[QE-users] About Fe2O3 sysdem FORCE converge

???? via users Thu, 14 Apr 2022 02:09:29 -0700

&nbsp; &nbsp;Dear qe users,&nbsp;I need your help!recently,I am doing CPMD in 
qe for Fe2O3,I have done the following steps:
(1)electron structure optimition
(2)ion structure optimition
I have two questions:
First:
but the second step is failed,the force,etot,ekin are fluctuated,but noe 
converge.and i think it is maybe my initial structure is far from&nbsp;Stable 
structure.So i relax my structure in pw.x,and the n, i use the Optimized cell 
to make a slab&nbsp;Model,then relax this big structure in pw.x too.the i copy 
the atomic position to cp.x do step 1 and 2 above.but the&nbsp; force,etot,ekin 
can ont converge too.and even if i reduce the emass from 400 to 100,they are 
not converged too.if i can relax my sysdem in pw.x and just do md in cp.x?if i 
can do this ,how should i set the relative parameters ,because there are 
smearing and&nbsp;starting_magnetization in pw.x but in cp.x ,they are not 
exist.
second:
&nbsp;as above say,the parameter is not converged,I have got large 
pressure,should i reduce it by vc-cp before md?and the parameter is not 
converge is relative to the pressure?
the following is my input file in cp.x and the evp.file .
&amp;CONTROL
&nbsp; calculation = 'cp',
&nbsp; title = ' MD Simulation' ,
&nbsp; restart_mode = 'reset_counters',
&nbsp;ndr =93,ndw =94,
&nbsp; nstep&nbsp; = 50000,
&nbsp; iprint = 10,
&nbsp; isave&nbsp; = 10,
dt = 1.0,
&nbsp;tstress = .TRUE.,
&nbsp; &nbsp; tprnfor = .TRUE.,
&nbsp; prefix = 'al',
&nbsp; pseudo_dir = '/home/YangQing/111Unose/',
&nbsp; outdir= '/home/YangQing/111Unose/tmp/'
etot_conv_thr=1.0d-6,
ekin_conv_thr=1.0d-7,
forc_conv_thr=1.0d-3
/



&amp;SYSTEM
&nbsp;ibrav= 4, nat= 40, ntyp= 4, celldm(1)=9.672185, celldm(3)=5.861321,&nbsp;
&nbsp; ecutwfc = 40,
&nbsp; ecutrho = 400,
&nbsp; nr1b=20,nr2b=20,nr3b=20
&nbsp; nspin=2,
vdw_corr='DFT-D',&nbsp; &nbsp; &nbsp;
&nbsp;london_s6 = 0.75,
/


&amp;ELECTRONS
electron_dynamics = 'verlet',
electron_velocities='zero',
&nbsp; emass = 100,
&nbsp; emass_cutoff = 2.5,
/


&amp;IONS
ion_dynamics = 'verlet',
&nbsp;ion_velocities='zero',
&nbsp;ion_temperature='nose',
&nbsp;tempw=300,
fnosep=5,
/


ATOMIC_SPECIES
&nbsp; O&nbsp; 15.9994&nbsp; O.pbe-rrkjus.UPF
&nbsp; Fe 55.845&nbsp; &nbsp;Fe.pbe-n-rrkjus_psl.0.2.4.UPF
&nbsp;&nbsp;
ATOMIC_POSITIONS (crystal)
Fe&nbsp; &nbsp; &nbsp; 0.333330000&nbsp; &nbsp;0.666670000&nbsp; 
&nbsp;0.042000000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
O&nbsp; &nbsp; &nbsp; &nbsp; 0.361910000&nbsp; &nbsp;0.028630000&nbsp; 
&nbsp;0.070950000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
O&nbsp; &nbsp; &nbsp; &nbsp; 0.666730000&nbsp; &nbsp;0.638090000&nbsp; 
&nbsp;0.070950000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
O&nbsp; &nbsp; &nbsp; &nbsp; 0.971370000&nbsp; &nbsp;0.333270000&nbsp; 
&nbsp;0.070950000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
Fe&nbsp; &nbsp; &nbsp; 0.000000000&nbsp; &nbsp;0.000000000&nbsp; 
&nbsp;0.099930000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
Fe&nbsp; &nbsp; &nbsp; 0.666670000&nbsp; &nbsp;0.333330000&nbsp; 
&nbsp;0.119570000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
O&nbsp; &nbsp; &nbsp; &nbsp; 0.695250000&nbsp; &nbsp;0.000000000&nbsp; 
&nbsp;0.148540000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
O&nbsp; &nbsp; &nbsp; &nbsp;-0.000000000&nbsp; &nbsp;0.695250000&nbsp; 
&nbsp;0.148540000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
O&nbsp; &nbsp; &nbsp; &nbsp; 0.304750000&nbsp; &nbsp;0.304750000&nbsp; 
&nbsp;0.148540000&nbsp; &nbsp; 0&nbsp; &nbsp;0&nbsp; &nbsp;0
Fe&nbsp; &nbsp; &nbsp; 0.333337492&nbsp; &nbsp;0.666622327&nbsp; 
&nbsp;0.171721829
Fe&nbsp; &nbsp; &nbsp; 0.000025879&nbsp; -0.000216278&nbsp; &nbsp;0.209897303
O&nbsp; &nbsp; &nbsp; &nbsp; 0.638436173&nbsp; &nbsp;0.666710684&nbsp; 
&nbsp;0.224754937
O&nbsp; &nbsp; &nbsp; &nbsp; 0.028617572&nbsp; &nbsp;0.361417637&nbsp; 
&nbsp;0.224724973
O&nbsp; &nbsp; &nbsp; &nbsp; 0.333086051&nbsp; &nbsp;0.971185926&nbsp; 
&nbsp;0.224715874









evp:#&nbsp; &nbsp;nfi&nbsp; &nbsp; time(ps)&nbsp; &nbsp; &nbsp; &nbsp; 
ekinc&nbsp; &nbsp; &nbsp; &nbsp; T_cell(K)&nbsp; &nbsp; &nbsp;Tion(K)&nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; etot&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp;enthal&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;econs&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;econt&nbsp; 
&nbsp; &nbsp; &nbsp; &nbsp; Volume&nbsp; &nbsp; &nbsp; &nbsp; 
Pressure(GPa)&nbsp; &nbsp; &nbsp; &nbsp; EXX&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp; &nbsp;EVDW
&nbsp; &nbsp; &nbsp; 1&nbsp; 1.209442E-05&nbsp; 4.427985E-10&nbsp; 
0.000000E+00&nbsp; 6.013527E-05&nbsp; &nbsp; &nbsp; &nbsp;-655.53321568&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53321568&nbsp; &nbsp; &nbsp; &nbsp;-655.53321567&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53321567&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07740
&nbsp; &nbsp; &nbsp; 2&nbsp; 2.418884E-05&nbsp; 1.959757E-06&nbsp; 
0.000000E+00&nbsp; 4.789356E-04&nbsp; &nbsp; &nbsp; &nbsp;-655.53214040&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53214040&nbsp; &nbsp; &nbsp; &nbsp;-655.53214033&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53213837&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08119
&nbsp; &nbsp; &nbsp; 3&nbsp; 3.628326E-05&nbsp; 5.101158E-06&nbsp; 
0.000000E+00&nbsp; 1.228347E-03&nbsp; &nbsp; &nbsp; &nbsp;-655.53093436&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53093436&nbsp; &nbsp; &nbsp; &nbsp;-655.53093418&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53092908&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08116
&nbsp; &nbsp; &nbsp; 4&nbsp; 4.837769E-05&nbsp; 5.515293E-06&nbsp; 
0.000000E+00&nbsp; 2.182674E-03&nbsp; &nbsp; &nbsp; &nbsp;-655.52863322&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52863322&nbsp; &nbsp; &nbsp; &nbsp;-655.52863291&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52862740&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.15026
&nbsp; &nbsp; &nbsp; 5&nbsp; 6.047211E-05&nbsp; 3.388820E-06&nbsp; 
0.000000E+00&nbsp; 3.273201E-03&nbsp; &nbsp; &nbsp; &nbsp;-655.53321606&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53321606&nbsp; &nbsp; &nbsp; &nbsp;-655.53321560&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53321221&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.04469
&nbsp; &nbsp; &nbsp; 6&nbsp; 7.256653E-05&nbsp; 1.435772E-06&nbsp; 
0.000000E+00&nbsp; 4.470802E-03&nbsp; &nbsp; &nbsp; &nbsp;-655.53321624&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53321624&nbsp; &nbsp; &nbsp; &nbsp;-655.53321560&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53321416&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09025
&nbsp; &nbsp; &nbsp; 7&nbsp; 8.466095E-05&nbsp; 2.044603E-06&nbsp; 
0.000000E+00&nbsp; 5.725044E-03&nbsp; &nbsp; &nbsp; &nbsp;-655.53338089&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53338089&nbsp; &nbsp; &nbsp; &nbsp;-655.53338008&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53337803&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09962
&nbsp; &nbsp; &nbsp; 8&nbsp; 9.675537E-05&nbsp; 3.689591E-06&nbsp; 
0.000000E+00&nbsp; 6.993080E-03&nbsp; &nbsp; &nbsp; &nbsp;-655.52937989&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52937989&nbsp; &nbsp; &nbsp; &nbsp;-655.52937889&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52937520&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10591
&nbsp; &nbsp; &nbsp; 9&nbsp; 1.088498E-04&nbsp; 4.726224E-06&nbsp; 
0.000000E+00&nbsp; 8.188382E-03&nbsp; &nbsp; &nbsp; &nbsp;-655.53095833&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53095833&nbsp; &nbsp; &nbsp; &nbsp;-655.53095716&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53095244&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08397
&nbsp; &nbsp; &nbsp;10&nbsp; 1.209442E-04&nbsp; 7.320059E-06&nbsp; 
0.000000E+00&nbsp; 9.360416E-03&nbsp; &nbsp; &nbsp; &nbsp;-655.53191675&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53191675&nbsp; &nbsp; &nbsp; &nbsp;-655.53191542&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53190810&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09711
&nbsp; &nbsp; &nbsp;11&nbsp; 1.330386E-04&nbsp; 8.601086E-06&nbsp; 
0.000000E+00&nbsp; 1.053273E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52742896&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52742896&nbsp; &nbsp; &nbsp; &nbsp;-655.52742746&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52741886&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.12524
&nbsp; &nbsp; &nbsp;12&nbsp; 1.451331E-04&nbsp; 7.561896E-06&nbsp; 
0.000000E+00&nbsp; 1.164961E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52598326&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52598326&nbsp; &nbsp; &nbsp; &nbsp;-655.52598160&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52597404&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.13785
&nbsp; &nbsp; &nbsp;13&nbsp; 1.572275E-04&nbsp; 5.951578E-06&nbsp; 
0.000000E+00&nbsp; 1.269513E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53363814&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53363814&nbsp; &nbsp; &nbsp; &nbsp;-655.53363633&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53363038&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.05652
&nbsp; &nbsp; &nbsp;14&nbsp; 1.693219E-04&nbsp; 4.943946E-06&nbsp; 
0.000000E+00&nbsp; 1.369268E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53100753&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53100753&nbsp; &nbsp; &nbsp; &nbsp;-655.53100558&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53100064&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.12477
&nbsp; &nbsp; &nbsp;15&nbsp; 1.814163E-04&nbsp; 5.352309E-06&nbsp; 
0.000000E+00&nbsp; 1.462611E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53034805&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53034805&nbsp; &nbsp; &nbsp; &nbsp;-655.53034597&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53034061&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07976
&nbsp; &nbsp; &nbsp;16&nbsp; 1.935107E-04&nbsp; 5.297096E-06&nbsp; 
0.000000E+00&nbsp; 1.545432E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53341503&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53341503&nbsp; &nbsp; &nbsp; &nbsp;-655.53341283&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53340753&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08453
&nbsp; &nbsp; &nbsp;17&nbsp; 2.056052E-04&nbsp; 5.017530E-06&nbsp; 
0.000000E+00&nbsp; 1.620779E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53580260&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53580260&nbsp; &nbsp; &nbsp; &nbsp;-655.53580029&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53579527&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08137
&nbsp; &nbsp; &nbsp;18&nbsp; 2.176996E-04&nbsp; 5.040684E-06&nbsp; 
0.000000E+00&nbsp; 1.689894E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53329933&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53329933&nbsp; &nbsp; &nbsp; &nbsp;-655.53329692&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53329188&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07388
&nbsp; &nbsp; &nbsp;19&nbsp; 2.297940E-04&nbsp; 6.391033E-06&nbsp; 
0.000000E+00&nbsp; 1.757475E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53495278&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53495278&nbsp; &nbsp; &nbsp; &nbsp;-655.53495028&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53494389&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.06434
&nbsp; &nbsp; &nbsp;20&nbsp; 2.418884E-04&nbsp; 6.244264E-06&nbsp; 
0.000000E+00&nbsp; 1.819279E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53219962&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53219962&nbsp; &nbsp; &nbsp; &nbsp;-655.53219703&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53219078&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09528
&nbsp; &nbsp; &nbsp;21&nbsp; 2.539829E-04&nbsp; 4.887425E-06&nbsp; 
0.000000E+00&nbsp; 1.874105E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53220327&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53220327&nbsp; &nbsp; &nbsp; &nbsp;-655.53220060&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53219571&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09117
&nbsp; &nbsp; &nbsp;22&nbsp; 2.660773E-04&nbsp; 4.769317E-06&nbsp; 
0.000000E+00&nbsp; 1.926632E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52540383&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52540383&nbsp; &nbsp; &nbsp; &nbsp;-655.52540108&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52539631&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.14288
&nbsp; &nbsp; &nbsp;23&nbsp; 2.781717E-04&nbsp; 4.377049E-06&nbsp; 
0.000000E+00&nbsp; 1.976052E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52799266&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52799266&nbsp; &nbsp; &nbsp; &nbsp;-655.52798984&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52798546&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10798
&nbsp; &nbsp; &nbsp;24&nbsp; 2.902661E-04&nbsp; 4.759776E-06&nbsp; 
0.000000E+00&nbsp; 2.019745E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52720597&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52720597&nbsp; &nbsp; &nbsp; &nbsp;-655.52720309&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52719833&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.11863
&nbsp; &nbsp; &nbsp;25&nbsp; 3.023605E-04&nbsp; 4.775946E-06&nbsp; 
0.000000E+00&nbsp; 2.057815E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53230039&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53230039&nbsp; &nbsp; &nbsp; &nbsp;-655.53229746&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53229268&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09109
&nbsp; &nbsp; &nbsp;26&nbsp; 3.144550E-04&nbsp; 4.903412E-06&nbsp; 
0.000000E+00&nbsp; 2.093815E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53240294&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53240294&nbsp; &nbsp; &nbsp; &nbsp;-655.53239995&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53239505&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10384
&nbsp; &nbsp; &nbsp;27&nbsp; 3.265494E-04&nbsp; 6.061038E-06&nbsp; 
0.000000E+00&nbsp; 2.127424E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52820287&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52820287&nbsp; &nbsp; &nbsp; &nbsp;-655.52819984&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52819377&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10803
&nbsp; &nbsp; &nbsp;28&nbsp; 3.386438E-04&nbsp; 6.380108E-06&nbsp; 
0.000000E+00&nbsp; 2.157264E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53020991&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53020991&nbsp; &nbsp; &nbsp; &nbsp;-655.53020683&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53020045&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08834
&nbsp; &nbsp; &nbsp;29&nbsp; 3.507382E-04&nbsp; 4.451595E-06&nbsp; 
0.000000E+00&nbsp; 2.182125E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53031110&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53031110&nbsp; &nbsp; &nbsp; &nbsp;-655.53030799&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53030354&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10282
&nbsp; &nbsp; &nbsp;30&nbsp; 3.628326E-04&nbsp; 2.824358E-06&nbsp; 
0.000000E+00&nbsp; 2.201272E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53652820&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53652820&nbsp; &nbsp; &nbsp; &nbsp;-655.53652506&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53652224&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.05545
&nbsp; &nbsp; &nbsp;31&nbsp; 3.749271E-04&nbsp; 5.006324E-06&nbsp; 
0.000000E+00&nbsp; 2.218392E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53541070&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53541070&nbsp; &nbsp; &nbsp; &nbsp;-655.53540754&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53540254&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07392
&nbsp; &nbsp; &nbsp;32&nbsp; 3.870215E-04&nbsp; 7.467492E-06&nbsp; 
0.000000E+00&nbsp; 2.235398E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53120981&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53120981&nbsp; &nbsp; &nbsp; &nbsp;-655.53120663&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53119916&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10841
&nbsp; &nbsp; &nbsp;33&nbsp; 3.991159E-04&nbsp; 6.024380E-06&nbsp; 
0.000000E+00&nbsp; 2.250814E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53512561&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53512561&nbsp; &nbsp; &nbsp; &nbsp;-655.53512241&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53511638&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.06402
&nbsp; &nbsp; &nbsp;34&nbsp; 4.112103E-04&nbsp; 2.797069E-06&nbsp; 
0.000000E+00&nbsp; 2.265119E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53091489&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53091489&nbsp; &nbsp; &nbsp; &nbsp;-655.53091166&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53090886&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10132
&nbsp; &nbsp; &nbsp;35&nbsp; 4.233048E-04&nbsp; 1.524447E-06&nbsp; 
0.000000E+00&nbsp; 2.281375E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52869654&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52869654&nbsp; &nbsp; &nbsp; &nbsp;-655.52869329&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52869177&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.11548
&nbsp; &nbsp; &nbsp;36&nbsp; 4.353992E-04&nbsp; 2.465519E-06&nbsp; 
0.000000E+00&nbsp; 2.294776E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53003366&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53003366&nbsp; &nbsp; &nbsp; &nbsp;-655.53003039&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53002793&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07870
&nbsp; &nbsp; &nbsp;37&nbsp; 4.474936E-04&nbsp; 4.473792E-06&nbsp; 
0.000000E+00&nbsp; 2.305008E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52526350&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52526350&nbsp; &nbsp; &nbsp; &nbsp;-655.52526022&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52525574&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.15059
&nbsp; &nbsp; &nbsp;38&nbsp; 4.595880E-04&nbsp; 7.285398E-06&nbsp; 
0.000000E+00&nbsp; 2.315766E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52711532&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52711532&nbsp; &nbsp; &nbsp; &nbsp;-655.52711202&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52710473&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10529
&nbsp; &nbsp; &nbsp;39&nbsp; 4.716824E-04&nbsp; 7.460645E-06&nbsp; 
0.000000E+00&nbsp; 2.324032E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53130794&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53130794&nbsp; &nbsp; &nbsp; &nbsp;-655.53130462&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53129716&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09982
&nbsp; &nbsp; &nbsp;40&nbsp; 4.837769E-04&nbsp; 4.003520E-06&nbsp; 
0.000000E+00&nbsp; 2.326959E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53512477&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53512477&nbsp; &nbsp; &nbsp; &nbsp;-655.53512146&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53511745&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07811
&nbsp; &nbsp; &nbsp;41&nbsp; 4.958713E-04&nbsp; 1.832438E-06&nbsp; 
0.000000E+00&nbsp; 2.331428E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53512552&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53512552&nbsp; &nbsp; &nbsp; &nbsp;-655.53512219&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53512036&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.06948
&nbsp; &nbsp; &nbsp;42&nbsp; 5.079657E-04&nbsp; 1.238105E-06&nbsp; 
0.000000E+00&nbsp; 2.339646E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53092160&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53092160&nbsp; &nbsp; &nbsp; &nbsp;-655.53091826&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53091702&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10187
&nbsp; &nbsp; &nbsp;43&nbsp; 5.200601E-04&nbsp; 1.352936E-06&nbsp; 
0.000000E+00&nbsp; 2.343645E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53006122&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53006122&nbsp; &nbsp; &nbsp; &nbsp;-655.53005788&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53005653&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08527
&nbsp; &nbsp; &nbsp;44&nbsp; 5.321546E-04&nbsp; 3.332193E-06&nbsp; 
0.000000E+00&nbsp; 2.343948E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53212145&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53212145&nbsp; &nbsp; &nbsp; &nbsp;-655.53211811&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53211477&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07134
&nbsp; &nbsp; &nbsp;45&nbsp; 5.442490E-04&nbsp; 5.903364E-06&nbsp; 
0.000000E+00&nbsp; 2.345045E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53606091&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53606091&nbsp; &nbsp; &nbsp; &nbsp;-655.53605757&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53605167&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07530
&nbsp; &nbsp; &nbsp;46&nbsp; 5.563434E-04&nbsp; 6.310505E-06&nbsp; 
0.000000E+00&nbsp; 2.346936E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53025878&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53025878&nbsp; &nbsp; &nbsp; &nbsp;-655.53025543&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53024912&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09928
&nbsp; &nbsp; &nbsp;47&nbsp; 5.684378E-04&nbsp; 5.420946E-06&nbsp; 
0.000000E+00&nbsp; 2.351109E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52548923&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52548923&nbsp; &nbsp; &nbsp; &nbsp;-655.52548587&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52548045&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.13552
&nbsp; &nbsp; &nbsp;48&nbsp; 5.805322E-04&nbsp; 4.025246E-06&nbsp; 
0.000000E+00&nbsp; 2.353505E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52804182&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52804182&nbsp; &nbsp; &nbsp; &nbsp;-655.52803847&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52803444&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10784
&nbsp; &nbsp; &nbsp;49&nbsp; 5.926267E-04&nbsp; 3.029297E-06&nbsp; 
0.000000E+00&nbsp; 2.355489E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52804428&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52804428&nbsp; &nbsp; &nbsp; &nbsp;-655.52804092&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52803789&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.12015
&nbsp; &nbsp; &nbsp;50&nbsp; 6.047211E-04&nbsp; 2.307335E-06&nbsp; 
0.000000E+00&nbsp; 2.356322E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53666405&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53666405&nbsp; &nbsp; &nbsp; &nbsp;-655.53666069&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53665838&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.04918
&nbsp; &nbsp; &nbsp;51&nbsp; 6.168155E-04&nbsp; 2.019064E-06&nbsp; 
0.000000E+00&nbsp; 2.357633E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53109622&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53109622&nbsp; &nbsp; &nbsp; &nbsp;-655.53109286&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53109084&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.13021
&nbsp; &nbsp; &nbsp;52&nbsp; 6.289099E-04&nbsp; 3.131306E-06&nbsp; 
0.000000E+00&nbsp; 2.359641E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53346552&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53346552&nbsp; &nbsp; &nbsp; &nbsp;-655.53346216&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53345902&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.06292
&nbsp; &nbsp; &nbsp;53&nbsp; 6.410043E-04&nbsp; 3.790362E-06&nbsp; 
0.000000E+00&nbsp; 2.355034E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53559430&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53559430&nbsp; &nbsp; &nbsp; &nbsp;-655.53559095&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53558715&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07305
&nbsp; &nbsp; &nbsp;54&nbsp; 6.530988E-04&nbsp; 4.227443E-06&nbsp; 
0.000000E+00&nbsp; 2.350884E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53341864&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53341864&nbsp; &nbsp; &nbsp; &nbsp;-655.53341529&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53341106&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07864
&nbsp; &nbsp; &nbsp;55&nbsp; 6.651932E-04&nbsp; 4.306007E-06&nbsp; 
0.000000E+00&nbsp; 2.351020E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52732289&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52732289&nbsp; &nbsp; &nbsp; &nbsp;-655.52731954&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52731523&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.11989
&nbsp; &nbsp; &nbsp;56&nbsp; 6.772876E-04&nbsp; 3.621355E-06&nbsp; 
0.000000E+00&nbsp; 2.349086E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53045692&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53045692&nbsp; &nbsp; &nbsp; &nbsp;-655.53045357&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53044995&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07747
&nbsp; &nbsp; &nbsp;57&nbsp; 6.893820E-04&nbsp; 3.214427E-06&nbsp; 
0.000000E+00&nbsp; 2.349037E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52831726&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52831726&nbsp; &nbsp; &nbsp; &nbsp;-655.52831391&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52831070&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.12247
&nbsp; &nbsp; &nbsp;58&nbsp; 7.014765E-04&nbsp; 3.788039E-06&nbsp; 
0.000000E+00&nbsp; 2.352621E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52611910&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52611910&nbsp; &nbsp; &nbsp; &nbsp;-655.52611575&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52611196&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.13033
&nbsp; &nbsp; &nbsp;59&nbsp; 7.135709E-04&nbsp; 3.568466E-06&nbsp; 
0.000000E+00&nbsp; 2.353021E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53046176&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53046176&nbsp; &nbsp; &nbsp; &nbsp;-655.53045840&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53045483&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07116
&nbsp; &nbsp; &nbsp;60&nbsp; 7.256653E-04&nbsp; 3.231092E-06&nbsp; 
0.000000E+00&nbsp; 2.351522E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53046480&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53046480&nbsp; &nbsp; &nbsp; &nbsp;-655.53046144&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53045821&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10395
&nbsp; &nbsp; &nbsp;61&nbsp; 7.377597E-04&nbsp; 4.434761E-06&nbsp; 
0.000000E+00&nbsp; 2.351164E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53338605&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53338605&nbsp; &nbsp; &nbsp; &nbsp;-655.53338270&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53337826&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08836
&nbsp; &nbsp; &nbsp;62&nbsp; 7.498541E-04&nbsp; 4.330750E-06&nbsp; 
0.000000E+00&nbsp; 2.345824E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53511115&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53511115&nbsp; &nbsp; &nbsp; &nbsp;-655.53510781&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53510348&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.06426
&nbsp; &nbsp; &nbsp;63&nbsp; 7.619486E-04&nbsp; 4.011318E-06&nbsp; 
0.000000E+00&nbsp; 2.340988E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53661196&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53661196&nbsp; &nbsp; &nbsp; &nbsp;-655.53660863&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53660461&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.05678
&nbsp; &nbsp; &nbsp;64&nbsp; 7.740430E-04&nbsp; 4.319475E-06&nbsp; 
0.000000E+00&nbsp; 2.340095E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53226036&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53226036&nbsp; &nbsp; &nbsp; &nbsp;-655.53225703&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53225271&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10133
&nbsp; &nbsp; &nbsp;65&nbsp; 7.861374E-04&nbsp; 3.267563E-06&nbsp; 
0.000000E+00&nbsp; 2.338367E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53226001&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53226001&nbsp; &nbsp; &nbsp; &nbsp;-655.53225668&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53225341&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08453
&nbsp; &nbsp; &nbsp;66&nbsp; 7.982318E-04&nbsp; 2.078107E-06&nbsp; 
0.000000E+00&nbsp; 2.336908E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52806374&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52806374&nbsp; &nbsp; &nbsp; &nbsp;-655.52806041&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52805833&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.12225
&nbsp; &nbsp; &nbsp;67&nbsp; 8.103262E-04&nbsp; 1.604730E-06&nbsp; 
0.000000E+00&nbsp; 2.336394E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53047646&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53047646&nbsp; &nbsp; &nbsp; &nbsp;-655.53047313&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53047152&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07546
&nbsp; &nbsp; &nbsp;68&nbsp; 8.224207E-04&nbsp; 2.336826E-06&nbsp; 
0.000000E+00&nbsp; 2.335002E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52538738&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52538738&nbsp; &nbsp; &nbsp; &nbsp;-655.52538405&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52538171&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.14914
&nbsp; &nbsp; &nbsp;69&nbsp; 8.345151E-04&nbsp; 4.505088E-06&nbsp; 
0.000000E+00&nbsp; 2.333864E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52990208&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52990208&nbsp; &nbsp; &nbsp; &nbsp;-655.52989875&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52989425&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07714
&nbsp; &nbsp; &nbsp;70&nbsp; 8.466095E-04&nbsp; 5.990235E-06&nbsp; 
0.000000E+00&nbsp; 2.334567E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52833700&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52833700&nbsp; &nbsp; &nbsp; &nbsp;-655.52833367&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52832768&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.11917
&nbsp; &nbsp; &nbsp;71&nbsp; 8.587039E-04&nbsp; 5.269851E-06&nbsp; 
0.000000E+00&nbsp; 2.335165E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52833422&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52833422&nbsp; &nbsp; &nbsp; &nbsp;-655.52833089&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52832562&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10569
&nbsp; &nbsp; &nbsp;72&nbsp; 8.707984E-04&nbsp; 3.015579E-06&nbsp; 
0.000000E+00&nbsp; 2.331952E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53454830&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53454830&nbsp; &nbsp; &nbsp; &nbsp;-655.53454498&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53454196&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.05747
&nbsp; &nbsp; &nbsp;73&nbsp; 8.828928E-04&nbsp; 1.575546E-06&nbsp; 
0.000000E+00&nbsp; 2.327035E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53454929&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53454929&nbsp; &nbsp; &nbsp; &nbsp;-655.53454598&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53454440&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08142
&nbsp; &nbsp; &nbsp;74&nbsp; 8.949872E-04&nbsp; 1.833843E-06&nbsp; 
0.000000E+00&nbsp; 2.323008E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53663145&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53663145&nbsp; &nbsp; &nbsp; &nbsp;-655.53662814&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53662630&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.05816
&nbsp; &nbsp; &nbsp;75&nbsp; 9.070816E-04&nbsp; 2.548989E-06&nbsp; 
0.000000E+00&nbsp; 2.320387E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53002598&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53002598&nbsp; &nbsp; &nbsp; &nbsp;-655.53002268&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53002013&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.12373
&nbsp; &nbsp; &nbsp;76&nbsp; 9.191760E-04&nbsp; 4.021881E-06&nbsp; 
0.000000E+00&nbsp; 2.319888E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53051673&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53051673&nbsp; &nbsp; &nbsp; &nbsp;-655.53051342&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53050940&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.07631
&nbsp; &nbsp; &nbsp;77&nbsp; 9.312705E-04&nbsp; 4.802911E-06&nbsp; 
0.000000E+00&nbsp; 2.319526E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53346663&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53346663&nbsp; &nbsp; &nbsp; &nbsp;-655.53346332&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53345852&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.05437
&nbsp; &nbsp; &nbsp;78&nbsp; 9.433649E-04&nbsp; 4.171698E-06&nbsp; 
0.000000E+00&nbsp; 2.316885E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52934642&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52934642&nbsp; &nbsp; &nbsp; &nbsp;-655.52934312&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52933894&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.11512
&nbsp; &nbsp; &nbsp;79&nbsp; 9.554593E-04&nbsp; 3.452960E-06&nbsp; 
0.000000E+00&nbsp; 2.312571E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52935091&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52935091&nbsp; &nbsp; &nbsp; &nbsp;-655.52934761&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52934416&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10129
&nbsp; &nbsp; &nbsp;80&nbsp; 9.675537E-04&nbsp; 2.301590E-06&nbsp; 
0.000000E+00&nbsp; 2.308280E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53229020&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53229020&nbsp; &nbsp; &nbsp; &nbsp;-655.53228692&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53228461&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09403
&nbsp; &nbsp; &nbsp;81&nbsp; 9.796482E-04&nbsp; 1.349247E-06&nbsp; 
0.000000E+00&nbsp; 2.306465E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53092390&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53092390&nbsp; &nbsp; &nbsp; &nbsp;-655.53092062&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53091927&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09339
&nbsp; &nbsp; &nbsp;82&nbsp; 9.917426E-04&nbsp; 1.531968E-06&nbsp; 
0.000000E+00&nbsp; 2.308952E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52874690&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52874690&nbsp; &nbsp; &nbsp; &nbsp;-655.52874361&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52874208&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.11549
&nbsp; &nbsp; &nbsp;83&nbsp; 1.003837E-03&nbsp; 2.642905E-06&nbsp; 
0.000000E+00&nbsp; 2.312288E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.52836543&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52836543&nbsp; &nbsp; &nbsp; &nbsp;-655.52836214&nbsp; 
&nbsp; &nbsp; &nbsp;-655.52835950&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09702
&nbsp; &nbsp; &nbsp;84&nbsp; 1.015931E-03&nbsp; 3.330172E-06&nbsp; 
0.000000E+00&nbsp; 2.309713E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53110114&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53110114&nbsp; &nbsp; &nbsp; &nbsp;-655.53109785&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53109452&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.09582
&nbsp; &nbsp; &nbsp;85&nbsp; 1.028026E-03&nbsp; 3.702737E-06&nbsp; 
0.000000E+00&nbsp; 2.303432E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53204207&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53204207&nbsp; &nbsp; &nbsp; &nbsp;-655.53203879&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53203509&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.10244
&nbsp; &nbsp; &nbsp;86&nbsp; 1.040120E-03&nbsp; 5.438610E-06&nbsp; 
0.000000E+00&nbsp; 2.302022E-02&nbsp; &nbsp; &nbsp; &nbsp;-655.53204820&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53204820&nbsp; &nbsp; &nbsp; &nbsp;-655.53204492&nbsp; 
&nbsp; &nbsp; &nbsp;-655.53203948&nbsp; 2.138038E+03&nbsp; &nbsp; 
&nbsp;451.08789

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[QE-users] About Fe2O3 sysdem FORCE converge

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