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mqtan

Registered: 11/13/07
Posts: 37

Wednesday, November 11 2009 @ 03:15 PM CET

Dear all.

When I changed the maxiter in green.inp from 1 to a larger number, say 2 or 19, the rspt crashed with a allocation fault.

mqtan

Registered: 11/13/07
Posts: 37

Saturday, November 14 2009 @ 02:58 AM CET

My OS:SuSe 9.2
Fortran compiler :ifort 9.1.052

green.inp:
! A is mandatory, [A] is optional, and (A) is sometimes needed.
! Only the setup block and at least on line block are required.
! Comments are indicated by "!"
setup
1 1001 110 100 0.5 ! mesh nmats nmats_log nmats_lin [obnd]
0 0.00400 2 ! readsig T charge_method
2 0.006 0.001 1.e-6 ! maxiter mustep ndelta sigma_acc
0 .false. 0 13.605 ! nlines ORT udef uunit

debug
Hia! dbgstr

verbose
Hia ! verbstr

!calcharm
!150 -2 1.5 ! ndos emin emax
!0.01 ! eim npade

!calcdos
!1001 -1.5 1.5 ! ndos emin emax
!0.01 150 ! eim npade

!calcspec
!1001 -2 2 ! ndos emin emax (EF)
!0.01 150 ! eim npade

line
1 2 1 ! t l e [cc]
2 6.0 1.0 ! U J or F0 F2 F4 (F6)
4 1 1 ! solv DC sigma_mix [symbrk]
Lm 2 -0.1 ! [Parameters]

data:
. 1 . 2 . 3 . 4 . 5 . 6 . 7
fftffffftffffffffftftftfffffffftfffftffffffftffffffffffffffftfffffttffff
(/ 2i6, f6.0, 2i6, 2f6.0, 4l6, i6)
lmax ntype zval . icorr . pmix win wmt f-rel sp-po .
8 1 16 6 02 1. 0.1 t t f t 1
LABEL
(f12.7)
5.41681
(i6)
0
(/ 2f12.0, i6)
W(Ry) dE/W .
0.0025 4. 0
(i6)
1 placeholder for obsolete panel index
(/ i6, 3x, 3i1, i6, 2f6.0, f12.0 /)
ntls ... nsets zwin . log(epst)
3 111 2 16 .0 -38.
T^2 ... ? ... sc t^2 = a/S^2 + b
(f12.0, f5.0, i1, i3, 3x, 3i1, l3, f6.0, i3, 6f12.0)
.300000000 .01 0 101 f .0 0 .0
-2.30000000 .01 0 101 f .0 0 .0
-.600000000 .01 0 101 f .0 0 .0
(3f6.0)
.0 1. 1.
(/ (3f18.0))
R transpose
-.500000000000000 .500000000000000 .500000000000000
.500000000000000 -.500000000000000 .500000000000000
.500000000000000 .500000000000000 -.500000000000000
(/ (3f18.0))
Strain matrix
1.00000000000000 .000000000000000 .000000000000000
.000000000000000 1.00000000000000 .000000000000000
.000000000000000 .000000000000000 1.00000000000000
(/ 3i6, 4x, 2i1, 2i6)
ft1 ft2 ft3 .. diag .
20 20 20 00 1 0
(/ 3f18.0, 5x, a1 // f18.0, i24, f18.0)
axis coord
1.00000000000000 1.00000000000000 .000000000000000 l
field(Ry/bohr) field modulation star spin mix ratio
.000 1 .10
(// 2i8)
TYPE 1: species: 26(0)
natom nharm (L= 0 1 2 3 4 5 6)
1 6 (n= 1 1 2 2 4 4 6)
(/ (24i3))
density exponents
1
basis exponents
5 4 3 2 1 0 0
(/ (3f18.0, 5x, a1))
tau1 tau2 tau3 c
.000000000000000 .000000000000000 .000000000000000 l
(/ i6, 2f12.0, 5x, a1 /)
n S dx coord
539 2.22827 0.025 a
539 2.05308710 0.025 a
(/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12))
Z nc Sinf/S . Sws/S .... ScoFlag
26. 7 1. 1. 1. 10.0 v
n k occ flag
1 -1 2 0
2 -1 2 0
2 1 2 0
2 -2 4 0
3 -1 0 0
3 1 0 0
3 -2 0 0
12 Bases
0 1 1
0 1 2
0 1 3
1 1 1
1 1 2
1 1 3
2 1 1
2 1 2
0 2 1
0 2 2
1 2 1
1 2 2
4 4 3 4 5 6 7 8 9
0 0 0 0 0 0 0 0 0
4 4 3 4 5 6 7 8 9
0 0 0 0 0 0 0 0 0
3 3 4 5 5 6 7 8 9
-1 -1 -1 -1 0 0 0 0 0
3 3 4 5 5 6 7 8 9
-1 -1 -1 -1 0 0 0 0 0

RAPRmake.inc:
## COMPILERS
FHOME =
#FCOMPILER = mpif90
FCOMPILER = ifort -tpp7 -xW -msse2
FCOMPILERFLAGS = -O2
#FCOMPILERFLAGS = -O2 -assume nounderscore -g -traceback
FCPPFLAGS =
#FCPPFLAGS = -Wp,-DMPI
FTARGETARCH =
FORTRANLIBS = -L/opt/intel/fc/9.1.052/lib -lifcore -lsvml -lirc -lifport -limf
#F90COMPILER = mpif90
F90COMPILER = ifort -tpp7 -xW -msse2
F90COMPILERFLAGS = -cpp -extend_source
# icc
#CCOMPILER = mpicc
CCOMPILER = gcc
CCOMPILERFLAGS = -O2
CTARGETARCH =
CPPFLAGS =
#CPPFLAGS = -DMPI
CLOADER =

## LIBRARIES AND INCLUDE DIRECTORIES
LAPACKLIB = -L/usr/lib -L/opt/intel/mkl721/lib/32 -lmkl_lapack -lmkl_ia32 -lguide -lpthread
BLASLIB =
FFTWLIB = ~/lib/libfftw3.a
EXTRALIBS =
#EXTRALIBS = -lmpi_f77
INCLUDEDIRS = -I/usr/include

out:
MPI RSPT
rspt version number: rspt.6.0102221136
MPI Task Configuration
Total MPI tasks: 0
FFT Configuration
single-threaded FFTW3

RSPT
OUTPUT for :
LABEL
time date
22.20 13 Nov 2009

c Parameters (para.glo):
integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar
> , nchpar, norpar, nrppar, nktpar, nttpar, nespar
> , ntlpar, nylpar, optpar, nptpar, ntepar
parameter (
> ncqpar= 4000000
> , ntppar= 1, nclpar= 1
> , nlmpar= 8, nsdpar= 2
> , nthpar= 6, nchpar= 8
> , norpar= 12, nrppar= 539
> , nktpar= 1, nttpar= 0
> , nespar= 2, ntlpar= 3
> , nylpar= 48, optpar= 5000
> )
parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar)
c fix these
integer nftpar, nprpar, nkwpar, newpar, nutpar
parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1)

ntype lm lmwp valence
1 8 6 16.0
warpin warpmt pmix
T T 0.100
fulrel spipol iterations
F T 1
control variables :
+ 1 + 2 + 3 + 4 + 5 + 6 + 7
FFTFFFFFTFFFFFFFFFTFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF

Exchange-Correlation function ...
Hedin-Lundqvist: vonBarth-Hedin interpolation, RPA scaling

ntl . nes . . z zskip log(epst)
3 1 2 1 1 16.0 0.0 -38.000
tail ( t )**2 ( tR )**2 . ? . . .
1 0.3000000 8.8025492 0.000 0 1 0 1
2 -2.3000000 -67.4862103 0.000 0 1 0 1
3 -0.6000000 -17.6050983 0.000 0 1 0 1

Strain matrix:
1.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 1.0000000000000E+00 0.0000000000000E+00
0.0000000000000E+00 0.0000000000000E+00 1.0000000000000E+00

Bravais lattice basis / 5.41680999 ... R(i,j) = R_i(j)
-.500000000000000 .500000000000000 .500000000000000
.500000000000000 -.500000000000000 .500000000000000
.500000000000000 .500000000000000 -.500000000000000

Reciprocal lattice basis * 5.41680999 / twopi ... G(i,j) = G_i(j)
.000000000000000 1.00000000000000 1.00000000000000
1.00000000000000 .000000000000000 1.00000000000000
1.00000000000000 1.00000000000000 .000000000000000

unit cell volume:
.500000000000000 * 5.41680999**3
.119366207318921 * 5.41680999**3 * 4pi/3
(V-V0) / V0 = .000000000

Procedures:
Diagonalization ... 1

Brillouin zone integration ...

Brillouin zone vectors : 1 point sets
set nkbz iwsum
1 1 1

Integration method:
Special points with Fermi smearing ...
kT(mRy) Ecut/kT
2.500 4.000
Spin axis ...
x y z
0.00000000000000 0.00000000000000 1.00000000000000
alpha beta gamma
0.00000000000000 0.00000000000000 0.00000000000000
Field strength Field star Mix Ratio
0.0000 1 0.100000
Type Z e Sites Harmonics
1 26.0 10.00 1 6
S Sco/S Sex/S Sws/S ScoFlag
2.2282700 1.1969323 1.0000000 1.0000000 v
dx r1 Nmt
2.5000000000000E-02 3.211493384E-06 539
G*t/2pi: 1 2 3
0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00
Core Levels : n k occ flag
1 -1 2.000 0
2 -1 2.000 0
2 1 2.000 0
2 -2 4.000 0
3 -1 0.000 0
3 1 0.000 0
3 -2 0.000 0
Valence levels:
p e l spin n i
1 1 0 down 4 0
up 4 0
1 down 4 0
up 4 0
2 down 3 0
up 3 0
3 down 4 0
up 4 0
4 down 5 0
up 5 0
5 down 6 0
up 6 0
6 down 7 0
up 7 0
7 down 8 0
up 8 0
8 down 9 0
up 9 0
2 0 down 3 -1
up 3 -1
1 down 3 -1
up 3 -1
2 down 4 -1
up 4 -1
3 down 5 -1
up 5 -1
4 down 5 0
up 5 0
5 down 6 0
up 6 0
6 down 7 0
up 7 0
7 down 8 0
up 8 0
8 down 9 0
up 9 0

Valence Basis Functions.
Panel Bases MD EV
1 12 60 42
t a l e nuts Din ds bs Din ds bs
1 1 0 1 1
1 1 0 1 2
1 1 0 1 3
1 1 1 1 1
1 1 1 1 2
1 1 1 1 3
1 1 2 1 1
1 1 2 1 2
1 1 0 2 1
1 1 0 2 2
1 1 1 2 1
1 1 1 2 2

unit cell volume: 79.4695606414621
radius of V/N: 2.66708834
muffin tins interstitial v(I)/vcell
46.3438435166294 33.1257171248326 .416835287089153
FT initialization done

Shift unit cell vectors. In Wyckof coordinates, :
a dx dy dz

New unit cell vectors in Wyckoff coordinates:
a x y z
1 .000000000000000 .000000000000000 .000000000000000
Reciprocal lattice read from gvector

Reciprocal lattice:
Group: 16 Grid(-Mi:Mi): M = ( 9, 9, 9)
stars vectors max * S_a
385 4579 55.686019073042
TIME: RLGEN: 0.027m in, 0.000m added, 0.027m total

setchi: this lattice has inversion symmetry
cut on interstitial potential: 0.1110223024625E-15

Bravais lattice:
Group: 16 Grid(-Mi:Mi): M = ( 9, 9, 9)
stars vectors max / S_a
290 3439 18.278843356138
TIME: BLGEN: 0.027m in, 0.000m added, 0.027m total

Nearest neighbors:
(closest site within .952627 * L)
t t(N) d/L 2S/d d( Cool

d(A)
1 1 .86602540378443 .94999993304337 4.69109 2.48242

TIME: COUNTN: 0.027m in, 0.000m added, 0.027m total
TIME: ORDINSTEP: 0.027m in, 0.000m added, 0.027m total
Readpot:
2 spins in the input potential
6 harmonics in the input potential for type 1
385 stars in the input potential

Muffin tin energies

type smt nmt sws nws
1 2.2282700 539 2.2282700 539
Q xl vinf
0.0000000 0.4992087 0.1265670
L n e(c) d(c) e(c) d(c)
0 4 .227329250 .000000000 .909421629 -1.00000000
3 -5.57127849 .000000000 -5.53705501 -6.17533647
1 4 1.07687512 .000000000 1.84388178 -1.09206439
3 -3.16274212 .000000000 -3.07633480 -5.02435201
2 3 .359353574 .000000000 .660245251 -1.81325359
4 2.97370769 .000000000 3.67269258 -1.17620609
3 4 3.33050697 .000000000 4.30806586 -1.37440450
5 10.9775437 .000000000 11.4550924 -1.12051632
4 5 5.81084426 .000000000 7.04743982 -1.43638750
5 6 8.66728574 .000000000 10.1326134 -1.50669591
6 7 11.9414643 .000000000 13.6272250 -1.57720700
7 8 15.6429717 .000000000 17.5465844 -1.64635730
8 9 19.7742931 .000000000 21.8954112 -1.71377853

for panel 1
Energy parameters ... energy reset
| npr(mt) .ne. npr
| | e < e1(ws)
t e l spin n mt E D(mt) | | | e > e2
1 1 0 down 4 4 0.2673448 0.013 - - - -
up 4 4 0.2186660 -0.054 - - * -
1 down 4 4 -1.0061313 2.136 - - * -
up 4 4 -1.1257881 2.139 - - * -
2 down 3 3 0.6435334 -0.883 - - - -
up 3 3 0.5697178 -1.963 - - - -
3 down 4 4 -0.9908837 3.315 - - * -
up 4 4 -1.1038292 3.341 - - * -
4 down 5 5 0.6290807 3.539 - - * -
up 5 5 0.5552107 3.546 - - * -
5 down 6 6 -0.9989369 5.269 - - * -
up 6 6 -1.0952520 5.285 - - * -
6 down 7 7 0.7610081 5.653 - - * -
up 7 7 0.6153721 5.686 - - * -
7 down 8 8 -0.8678064 7.183 - - * -
up 8 8 -1.0353064 7.217 - - * -
8 down 9 9 0.7323325 7.747 - - * -
up 9 9 0.6157219 7.765 - - * -
2 0 down 3 3 -5.5370550 2.458 * - - -
up 3 4 -5.5370550 6.556 * * - -
1 down 3 3 -3.0763348 0.492 * - - -
up 3 4 -3.0763348 10.536 * * - -
2 down 4 4 3.6726926 -1.045 * - - -
up 4 4 3.6726926 -1.308 * - - -
3 down 5 5 11.4550925 -0.915 * - - -
up 5 5 11.4550925 -1.326 * - - -
4 down 5 5 -4.2780698 5.600 - - * -
up 5 5 -4.4529559 5.644 - - * -
5 down 6 6 -3.1950083 6.045 - - * -
up 6 6 -3.3806013 6.090 - - * -
6 down 7 7 -4.2467573 7.236 - - * -
up 7 7 -4.4451463 7.279 - - * -
7 down 8 8 -3.1628728 7.822 - - * -
up 8 8 -3.3528588 7.860 - - * -
8 down 9 9 -4.1889843 8.992 - - * -
up 9 9 -4.3976539 9.031 - - * -
TIME: setene: 0.027m in, 0.001m added, 0.029m total

Interstitial kinetic energy parameters
3 energies
n tsq
1 .300000000
2 -2.29999999
3 -.600000000

Radial functions ...
t l e spin n E u ru'
1 0 1 down 4 .267344782 -.593094736 -.007911462
up 4 .218666033 -.584933700 .031869545
2 down 3 -5.53705501 .189986679 .466973993
up 4 -5.53705501 -.132655879 -.869709660
1 1 down 4 -1.00613125 .715809668 1.52920731
up 4 -1.12578807 .724224226 1.54897056
2 down 3 -3.07633480 -.166407961 -.081945868
up 4 -3.07633480 .061037549 .643078266
2 1 down 3 .643533449 .272599998 -.240646873
up 3 .569717820 .193531397 -.379827054
2 down 4 3.67269258 -.499904372 .522204105
up 4 3.67269258 -.491376771 .642823272
3 1 down 4 -.990883730 .911480984 3.02174129
up 4 -1.10382915 .912393079 3.04875686
2 down 5 11.4550924 -.436475177 .399523164
up 5 11.4550924 -.435363243 .577106281
4 1 down 5 .629080738 .951181631 3.36645902
up 5 .555210694 .950735082 3.37120467
2 down 5 -4.27806978 1.11221006 6.22888959
up 5 -4.45295587 1.11496687 6.29339006
5 1 down 6 -.998936891 1.09828497 5.78686100
up 6 -1.09525196 1.09892438 5.80778931
2 down 6 -3.19500831 1.15451202 6.97942868
up 6 -3.38060132 1.15729774 7.04841648
6 1 down 7 .761008058 1.13661950 6.42559805
up 7 .615372067 1.13847402 6.47320081
2 down 7 -4.24675725 1.24505564 9.00880453
up 7 -4.44514634 1.24765349 9.08158243
7 1 down 8 -.867806398 1.24901221 8.97159996
up 8 -1.03530636 1.25097534 9.02852876
2 down 8 -3.16287283 1.29047891 10.0935404
up 8 -3.35285876 1.29270394 10.1605385
8 1 down 9 .732332496 1.29258841 10.0133015
up 9 .615721858 1.29353579 10.0447602
2 down 9 -4.18898431 1.36999598 12.3187406
up 9 -4.39765390 1.37219474 12.3919090
t l e spin n du/de r(du/de)'
1 0 1 down 4 .011677189 .100038939 .758011089
up 4 .012162083 .102641635 .761641893
2 down 3 1.77951513 -1.27799780 -5.50321152
up 4 1.99302113 -1.34569855 -5.43980444
1 1 down 4 .051650088 .004869926 -.616565800
up 4 .042398782 -.006998593 -.634649785
2 down 3 1.08182706 .923947726 3.15211051
up 4 1.25104504 .989324223 3.06991934
2 1 down 3 .428093354 -.498530132 -1.20645047
up 3 .534966373 -.564131428 -1.21213065
2 down 4 .044278171 .068859892 .825977569
up 4 .036703364 .082240432 .805900237
3 1 down 4 .002129241 -.047445185 -.649627053
up 4 .002147930 -.047547636 -.650723900
2 down 5 .039300628 .009024168 1.02023725
up 5 .037253191 .018180253 1.00702877
4 1 down 5 .001282967 -.039806276 -.612687278
up 5 .001297661 -.039961713 -.613724634
2 down 5 .000520173 -.027365808 -.556683149
up 5 .000515149 -.027238903 -.556171671
5 1 down 6 .000492183 -.027241813 -.552111692
up 6 .000493039 -.027245377 -.552327425
2 down 6 .000365161 -.024095429 -.534309959
up 6 .000361365 -.023980316 -.533757149
6 1 down 7 .000359127 -.024282911 -.532084569
up 7 .000357203 -.024217813 -.531861648
2 down 7 .000207566 -.019396071 -.500698412
up 7 .000205450 -.019308785 -.500149887
7 1 down 8 .000188111 -.018831877 -.494513417
up 8 .000186807 -.018772553 -.494164614
2 down 8 .000153692 -.017345595 -.483340794
up 8 .000152387 -.017280829 -.482896921
8 1 down 9 .000142058 -.016951838 -.478460386
up 9 .000141722 -.016931170 -.478360822
2 down 9 .000098691 -.014624876 -.458968735
up 9 .000097840 -.014570927 -.458523903
TIME: xmt: 0.029m in, 0.002m added, 0.030m total
TIME: CONVOPOT: 0.030m in, 0.008m added, 0.038m total

splitting parameters for structure functions.
Panel nstgm gcut nstrm rcut lmx t2 eta
1 30 5.9145668 30 16.2504300 10 0.3000000 0.6152942
-2.3000000 0.6272764
-0.6000000 0.6353848
TIME: EIGEN: 0.040m in, 0.006m added, 0.045m total

Cpulog for EIGEN:
FC+VI FC junk STRC O+T Int
.00306 .00001 .00004 .00001
O+H Mt Diag
.00134 .00009 .00001
SPACE: EIGEN: 2840I in, 106I added, 2946I total
Electron entropy
T = 394.733466 K
S/k = 1.90951522
N = 16.0000000

SPACE: eigen0: 372I in, 2468I added, 2840I total

statistics
zsk emin z emax
.000000000000000 -5.67135379961049 16.0000000000000 .755797687423008

Eigenvalue sum: -25.4220161467046
fermi energy = 7.5579768742301E-01
D(ef) = 2.6666181995182E+02
eigenvalues within 10.0000000 mRy of E Fermi ... 3

+---------------Brianna----------------+

green_mu = 0.755797687423008
-----------------------------------
Formated input data:
-----------------------------------
setup
1 1001 110 100 0.500 ! mesh nmats nmats_log nmats_lin [obnd]
0 4.00E-03 2 ! readsig TTT charge_method
2 6.0E-03 1.0E-03 1.0E-06 ! maxiter mustep ndelta sigma_acc
1 F 0 13.605 ! nlines ORT udef uunit

debug
Hia

verbose
Hia

line
1 2 1 ! t l e
2 6.0000 1.0000 ! udef U J
4 1 1.0000 0.0000 ! solv DC sigma_mix [symbrk]
Lm 2 -0.1 ! [Parameters]
-----------------------------------
Mats: LambertW serves you a smooth (C1) log mesh, enjoy.
Cycle: Number of electrons : 1.600000000000000E+01
Griffin: checkmat
Should be approximately unity
line= 1 , type= 1 :
l = 2 : Real part
0.9470689517 0.0000000000 0.0000000000 0.0000000000 -0.0045038429
0.0000000000 0.9515727946 0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.9425651087 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000 0.9515727946 0.0000000000
-0.0045038429 0.0000000000 0.0000000000 0.0000000000 0.9470689517
l = 2 : Imag part
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
Selection of the method to calculate the number of electrons:
Method 2 - sum of the GF over the matsubara frequencies plus tail from the last
frequency
Raw Value= (18.7467230045361,0.000000000000000E+000)
Fine Occupation= (15.1513274207145,0.000000000000000E+000)
Raw Value= (-96.2720683628196,0.000000000000000E+000)
Single-Particle Energy= (-40.7572811080964,0.000000000000000E+000)

Run local problem for line = 1

-------------------------------------------------
Solver Interface to Hubbard I
U and J is given, converting it to F0, F2, and F4 using empirical rules.
Hlda:
Real:
0.105078 -0.000001 0.000000 -0.000001 0.055603 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000001 0.049431 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.160958 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000001 0.000000 0.000000 0.049431 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.055603 0.000001 0.000000 0.000001 0.105078 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.070741 -0.000001 0.000000 -0.000001 0.025875
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.095965 0.000000 0.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.044567 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.095965 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.025875 0.000001 0.000000 0.000001 -0.070741
Imag:
0.000000 -0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000001 0.000000 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000001 -0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000001 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 -0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000001 0.000000
Hldamask:
T F F F T F F F F F
F T F F F F F F F F
F F T F F F F F F F
F F F T F F F F F F
T F F F T F F F F F
F F F F F T F F F T
F F F F F F T F F F
F F F F F F F T F F
F F F F F F F F T F
F F F F F T F F F T
Inverse overlap matrix (Checkmat):
Real:
0.947069 0.000000 0.000000 0.000000 -0.004504 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.951573 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.942565 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.951573 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.004504 0.000000 0.000000 0.000000 0.947069 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.976240 0.000000 0.000000 0.000000 -0.001532
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.977773 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.974708 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.977773 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.001532 0.000000 0.000000 0.000000 0.976240
Imag:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Shape of sigma: 10 10 1001
Asorted input data:
nom: 1001
beta: 250.000000000000
verbose,debug: T T
slaterint: 0.441014332965821 0.000000000000000E+000
0.633251349899641 0.000000000000000E+000 0.395782093687276
0.000000000000000E+000 0.000000000000000E+000

Transformed Hlda:
Real:
0.1051 0.0000 0.0000 0.0000 0.0556 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.1610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0556 0.0000 0.0000 0.0000 0.1051 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000-0.0707 0.0000 0.0000 0.0000 0.0259
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0960 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0446 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000-0.0960 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000-0.0707
Imag:
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
New transformed Hldamask:
T F F F T F F F F F
F T F F F F F F F F
F F T F F F F F F F
F F F T F F F F F F
T F F F T F F F F F
F F F F F T F F F T
F F F F F F T F F F
F F F F F F F T F F
F F F F F F F F T F
F F F F F T F F F T
corr2qbasisinit: Blockmask4 rules:
1: -8
2: 0
corr2qbasisinit: One electron basis block partition:
1: -4 -2 0 2 4 -4 -2 0 2 4
2: -1 -1 -1 -1 -1 1 1 1 1 1
corr2qbasisinit: One electron basis block rules:
1: -8
2: 0
corr2qbasisinit: blockmask2:
T F F F T F F F F F
F T F F F F F F F F
F F T F F F F F F F
F F F T F F F F F F
T F F F T F F F F F
F F F F F T F F F T
F F F F F F T F F F
F F F F F F F T F F
F F F F F F F F T F
F F F F F T F F F T
corr2qbasisinit: Number of electrons in the environment at zero Kelvin: 0
corr2qbasisinit: Number of electrons in the environment at beta: 0.000 -> 0
corr2qbasisinit: Calculating states with 1 to 3 number of electrons.

doublecounting: The double counting is based on the configurations m1,m2=
1 2
hatominit: Block, block size: 1 2
hatominit: Block, block size: 2 1
hatominit: Block, block size: 3 1
hatominit: Block, block size: 4 1
hatominit: Block, block size: 5 2
hatominit: Block, block size: 6 1
hatominit: Block, block size: 7 1
hatominit: Block, block size: 8 1
hatominit: Block, block size: 1 3
hatominit: Block, block size: 2 2
hatominit: Block, block size: 3 3
hatominit: Block, block size: 4 2
hatominit: Block, block size: 5 7
hatominit: Block, block size: 6 6
hatominit: Block, block size: 7 6
hatominit: Block, block size: 8 6
hatominit: Block, block size: 9 3
hatominit: Block, block size: 10 2
hatominit: Block, block size: 11 3
hatominit: Block, block size: 12 2
Adjusting the gauge by: enorm = -0.537901463367593
doublecounting: Setting the chemical potential to 0.34128

In the atomic loop. n,nslater,nblock = 1 10 8
hatominit: Block, block size: 1 2
hatominit: Block, block size: 2 1
hatominit: Block, block size: 3 1
hatominit: Block, block size: 4 1
hatominit: Block, block size: 5 2
hatominit: Block, block size: 6 1
hatominit: Block, block size: 7 1
hatominit: Block, block size: 8 1
Groundstateinfo: Quantum numbers of block 1:
1: -4 4
2: -1 -1
Groundstateinfo: Minimum energy: 0.246091
E = 0.246091, |nu_01> =
( 0.7071, 0.0000)| 1 0 0 0 0 0 0 0 0 0>
(-0.7071, 0.0000)| 0 0 0 0 1 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 2:
1: -2
2: -1
Groundstateinfo: Minimum energy: 0.246048
E = 0.246048, |nu_01> =
( 1.0000, 0.0000)| 0 1 0 0 0 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 3:
1: 0
2: -1
Groundstateinfo: Minimum energy: 0.357574
E = 0.357574, |nu_01> =
( 1.0000, 0.0000)| 0 0 1 0 0 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 4:
1: 2
2: -1
Groundstateinfo: Minimum energy: 0.246048
E = 0.246048, |nu_01> =
( 1.0000, 0.0000)| 0 0 0 1 0 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 5:
1: -4 4
2: 1 1
Groundstateinfo: Minimum energy: 0.100000
E = 0.100000, |nu_01> =
( 0.7071, 0.0000)| 0 0 0 0 0 1 0 0 0 0>
(-0.7071, 0.0000)| 0 0 0 0 0 0 0 0 0 1>

Groundstateinfo: Quantum numbers of block 6:
1: -2
2: 1
Groundstateinfo: Minimum energy: 0.100652
E = 0.100652, |nu_01> =
( 1.0000, 0.0000)| 0 0 0 0 0 0 1 0 0 0>

Groundstateinfo: Quantum numbers of block 7:
1: 0
2: 1
Groundstateinfo: Minimum energy: 0.152050
E = 0.152050, |nu_01> =
( 1.0000, 0.0000)| 0 0 0 0 0 0 0 1 0 0>

Groundstateinfo: Quantum numbers of block 8:
1: 2
2: 1
Groundstateinfo: Minimum energy: 0.100652
E = 0.100652, |nu_01> =
( 1.0000, 0.0000)| 0 0 0 0 0 0 0 0 1 0>

In the atomic loop. n,nslater,nblock = 2 45 12
hatominit: Block, block size: 1 3
hatominit: Block, block size: 2 2
hatominit: Block, block size: 3 3
hatominit: Block, block size: 4 2
hatominit: Block, block size: 5 7
hatominit: Block, block size: 6 6
hatominit: Block, block size: 7 6
hatominit: Block, block size: 8 6
hatominit: Block, block size: 9 3
hatominit: Block, block size: 10 2
hatominit: Block, block size: 11 3
hatominit: Block, block size: 12 2
Groundstateinfo: Quantum numbers of block 1:
1: -6 2
2: -2 -2
Groundstateinfo: Minimum energy: 0.296294
E = 0.296294, |nu_01> =
( 0.7724, 0.0000)| 1 1 0 0 0 0 0 0 0 0>
( 0.5987, 0.0000)| 0 1 0 0 1 0 0 0 0 0>
( 0.2122, 0.0000)| 0 0 1 1 0 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 2:
1: -4 4
2: -2 -2
Groundstateinfo: Minimum energy: 0.395313
E = 0.395313, |nu_01> =
( 0.7071, 0.0000)| 1 0 1 0 0 0 0 0 0 0>
( 0.7071, 0.0000)| 0 0 1 0 1 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 3:
1: -2 6
2: -2 -2
Groundstateinfo: Minimum energy: 0.296294
E = 0.296294, |nu_01> =
( 0.5987, 0.0000)| 1 0 0 1 0 0 0 0 0 0>
( 0.2122, 0.0000)| 0 1 1 0 0 0 0 0 0 0>
( 0.7724, 0.0000)| 0 0 0 1 1 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 4:
1: 0
2: -2
Groundstateinfo: Minimum energy: 0.296243
E = 0.296243, |nu_01> =
( 0.2453, 0.0000)| 1 0 0 0 1 0 0 0 0 0>
( 0.9694, 0.0000)| 0 1 0 1 0 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 5:
1: -8 0 8
2: 0 0 0
Groundstateinfo: Minimum energy: 0.148429
E = 0.148429, |nu_01> =
( 0.0258, 0.0000)| 1 0 0 0 0 1 0 0 0 0>
( 0.2036, 0.0000)| 1 0 0 0 0 0 0 0 0 1>
( 0.6767, 0.0000)| 0 1 0 0 0 0 0 0 1 0>
(-0.6767, 0.0000)| 0 0 0 1 0 0 1 0 0 0>
(-0.2036, 0.0000)| 0 0 0 0 1 1 0 0 0 0>
(-0.0258, 0.0000)| 0 0 0 0 1 0 0 0 0 1>

Groundstateinfo: Quantum numbers of block 6:
1: -6 2
2: 0 0
Groundstateinfo: Minimum energy: 0.148186
E = 0.148186, |nu_01> =
( 0.5402, 0.0000)| 1 0 0 0 0 0 1 0 0 0>
(-0.5609, 0.0000)| 0 1 0 0 0 1 0 0 0 0>
( 0.3991, 0.0000)| 0 1 0 0 0 0 0 0 0 1>
( 0.1530, 0.0000)| 0 0 1 0 0 0 0 0 1 0>
(-0.1980, 0.0000)| 0 0 0 1 0 0 0 1 0 0>
(-0.4145, 0.0000)| 0 0 0 0 1 0 1 0 0 0>

Groundstateinfo: Quantum numbers of block 7:
1: -4 4
2: 0 0
Groundstateinfo: Minimum energy: 0.212396
E = 0.212396, |nu_01> =
(-0.5993, 0.0000)| 1 0 0 0 0 0 0 1 0 0>
( 0.0739, 0.0000)| 0 1 0 0 0 0 1 0 0 0>
( 0.3679, 0.0000)| 0 0 1 0 0 1 0 0 0 0>
(-0.3679, 0.0000)| 0 0 1 0 0 0 0 0 0 1>
(-0.0739, 0.0000)| 0 0 0 1 0 0 0 0 1 0>
( 0.5993, 0.0000)| 0 0 0 0 1 0 0 1 0 0>

Groundstateinfo: Quantum numbers of block 8:
1: -2 6
2: 0 0
Groundstateinfo: Minimum energy: 0.148186
E = 0.148186, |nu_01> =
( 0.4145, 0.0000)| 1 0 0 0 0 0 0 0 1 0>
( 0.1980, 0.0000)| 0 1 0 0 0 0 0 1 0 0>
(-0.1530, 0.0000)| 0 0 1 0 0 0 1 0 0 0>
(-0.3991, 0.0000)| 0 0 0 1 0 1 0 0 0 0>
( 0.5609, 0.0000)| 0 0 0 1 0 0 0 0 0 1>
(-0.5402, 0.0000)| 0 0 0 0 1 0 0 0 1 0>

Groundstateinfo: Quantum numbers of block 9:
1: -6 2
2: 2 2
Groundstateinfo: Minimum energy: 0.000000
E = 0.000000, |nu_01> =
( 0.7846, 0.0000)| 0 0 0 0 0 1 1 0 0 0>
( 0.5511, 0.0000)| 0 0 0 0 0 0 1 0 0 1>
( 0.2841, 0.0000)| 0 0 0 0 0 0 0 1 1 0>

Groundstateinfo: Quantum numbers of block 10:
1: -4 4
2: 2 2
Groundstateinfo: Minimum energy: 0.043697
E = 0.043697, |nu_01> =
( 0.7071, 0.0000)| 0 0 0 0 0 1 0 1 0 0>
( 0.7071, 0.0000)| 0 0 0 0 0 0 0 1 0 1>

Groundstateinfo: Quantum numbers of block 11:
1: -2 6
2: 2 2
Groundstateinfo: Minimum energy: 0.000000
E = 0.000000, |nu_01> =
( 0.5511, 0.0000)| 0 0 0 0 0 1 0 0 1 0>
( 0.2841, 0.0000)| 0 0 0 0 0 0 1 1 0 0>
( 0.7846, 0.0000)| 0 0 0 0 0 0 0 0 1 1>

Groundstateinfo: Quantum numbers of block 12:
1: 0
2: 2
Groundstateinfo: Minimum energy: 0.000485
E = 0.000485, |nu_01> =
( 0.3313, 0.0000)| 0 0 0 0 0 1 0 0 0 1>
( 0.9435, 0.0000)| 0 0 0 0 0 0 1 0 1 0>

makegreen: Check: Taking the trace over this configuration
ii Z*Tr(rho) Tr(c^dagger_ii c_ii)
1 0.00000000 9.00000000
2 0.00000000 9.00000000
3 0.00000000 9.00000000
4 0.00000000 9.00000000
5 0.00000000 9.00000000
6 1.01656304 9.00000000
7 1.78852124 9.00000000
8 0.16139740 9.00000000
9 1.78852124 9.00000000
10 1.01656304 9.00000000
Theoretical value of Tr(c^dagger_ii c_ii) = 9

In the atomic loop. n,nslater,nblock = 3 120 16
hatominit: Block, block size: 1 3
hatominit: Block, block size: 2 2
hatominit: Block, block size: 3 3
hatominit: Block, block size: 4 13
hatominit: Block, block size: 5 12
hatominit: Block, block size: 6 13
hatominit: Block, block size: 7 12
hatominit: Block, block size: 8 2
hatominit: Block, block size: 9 13
hatominit: Block, block size: 10 12
hatominit: Block, block size: 11 13
hatominit: Block, block size: 12 12
hatominit: Block, block size: 13 3
hatominit: Block, block size: 14 2
hatominit: Block, block size: 15 3
hatominit: Block, block size: 16 2
Groundstateinfo: Quantum numbers of block 1:
1: -6 2
2: -3 -3
Groundstateinfo: Minimum energy: 0.838414
E = 0.838414, |nu_01> =
(-0.6115, 0.0000)| 1 1 1 0 0 0 0 0 0 0>
( 0.5013, 0.0000)| 1 0 0 1 1 0 0 0 0 0>
( 0.6122, 0.0000)| 0 1 1 0 1 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 2:
1: -4 4
2: -3 -3
Groundstateinfo: Minimum energy: 0.726957
E = 0.726957, |nu_01> =
( 0.7071, 0.0000)| 1 1 0 1 0 0 0 0 0 0>
(-0.7071, 0.0000)| 0 1 0 1 1 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 3:
1: -2 6
2: -3 -3
Groundstateinfo: Minimum energy: 0.838414
E = 0.838414, |nu_01> =
( 0.5013, 0.0000)| 1 1 0 0 1 0 0 0 0 0>
( 0.6122, 0.0000)| 1 0 1 1 0 0 0 0 0 0>
(-0.6115, 0.0000)| 0 0 1 1 1 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 4:
1: -10 -2 6
2: -1 -1 -1
Groundstateinfo: Minimum energy: 0.667045
E = 0.667045, |nu_01> =
( 0.0492, 0.0000)| 1 1 0 0 0 1 0 0 0 0>
( 0.3106, 0.0000)| 1 1 0 0 0 0 0 0 0 1>
( 0.2936, 0.0000)| 1 0 1 0 0 0 0 0 1 0>
(-0.4333, 0.0000)| 1 0 0 1 0 0 0 1 0 0>
(-0.2486, 0.0000)| 1 0 0 0 1 0 1 0 0 0>
(-0.0146, 0.0000)| 0 1 1 0 0 0 0 1 0 0>
( 0.0246, 0.0000)| 0 1 0 1 0 0 1 0 0 0>
( 0.2911, 0.0000)| 0 1 0 0 1 1 0 0 0 0>
( 0.0779, 0.0000)| 0 1 0 0 1 0 0 0 0 1>
( 0.3116, 0.0000)| 0 0 1 1 0 1 0 0 0 0>
(-0.2873, 0.0000)| 0 0 1 1 0 0 0 0 0 1>
( 0.2933, 0.0000)| 0 0 1 0 1 0 0 0 1 0>
(-0.4562, 0.0000)| 0 0 0 1 1 0 0 1 0 0>

Groundstateinfo: Quantum numbers of block 5:
1: -8 0 8
2: -1 -1 -1
Groundstateinfo: Minimum energy: 0.724587
E = 0.724587, |nu_01> =
( 0.1047, 0.0000)| 1 1 0 0 0 0 1 0 0 0>
(-0.0600, 0.0000)| 1 0 1 0 0 1 0 0 0 0>
(-0.3361, 0.0000)| 1 0 1 0 0 0 0 0 0 1>
( 0.0859, 0.0000)| 1 0 0 1 0 0 0 0 1 0>
( 0.3958, 0.0000)| 1 0 0 0 1 0 0 1 0 0>
(-0.3484, 0.0000)| 0 1 1 0 0 0 0 0 1 0>
( 0.5752, 0.0000)| 0 1 0 1 0 0 0 1 0 0>
( 0.0859, 0.0000)| 0 1 0 0 1 0 1 0 0 0>
(-0.3484, 0.0000)| 0 0 1 1 0 0 1 0 0 0>
(-0.3361, 0.0000)| 0 0 1 0 1 1 0 0 0 0>
(-0.0600, 0.0000)| 0 0 1 0 1 0 0 0 0 1>
( 0.1047, 0.0000)| 0 0 0 1 1 0 0 0 1 0>

Groundstateinfo: Quantum numbers of block 6:
1: -6 2 10
2: -1 -1 -1
Groundstateinfo: Minimum energy: 0.667045
E = 0.667045, |nu_01> =
(-0.4562, 0.0000)| 1 1 0 0 0 0 0 1 0 0>
( 0.2933, 0.0000)| 1 0 1 0 0 0 1 0 0 0>
( 0.0779, 0.0000)| 1 0 0 1 0 1 0 0 0 0>
( 0.2911, 0.0000)| 1 0 0 1 0 0 0 0 0 1>
(-0.2486, 0.0000)| 1 0 0 0 1 0 0 0 1 0>
(-0.2873, 0.0000)| 0 1 1 0 0 1 0 0 0 0>
( 0.3116, 0.0000)| 0 1 1 0 0 0 0 0 0 1>
( 0.0246, 0.0000)| 0 1 0 1 0 0 0 0 1 0>
(-0.4333, 0.0000)| 0 1 0 0 1 0 0 1 0 0>
(-0.0146, 0.0000)| 0 0 1 1 0 0 0 1 0 0>
( 0.2936, 0.0000)| 0 0 1 0 1 0 1 0 0 0>
( 0.3106, 0.0000)| 0 0 0 1 1 1 0 0 0 0>
( 0.0492, 0.0000)| 0 0 0 1 1 0 0 0 0 1>

Groundstateinfo: Quantum numbers of block 7:
1: -4 4
2: -1 -1
Groundstateinfo: Minimum energy: 0.581329
E = 0.581329, |nu_01> =
( 0.4076, 0.0000)| 1 1 0 0 0 0 0 0 1 0>
(-0.4077, 0.0000)| 1 0 0 1 0 0 1 0 0 0>
( 0.4094, 0.0000)| 0 1 0 1 0 1 0 0 0 0>
(-0.4094, 0.0000)| 0 1 0 1 0 0 0 0 0 1>
( 0.4077, 0.0000)| 0 1 0 0 1 0 0 0 1 0>
(-0.4076, 0.0000)| 0 0 0 1 1 0 1 0 0 0>

Groundstateinfo: Quantum numbers of block 8:
1: 0
2: -3
Groundstateinfo: Minimum energy: 0.903741
E = 0.903741, |nu_01> =
(-0.5789, 0.0000)| 1 0 1 0 1 0 0 0 0 0>
(-0.8154, 0.0000)| 0 1 1 1 0 0 0 0 0 0>

Groundstateinfo: Quantum numbers of block 9:
1: -10 -2 6
2: 1 1 1
Groundstateinfo: Minimum energy: 0.502625
E = 0.502625, |nu_01> =
(-0.0409, 0.0000)| 1 0 0 0 0 1 1 0 0 0>
( 0.2795, 0.0000)| 1 0 0 0 0 0 1 0 0 1>
( 0.3757, 0.0000)| 1 0 0 0 0 0 0 1 1 0>
(-0.3122, 0.0000)| 0 1 0 0 0 1 0 0 0 1>
(-0.0171, 0.0000)| 0 1 0 0 0 0 1 0 1 0>
(-0.2799, 0.0000)| 0 0 1 0 0 1 0 0 1 0>
( 0.0115, 0.0000)| 0 0 1 0 0 0 1 1 0 0>
(-0.2619, 0.0000)| 0 0 1 0 0 0 0 0 1 1>
( 0.3916, 0.0000)| 0 0 0 1 0 1 0 1 0 0>
( 0.3904, 0.0000)| 0 0 0 1 0 0 0 1 0 1>
( 0.2657, 0.0000)| 0 0 0 0 1 1 1 0 0 0>
(-0.0600, 0.0000)| 0 0 0 0 1 0 1 0 0 1>
(-0.3926, 0.0000)| 0 0 0 0 1 0 0 1 1 0>

Groundstateinfo: Quantum numbers of block 10:
1: -8 0 8
2: 1 1 1
Groundstateinfo: Minimum energy: 0.550421
E = 0.550421, |nu_01> =
(-0.0809, 0.0000)| 1 0 0 0 0 1 0 1 0 0>
( 0.4379, 0.0000)| 1 0 0 0 0 0 0 1 0 1>
( 0.0405, 0.0000)| 0 1 0 0 0 1 1 0 0 0>
( 0.0227, 0.0000)| 0 1 0 0 0 0 1 0 0 1>
( 0.4388, 0.0000)| 0 1 0 0 0 0 0 1 1 0>
(-0.3582, 0.0000)| 0 0 1 0 0 1 0 0 0 1>
(-0.2928, 0.0000)| 0 0 1 0 0 0 1 0 1 0>
( 0.0227, 0.0000)| 0 0 0 1 0 1 0 0 1 0>
( 0.4388, 0.0000)| 0 0 0 1 0 0 1 1 0 0>
( 0.0405, 0.0000)| 0 0 0 1 0 0 0 0 1 1>
( 0.4379, 0.0000)| 0 0 0 0 1 1 0 1 0 0>
(-0.0809, 0.0000)| 0 0 0 0 1 0 0 1 0 1>

Groundstateinfo: Quantum numbers of block 11:
1: -6 2 10
2: 1 1 1
Groundstateinfo: Minimum energy: 0.502625
E = 0.502625, |nu_01> =
( 0.0600, 0.0000)| 1 0 0 0 0 1 0 0 1 0>
( 0.3926, 0.0000)| 1 0 0 0 0 0 1 1 0 0>
(-0.2657, 0.0000)| 1 0 0 0 0 0 0 0 1 1>
(-0.3904, 0.0000)| 0 1 0 0 0 1 0 1 0 0>
(-0.3916, 0.0000)| 0 1 0 0 0 0 0 1 0 1>
( 0.2619, 0.0000)| 0 0 1 0 0 1 1 0 0 0>
( 0.2799, 0.0000)| 0 0 1 0 0 0 1 0 0 1>
(-0.0115, 0.0000)| 0 0 1 0 0 0 0 1 1 0>
( 0.3122, 0.0000)| 0 0 0 1 0 1 0 0 0 1>
( 0.0171, 0.0000)| 0 0 0 1 0 0 1 0 1 0>
(-0.2795, 0.0000)| 0 0 0 0 1 1 0 0 1 0>
(-0.3757, 0.0000)| 0 0 0 0 1 0 1 1 0 0>
( 0.0409, 0.0000)| 0 0 0 0 1 0 0 0 1 1>

Groundstateinfo: Quantum numbers of block 12:
1: -4 4
2: 1 1
Groundstateinfo: Minimum energy: 0.435701
E = 0.435701, |nu_01> =
(-0.4070, 0.0000)| 1 0 0 0 0 0 1 0 1 0>
( 0.4088, 0.0000)| 0 1 0 0 0 1 0 0 1 0>
( 0.4089, 0.0000)| 0 1 0 0 0 0 0 0 1 1>
(-0.4089, 0.0000)| 0 0 0 1 0 1 1 0 0 0>
(-0.4088, 0.0000)| 0 0 0 1 0 0 1 0 0 1>
( 0.4070, 0.0000)| 0 0 0 0 1 0 1 0 1 0>

Groundstateinfo: Quantum numbers of block 13:
1: -6 2
2: 3 3
Groundstateinfo: Minimum energy: 0.341396
E = 0.341396, |nu_01> =
( 0.6108, 0.0000)| 0 0 0 0 0 1 1 1 0 0>
(-0.5017, 0.0000)| 0 0 0 0 0 1 0 0 1 1>
(-0.6126, 0.0000)| 0 0 0 0 0 0 1 1 0 1>

Groundstateinfo: Quantum numbers of block 14:
1: -4 4
2: 3 3
Groundstateinfo: Minimum energy: 0.290073
E = 0.290073, |nu_01> =
( 0.7071, 0.0000)| 0 0 0 0 0 1 1 0 1 0>
(-0.7071, 0.0000)| 0 0 0 0 0 0 1 0 1 1>

Groundstateinfo: Quantum numbers of block 15:
1: -2 6
2: 3 3
Groundstateinfo: Minimum energy: 0.341396
E = 0.341396, |nu_01> =
( 0.5017, 0.0000)| 0 0 0 0 0 1 1 0 0 1>
( 0.6126, 0.0000)| 0 0 0 0 0 1 0 1 1 0>
(-0.6108, 0.0000)| 0 0 0 0 0 0 0 1 1 1>

Groundstateinfo: Quantum numbers of block 16:
1: 0
2: 3
Groundstateinfo: Minimum energy: 0.378422
E = 0.378422, |nu_01> =
(-0.7887, 0.0000)| 0 0 0 0 0 1 0 1 0 1>
(-0.6148, 0.0000)| 0 0 0 0 0 0 1 1 1 0>

makegreen: Check: Taking the trace over this configuration
ii Z*Tr(rho) Tr(c^dagger_ii c_ii)
1 2.88578298 36.00000000
2 2.88578298 36.00000000
3 2.88578298 36.00000000
4 2.88578298 36.00000000
5 2.88578298 36.00000000
6 1.86921994 36.00000000
7 1.09726174 36.00000000
8 2.72438557 36.00000000
9 1.09726174 36.00000000
10 1.86921994 36.00000000
Theoretical value of Tr(c^dagger_ii c_ii) = 36

checkgroundstate: The partition number: Z = 2.88578297775677
checkgroundstate: Checking the trace of the density operator obtained from gato
m:
ii Tr(rho 1_ii)
1 1.000000000000000
2 0.999999999999999
3 1.000000000000000
4 1.000000000000000
5 1.000000000000000
6 0.999999999997594
7 0.999999999995911
8 1.000000000000000
9 0.999999999995911
10 0.999999999997594

Groundstate information:
n,mu= 2 36 E = 0.0000000 J = 2.841 L = 2.976 S = 1.000 Jz = -0.462 Lz = -1.462 Sz = 1.000 Weight = 0.3465
n,mu= 2 41 E = 0.0000000 J = 3.624 L = 2.976 S = 1.000 Jz = 2.462 Lz = 1.462 Sz = 1.000 Weight = 0.3465
n,mu= 2 44 E = 0.0004854 J = 3.254 L = 2.977 S = 1.000 Jz = 1.000 Lz = 0.000 Sz = 1.000 Weight = 0.3069

***************** Summary of the iteration ****************
It : 1, n= 16.151174534143, mag= 3.822232777920
Sigdiff = 0.643058641274, mu= 0.755797687423
Fine occupation = 15.151327420714 0.000000000000
Single-par Energy = -40.757281108096 0.000000000000
nel_corr= -0.151174534142545
***************** End of the iteration ****************
Selection of the method to calculate the number of electrons:
Method 2 - sum of the GF over the matsubara frequencies plus tail from the last
frequency
Raw Value= (16.8362996453269,0.000000000000000E+000)
Fine Occupation= (13.2328624272704,0.000000000000000E+000)
Raw Value= (-97.6250640630420,0.000000000000000E+000)
Single-Particle Energy= (-42.1144302332423,0.000000000000000E+000)

Run local problem for line = 1

-------------------------------------------------
Solver Interface to Hubbard I
U and J is given, converting it to F0, F2, and F4 using empirical rules.
Hlda:
Real:
0.105078 -0.000001 0.000000 -0.000001 0.055603 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000001 0.049431 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.160958 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000001 0.000000 0.000000 0.049431 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.055603 0.000001 0.000000 0.000001 0.105078 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.070741 -0.000001 0.000000 -0.000001 0.025875
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.095965 0.000000 0.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.044567 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.095965 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.025875 0.000001 0.000000 0.000001 -0.070741
Imag:
0.000000 -0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000001 0.000000 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000001 -0.000002 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000001 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000002 -0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000001 0.000000
Hldamask:
T F F F T F F F F F
F T F F F F F F F F
F F T F F F F F F F
F F F T F F F F F F
T F F F T F F F F F
F F F F F T F F F T
F F F F F F T F F F
F F F F F F F T F F
F F F F F F F F T F
F F F F F T F F F T
Inverse overlap matrix (Checkmat):
Real:
0.947069 0.000000 0.000000 0.000000 -0.004504 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.951573 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.942565 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.951573 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.004504 0.000000 0.000000 0.000000 0.947069 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.976240 0.000000 0.000000 0.000000 -0.001532
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.977773 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.974708 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.977773 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 -0.001532 0.000000 0.000000 0.000000 0.976240
Imag:
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Shape of sigma: 10 10 1001
Asorted input data:
nom: 1001
beta: 250.000000000000
verbose,debug: T T
slaterint: 0.441014332965821 0.000000000000000E+000
0.633251349899641 0.000000000000000E+000 0.395782093687276
0.000000000000000E+000 0.000000000000000E+000

stop(corr2qbasisinit: Could not allocate so.) 151

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