-04 0.24158E-17 0 0 38 0.10366E-04 -0.33307E-17 0.10366E-04 -0.33307E-17 0 0 39 -0.13850E-04 0.92755E-17 -0.13850E-04 0.92755E-17 0 0 40 0.12463E-04 0.11226E-16 0.12463E-04 0.11226E-16 0 0 41 -0.13071E-04 0.32309E-17 -0.13071E-04 0.32309E-17 0 0 42 0.10151E-04 0.11765E-16 0.10151E-04 0.11765E-16 0 0 43 -0.92969E-05 -0.17695E-16 -0.92969E-05 -0.17695E-16 0 0 44 0.90006E-05 -0.75942E-17 0.90006E-05 -0.75942E-17 0 0 45 -0.85522E-05 -0.98105E-17 -0.85522E-05 -0.98105E-17 0 0 46 0.89584E-05 -0.17085E-16 0.89584E-05 -0.17085E-16 0 0 47 -0.76539E-05 -0.10905E-16 -0.76539E-05 -0.10905E-16 0 0 48 0.72329E-05 -0.15774E-16 0.72329E-05 -0.15774E-16 0 0 49 -0.62104E-05 0.15508E-16 -0.62104E-05 0.15508E-16 0 0 50 0.59549E-05 0.13303E-16 0.59549E-05 0.13303E-16 0 0 51 -0.58455E-05 0.13296E-16 -0.58455E-05 0.13296E-16 0 0 52 0.55063E-05 0.16861E-16 0.55063E-05 0.16861E-16 0 0 53 -0.53721E-05 0.10844E-16 -0.53721E-05 0.10844E-16 0 0 54 0.48266E-05 -0.59153E-17 0.48266E-05 -0.59153E-17 0 0 55 -0.46471E-05 0.35043E-17 -0.46471E-05 0.35043E-17 0 0 56 0.44033E-05 0.11256E-16 0.44033E-05 0.11256E-16 0 0 57 -0.43365E-05 -0.17586E-16 -0.43365E-05 -0.17586E-16 0 0 58 0.42784E-05 -0.35404E-16 0.42784E-05 -0.35404E-16 0 0 59 -0.41234E-05 0.46023E-17 -0.41234E-05 0.46023E-17 0 0 60 0.40405E-05 0.29390E-16 0.40405E-05 0.29390E-16 0 0 61 -0.39139E-05 -0.69656E-17 -0.39139E-05 -0.69656E-17 0 0 62 0.38971E-05 0.32567E-16 0.38971E-05 0.32567E-16 0 0 63 -0.38980E-05 -0.35812E-16 -0.38980E-05 -0.35812E-16 0 0 64 0.39013E-05 0.00000E+00 0.39013E-05 0.00000E+00 0 0 65 -0.38980E-05 0.36017E-16 -0.38980E-05 0.36017E-16 0 0 66 0.38971E-05 -0.35188E-16 0.38971E-05 -0.35188E-16 0 0 67 -0.39139E-05 0.71003E-17 -0.39139E-05 0.71003E-17 0 0 68 0.40405E-05 -0.28989E-16 0.40405E-05 -0.28989E-16 0 0 69 -0.41234E-05 -0.46696E-17 -0.41234E-05 -0.46696E-17 0 0 70 0.42784E-05 0.34910E-16 0.42784E-05 0.34910E-16 0 0 71 -0.43365E-05 0.17818E-16 -0.43365E-05 0.17818E-16 0 0 72 0.44033E-05 -0.11164E-16 0.44033E-05 -0.11164E-16 0 0 73 -0.46471E-05 -0.33610E-17 -0.46471E-05 -0.33610E-17 0 0 74 0.48266E-05 0.46259E-17 0.48266E-05 0.46259E-17 0 0 75 -0.53721E-05 -0.11265E-16 -0.53721E-05 -0.11265E-16 0 0 76 0.55063E-05 -0.16858E-16 0.55063E-05 -0.16858E-16 0 0 77 -0.58455E-05 -0.13145E-16 -0.58455E-05 -0.13145E-16 0 0 78 0.59549E-05 -0.14136E-16 0.59549E-05 -0.14136E-16 0 0 79 -0.62104E-05 -0.15797E-16 -0.62104E-05 -0.15797E-16 0 0 80 0.72329E-05 0.15805E-16 0.72329E-05 0.15805E-16 0 0 81 -0.76539E-05 0.10738E-16 -0.76539E-05 0.10738E-16 0 0 82 0.89584E-05 0.18061E-16 0.89584E-05 0.18061E-16 0 0 83 -0.85522E-05 0.93160E-17 -0.85522E-05 0.93160E-17 0 0 84 0.90006E-05 0.81771E-17 0.90006E-05 0.81771E-17 0 0 85 -0.92969E-05 0.17503E-16 -0.92969E-05 0.17503E-16 0 0 86 0.10151E-04 -0.11000E-16 0.10151E-04 -0.11000E-16 0 0 87 -0.13071E-04 -0.34108E-17 -0.13071E-04 -0.34108E-17 0 0 88 0.12463E-04 -0.11102E-16 0.12463E-04 -0.11102E-16 0 0 89 -0.13850E-04 -0.89430E-17 -0.13850E-04 -0.89430E-17 0 0 90 0.10366E-04 0.32690E-17 0.10366E-04 0.32690E-17 0 0 91 -0.10935E-04 -0.31692E-17 -0.10935E-04 -0.31692E-17 0 0 92 0.12424E-04 0.18966E-16 0.12424E-04 0.18966E-16 0 0 93 -0.14134E-04 -0.30490E-17 -0.14134E-04 -0.30490E-17 0 0 94 0.18697E-04 -0.14803E-16 0.18697E-04 -0.14803E-16 0 0 95 -0.10345E-04 -0.27300E-16 -0.10345E-04 -0.27300E-16 0 0 96 0.90275E-05 0.00000E+00 0.90275E-05 0.00000E+00 0 0 97 0.80885E-06 0.57790E-17 0.80885E-06 0.57790E-17 0 0 98 0.58893E-05 0.10609E-16 0.58893E-05 0.10609E-16 0 0 99 -0.11012E-04 0.21472E-16 -0.11012E-04 0.21472E-16 0 0100 0.13083E-04 0.24101E-16 0.13083E-04 0.24101E-16 0 0101 -0.91073E-05 0.58698E-17 -0.91073E-05 0.58698E-17 0 0102 -0.24252E-04 0.86351E-18 -0.24252E-04 0.86351E-18 0 0103 0.23124E-04 -0.95983E-17 0.23124E-04 -0.95983E-17 0 0104 -0.31939E-04 0.11226E-16 -0.31939E-04 0.11226E-16 0 0105 -0.16058E-05 -0.11880E-16 -0.16058E-05 -0.11880E-16 0 0106 0.78799E-05 -0.27910E-17 0.78799E-05 -0.27910E-17 0 0107 0.10137E-04 0.14875E-17 0.10137E-04 0.14875E-17 0 0108 -0.35443E-04 0.27162E-16 -0.35443E-04 0.27162E-16 0 0109 0.80942E-04 0.98959E-17 0.80942E-04 0.98959E-17 0 0110 0.51175E-04 0.16037E-17 0.51175E-04 0.16037E-17 0 0111 -0.78808E-04 0.17267E-16 -0.78808E-04 0.17267E-16 0 0112 0.23922E-03 -0.15805E-16 0.23922E-03 -0.15805E-16 0 0113 -0.25247E-03 -0.36056E-16 -0.25247E-03 -0.36056E-16 0 0114 0.33512E-03 -0.97575E-18 0.33512E-03 -0.97575E-18 0 0115 -0.23211E-03 -0.10250E-16 -0.23211E-03 -0.10250E-16 0 0116 0.27185E-03 -0.13231E-16 0.27185E-03 -0.13231E-16 0 0117 -0.58213E-03 -0.93559E-17 -0.58213E-03 -0.93559E-17 0 0118 0.63295E-03 -0.84133E-17 0.63295E-03 -0.84133E-17 0 0119 -0.74588E-03 -0.62718E-17 -0.74588E-03 -0.62718E-17 0 0120 0.26083E-02 0.10948E-16 0.26083E-02 0.10948E-16 0 0121 0.27298E-03 0.52355E-17 0.27298E-03 0.52355E-17 0 0122 0.33125E-02 -0.49343E-18 0.33125E-02 -0.49343E-18 0 0123 -0.63987E-02 -0.15656E-17 -0.63987E-02 -0.15656E-17 0 0124 0.37471E-02 -0.82342E-17 0.37471E-02 -0.82342E-17 0 0125 -0.19789E-02 0.30881E-17 -0.19789E-02 0.30881E-17 0 0126 -0.33344E-01 0.12829E-16 -0.33344E-01 0.12829E-16 0 0127 -0.85676E-02 -0.12867E-16 -0.85676E-02 -0.12867E-16 v-mean, v0,u0 (6.423898481998121E-002,-1.939461960682400E-017) (3.559801669248200E-003,-1.939461960682400E-017) (577.163144856053,0.000000000000000E+000) 1 ------------------------------ T O T A L E N E R G Y ------------------------------ 1. DENSITY-POTENTIAL INTEGRALS (H) SPHERE= 1 Fe L= 0 : -526.504667 1877.173542 SPHERE CHARGE L= 2 : 0.000186 -0.000023 SPHERE CHARGE L= 3 : 0.007684 0.004907 SPHERE CHARGE L= 4 : 0.000345 0.000198 SPHERE CHARGE L= 4 : 0.000206 0.000002 SPHERE CHARGE L= 5 : 0.000015 0.000018 SPHERE CHARGE L= 6 : 0.000009 0.000006 SPHERE CHARGE L= 6 : 0.000111 0.000124 SPHERE CHARGE TOTAL= -526.496113 SPHERE= 2 Fe L= 0 : -526.504667 1877.173542 SPHERE CHARGE L= 2 : 0.000186 -0.000023 SPHERE CHARGE L= 3 : 0.007684 0.004907 SPHERE CHARGE L= 4 : 0.000345 0.000198 SPHERE CHARGE L= 4 : 0.000206 0.000002 SPHERE CHARGE L= 5 : 0.000015 0.000018 SPHERE CHARGE L= 6 : 0.000009 0.000006 SPHERE CHARGE L= 6 : 0.000111 0.000124 SPHERE CHARGE TOTAL= -526.496113 SPHERE= 3 As L= 0 : -939.910231 3388.482698 SPHERE CHARGE L= 1 : 0.000573 0.000321 SPHERE CHARGE L= 2 : 0.000011 0.000007 SPHERE CHARGE L= 3 : 0.000242 -0.000075 SPHERE CHARGE L= 4 : 0.000106 0.000102 SPHERE CHARGE L= 4 : 0.000058 0.000052 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000047 0.000064 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -939.909187 SPHERE= 4 As L= 0 : -939.910231 3388.482698 SPHERE CHARGE L= 1 : 0.000573 0.000321 SPHERE CHARGE L= 2 : 0.000011 0.000007 SPHERE CHARGE L= 3 : 0.000242 -0.000075 SPHERE CHARGE L= 4 : 0.000106 0.000102 SPHERE CHARGE L= 4 : 0.000058 0.000052 SPHERE CHARGE L= 5 : 0.000000 0.000000 SPHERE CHARGE L= 5 : 0.000047 0.000064 SPHERE CHARGE L= 6 : 0.000002 0.000002 SPHERE CHARGE L= 6 : 0.000005 0.000008 SPHERE CHARGE TOTAL= -939.909187 SPHERE= 5 O L= 0 : -38.140940 88.410870 SPHERE CHARGE L= 2 : 0.000101 0.000119 SPHERE CHARGE L= 3 : 0.004135 0.006471 SPHERE CHARGE L= 4 : 0.000224 0.000335 SPHERE CHARGE L= 4 : 0.000351 0.000536 SPHERE CHARGE L= 5 : 0.000018 0.000025 SPHERE CHARGE L= 6 : 0.000018 0.000022 SPHERE CHARGE L= 6 : 0.000053 0.000059 SPHERE CHARGE TOTAL= -38.136040 SPHERE= 6 O L= 0 : -38.140940 88.410870 SPHERE CHARGE L= 2 : 0.000101 0.000119 SPHERE CHARGE L= 3 : 0.004135 0.006471 SPHERE CHARGE L= 4 : 0.000224 0.000335 SPHERE CHARGE L= 4 : 0.000351 0.000536 SPHERE CHARGE L= 5 : 0.000018 0.000025 SPHERE CHARGE L= 6 : 0.000018 0.000022 SPHERE CHARGE L= 6 : 0.000053 0.000059 SPHERE CHARGE TOTAL= -38.136040 SPHERE= 7 La L= 0 : -3213.297853 13785.679036 SPHERE CHARGE L= 1 : 0.000102 0.000057 SPHERE CHARGE L= 2 : -0.000005 -0.000020 SPHERE CHARGE L= 3 : -0.000035 -0.000275 SPHERE CHARGE L= 4 : -0.000016 -0.000166 SPHERE CHARGE L= 4 : -0.000025 -0.000176 SPHERE CHARGE L= 5 : -0.000001 -0.000003 SPHERE CHARGE L= 5 : 0.000001 -0.000381 SPHERE CHARGE L= 6 : 0.000003 -0.000018 SPHERE CHARGE L= 6 : 0.000004 -0.000045 SPHERE CHARGE TOTAL= -3213.297826 SPHERE= 8 La L= 0 : -3213.297853 13785.679036 SPHERE CHARGE L= 1 : 0.000102 0.000057 SPHERE CHARGE L= 2 : -0.000005 -0.000020 SPHERE CHARGE L= 3 : -0.000035 -0.000275 SPHERE CHARGE L= 4 : -0.000016 -0.000166 SPHERE CHARGE L= 4 : -0.000025 -0.000176 SPHERE CHARGE L= 5 : -0.000001 -0.000003 SPHERE CHARGE L= 5 : 0.000001 -0.000381 SPHERE CHARGE L= 6 : 0.000003 -0.000018 SPHERE CHARGE L= 6 : 0.000004 -0.000045 SPHERE CHARGE TOTAL= -3213.297826 PLANE WAVE CONTRIBUTION TOTAL= -1.027293 2. CONSTANT TERMS (H) SPHERE 1 Fe = -17.525297 SPHERE 2 As = -39.357067 SPHERE 3 O = -0.945033 SPHERE 4 La = -87.185762 -------------------------------------------------------------------------------- TOTAL VALUE = -9581.718782 (H) :DEN : DENSITY INTEGRALS = -19163.437565 :DEN : DENSITY INTEGRALS = -19163.437565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05141 -0.29100 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -0.63481 =====>>> CPU-TIME SUMMARY TOTAL CPU-TIME USED : 4.0 100. PERCENT TIME MULTIPOLMOMENTS: 0.1 2. PERCENT TIME COULOMB POT INT: 0.1 2. PERCENT TIME COULOMB POT RMT: 0.1 2. PERCENT TIME COULOMB POT SPH: 0.1 1. PERCENT TIME XCPOT SPHERES : 2.4 58. PERCENT TIME XCPOT INTERST : 1.2 30. PERCENT TIME TOTAL ENERGY : 0.1 3. PERCENT TIME REAN0, REAN3 : 0.10 0.00 TIME REANALYSE : 0.1 2. PERCENT