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Re: [abinit-forum] logderiv.l files missing

From: Alain Jacques <ajs.jacques@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] logderiv.l files missing
Date: Thu, 27 Aug 2009 21:15:32 +0200
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First of all, I confirm that the provided input file "works" and atompaw
produces the logderiv and wfn files corresponding to the ones plotted in
the attached png.
What is less encouraging is that your output file is truncated as you
can see by comparing it with my log.atompaw. So it is quite probable
that your atompaw executable is somehow badly compiled. Did you start
from the source file provided on abinit.org? Atompaw is not picky
concerning the linear algebra library - I have managed to have it
running fine with plain Lapack/BLAS, MKL, GotoBLAS, Atlas on a wide
variety of compilers and platforms. Don't use crazy optimization flags -
atompaw only takes a few seconds to run on decent hardware - O2 is
enough. And provide more information about your platform, compiler and
make.inc file if still in trouble.

Alain

jadhikari@clarku.edu wrote:
> Hi,
>
> Thank you very much for the suggestion.
> I have attached the atompaw output file and the input file. The input is
> one of the tutorials.
>
> Sincerely,
> J Adhikari
>
>
>> Atompaw produces separate logderiv.0, logderiv.1, ... files. If it
>> finishes without producing these files (or wfn?, tprod.?, ...), it
>> usually means that atompaw stopped prematurely due to an error in the
>> input file. May I suggest to redirect atompaw output to a file to check
>> it later for errors in the flow and attach your own Ni input file to a
>> forum message for us to try to reproduce the error.
>>
>> Kind regards,
>>
>> Alain
>>
>> jadhikari@clarku.edu wrote:
>>
>>> Hi,
>>>
>>> The tutorial PAW1 went fine but the PAW2 tutorial regarding Ni does not
>>> create
>>> any logderiv.l files.
>>> The section "6. Having a look at the logarithmic derivatives" suggests
>>> to check
>>> for logderiv. These are not present as output files after running the
>>> ATOMPAW
>>> program. I am stuck at this point.
>>>
>>> Please let me know that if it is to be plotted from other output files
>>> or the
>>> program itself generates these? I tried to find the data containing
>>> Energy and
>>> the log derivatives for all electron and PAW cases as mentioned in the
>>> manual
>>> and notes.
>>>
>>> Thanking you,
>>> J Adhikari
>>> Clark University
>>>
>>>
>>
>>

enter atomic symbol and atomic number
exchange-correlation type -- LDA-PW(default) or GGA-PBE
further optionally (space) "nonrelativistic/scalarrelativistic" keyword
further optionally (space) "point-nucleus/finite-nucleus" keyword
optionally (space) "loggrid/lineargrid" keyword if appropriate
further optionally n (number of grid points)
r_max (max. grid radius)
r_match (exact value of r(n))
Calculation for atomic number = 28
enter maximum principal quantum numbers for s,p,d,f,g
4 4 3 0 0
8 orbitals will be calculated
Below are listed the default occupations
n l occupancy
1 0 2.0000000E+00
2 0 2.0000000E+00
3 0 2.0000000E+00
4 0 2.0000000E+00
2 1 6.0000000E+00
3 1 6.0000000E+00
4 1 6.0000000E+00
3 2 1.0000000E+01
enter np l occ for all occupations for all revisions
enter 0 0 0. to end
Corrected occupations are:
n l occupancy
1 0 2.0000000E+00
2 0 2.0000000E+00
3 0 2.0000000E+00
4 0 1.0000000E+00
2 1 6.0000000E+00
3 1 6.0000000E+00
4 1 0.0000000E+00
3 2 9.0000000E+00

nuclear charge = 28
electronic charge = 28.000000000000000
net charge = 0.0000000000000000
InitGrid: -- logarithmic 1500 8.33954718252257615E-003
80.000000000000000 2.97840970804377704E-004
1 1 0 2.0000000000000000
-729.00000000000000
2 2 0 2.0000000000000000
-156.25000000000000
3 3 0 2.0000000000000000
-58.777777777777786
4 4 0 1.00000000000000000
-28.890625000000000
5 2 1 6.0000000000000000
-81.000000000000000
6 3 1 6.0000000000000000
-16.000000000000000
7 4 1 0.0000000000000000
-5.0625000000000000
8 3 2 9.0000000000000000
-2.2500000000000000
qcal electrons = 27.999999999999972 28.000000000000000
Perdew - Burke - Ernzerhof GGA
Density convergence parameter set to at least 1.00000000000000008E-005
from poisson: ecoul = 961.87760317563914
eexc -103.96049291335969
v0, v0p = -48168.517154345536 9975692111.6093903
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 4
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 2
returning from boundsr -- ierr= 1
results for loop = 1
n l occupancy energy
1 0 2.0000000E+00 -6.3475845E+02
2 0 2.0000000E+00 -9.1839710E+01
3 0 2.0000000E+00 -1.8729595E+01
4 0 1.0000000E+00 -2.9229322E+00
2 1 6.0000000E+00 -8.3123249E+01
3 1 6.0000000E+00 -1.5817502E+01
4 1 0.0000000E+00 -1.9860739E+00
3 2 9.0000000E+00 -1.1095536E+01
qcal electrons = 27.999999999999069 28.000000000000000
density iter 1 5100.6992043149057
Machaccur = 2.22044604925031308E-016
qcal electrons = 28.000000000000032 28.000000000000000
results for loop ,delta = 1 5100.6992043149057
n l occupancy energy
1 0 2.0000000E+00 -6.3475845E+02
2 0 2.0000000E+00 -9.1839710E+01
3 0 2.0000000E+00 -1.8729595E+01
4 0 1.0000000E+00 -2.9229322E+00
2 1 6.0000000E+00 -8.3123249E+01
3 1 6.0000000E+00 -1.5817502E+01
4 1 0.0000000E+00 -1.9860739E+00
3 2 9.0000000E+00 -1.1095536E+01

Total energies
One-electron contribution: -2187.0827773835708
Coulomb contribution : 961.87760317563914
Exch-correl contribution : -103.96049291335969
Total : -3118.3522533683367
from poisson: ecoul = 1283.2840814692477
eexc -124.03007836254586
v0, v0p = 285.98800935863039 -62574822.728787847
z , l = 28 0
nodes at e=0 4
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 2
n l occupancy energy
1 0 2.0000000E+00 -6.0692069E+02
2 0 2.0000000E+00 -7.2250304E+01
3 0 2.0000000E+00 -8.7919360E+00
4 0 1.0000000E+00 -5.8972912E-01
2 1 6.0000000E+00 -6.2455430E+01
3 1 6.0000000E+00 -5.8911052E+00
4 1 0.0000000E+00 -1.5807909E-01
3 2 9.0000000E+00 -1.1528927E+00
qcal electrons = 28.000000000000167 28.000000000000000
density iter 2 1584.8360056752531
in Anderson_Mix -- completed SVD with values
5.9125505E+04
qcal electrons = 28.000000000000380 28.000000000000000
results for loop ,delta = 2 1584.8360056752531
n l occupancy energy
1 0 2.0000000E+00 -6.0692069E+02
2 0 2.0000000E+00 -7.2250304E+01
3 0 2.0000000E+00 -8.7919360E+00
4 0 1.0000000E+00 -5.8972912E-01
2 1 6.0000000E+00 -6.2455430E+01
3 1 6.0000000E+00 -5.8911052E+00
4 1 0.0000000E+00 -1.5807909E-01
3 2 9.0000000E+00 -1.1528927E+00

Total energies
One-electron contribution: -1796.9708426465772
Coulomb contribution : 1283.2840814692477
Exch-correl contribution : -124.03007836254586
Total : -3043.1375912829794
from poisson: ecoul = 1312.7443877602852
eexc -126.17240423639817
v0, v0p = 220.05329979372121 -29365763.789537106
z , l = 28 0
nodes at e=0 4
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 3
n l occupancy energy
1 0 2.0000000E+00 -6.0415360E+02
2 0 2.0000000E+00 -7.1262603E+01
3 0 2.0000000E+00 -7.7568145E+00
4 0 1.0000000E+00 -3.4111617E-01
2 1 6.0000000E+00 -6.1308631E+01
3 1 6.0000000E+00 -4.8699174E+00
4 1 0.0000000E+00 -4.1068602E-02
3 2 9.0000000E+00 -3.1301099E-01
qcal electrons = 28.000000000000909 28.000000000000000
density iter 3 717.06560891403672
in Anderson_Mix -- completed SVD with values
5.9262899E+04 1.9283852E+03
qcal electrons = 27.999999999999865 28.000000000000000
results for loop ,delta = 3 717.06560891403672
n l occupancy energy
1 0 2.0000000E+00 -6.0415360E+02
2 0 2.0000000E+00 -7.1262603E+01
3 0 2.0000000E+00 -7.7568145E+00
4 0 1.0000000E+00 -3.4111617E-01
2 1 6.0000000E+00 -6.1308631E+01
3 1 6.0000000E+00 -4.8699174E+00
4 1 0.0000000E+00 -4.1068602E-02
3 2 9.0000000E+00 -3.1301099E-01

Total energies
One-electron contribution: -1766.5755501912629
Coulomb contribution : 1312.7443877602852
Exch-correl contribution : -126.17240423639817
Total : -3041.5649988622026
from poisson: ecoul = 1290.3957616710775
eexc -125.59002305609501
v0, v0p = 198.58700393897300 -19776918.396762080
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 4
n l occupancy energy
1 0 2.0000000E+00 -6.0460887E+02
2 0 2.0000000E+00 -7.2784986E+01
3 0 2.0000000E+00 -8.4006816E+00
4 0 1.0000000E+00 -3.9192785E-01
2 1 6.0000000E+00 -6.2752964E+01
3 1 6.0000000E+00 -5.4729731E+00
4 1 0.0000000E+00 -7.1969400E-02
3 2 9.0000000E+00 -8.2479846E-01
qcal electrons = 28.000000000000945 28.000000000000000
density iter 4 431.70396565117898
in Anderson_Mix -- completed SVD with values
6.0341001E+04 2.7121946E+03 4.7429741E+02
qcal electrons = 27.999999999999865 28.000000000000000
results for loop ,delta = 4 431.70396565117898
n l occupancy energy
1 0 2.0000000E+00 -6.0460887E+02
2 0 2.0000000E+00 -7.2784986E+01
3 0 2.0000000E+00 -8.4006816E+00
4 0 1.0000000E+00 -3.9192785E-01
2 1 6.0000000E+00 -6.2752964E+01
3 1 6.0000000E+00 -5.4729731E+00
4 1 0.0000000E+00 -7.1969400E-02
3 2 9.0000000E+00 -8.2479846E-01

Total energies
One-electron contribution: -1788.7598115059805
Coulomb contribution : 1290.3957616710775
Exch-correl contribution : -125.59002305609501
Total : -3041.6468280931185
from poisson: ecoul = 1313.9094441460841
eexc -127.06498557276240
v0, v0p = 196.92337312250373 -18367760.602035120
z , l = 28 0
nodes at e=0 4
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 5
n l occupancy energy
1 0 2.0000000E+00 -6.0306139E+02
2 0 2.0000000E+00 -7.1620680E+01
3 0 2.0000000E+00 -7.6847511E+00
4 0 1.0000000E+00 -3.0178109E-01
2 1 6.0000000E+00 -6.1542674E+01
3 1 6.0000000E+00 -4.7812373E+00
4 1 0.0000000E+00 -4.0987761E-02
3 2 9.0000000E+00 -2.5344495E-01
qcal electrons = 28.000000000001190 28.000000000000000
density iter 5 60.104025051315475
in Anderson_Mix -- completed SVD with values
6.0872044E+04 2.7383971E+03 6.4614638E+02 8.0843991E-01
qcal electrons = 28.000000000000021 28.000000000000000
results for loop ,delta = 5 60.104025051315475
n l occupancy energy
1 0 2.0000000E+00 -6.0306139E+02
2 0 2.0000000E+00 -7.1620680E+01
3 0 2.0000000E+00 -7.6847511E+00
4 0 1.0000000E+00 -3.0178109E-01
2 1 6.0000000E+00 -6.1542674E+01
3 1 6.0000000E+00 -4.7812373E+00
4 1 0.0000000E+00 -4.0987761E-02
3 2 9.0000000E+00 -2.5344495E-01

Total energies
One-electron contribution: -1765.2598889235833
Coulomb contribution : 1313.9094441460841
Exch-correl contribution : -127.06498557276240
Total : -3041.2016541270250
from poisson: ecoul = 1307.0431521887917
eexc -126.72629109209113
v0, v0p = 195.65148677161324 -17964924.154233284
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 6
n l occupancy energy
1 0 2.0000000E+00 -6.0338418E+02
2 0 2.0000000E+00 -7.1924472E+01
3 0 2.0000000E+00 -7.9220801E+00
4 0 1.0000000E+00 -3.5946668E-01
2 1 6.0000000E+00 -6.1848326E+01
3 1 6.0000000E+00 -5.0122817E+00
4 1 0.0000000E+00 -6.9183663E-02
3 2 9.0000000E+00 -4.4863059E-01
qcal electrons = 28.000000000000856 28.000000000000000
density iter 6 68.047790157266704
in Anderson_Mix -- completed SVD with values
6.0898906E+04 2.7386656E+03 6.7071424E+02 3.4814203E+00 1.1721434E-01
qcal electrons = 27.999999999999932 28.000000000000000
results for loop ,delta = 6 68.047790157266704
n l occupancy energy
1 0 2.0000000E+00 -6.0338418E+02
2 0 2.0000000E+00 -7.1924472E+01
3 0 2.0000000E+00 -7.9220801E+00
4 0 1.0000000E+00 -3.5946668E-01
2 1 6.0000000E+00 -6.1848326E+01
3 1 6.0000000E+00 -5.0122817E+00
4 1 0.0000000E+00 -6.9183663E-02
3 2 9.0000000E+00 -4.4863059E-01

Total energies
One-electron contribution: -1772.0222599939450
Coulomb contribution : 1307.0431521887917
Exch-correl contribution : -126.72629109209113
Total : -3041.2077749995447
from poisson: ecoul = 1311.0646543501857
eexc -126.92162769972238
v0, v0p = 196.12361870686129 -18089354.183428489
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 7
n l occupancy energy
1 0 2.0000000E+00 -6.0320378E+02
2 0 2.0000000E+00 -7.1741768E+01
3 0 2.0000000E+00 -7.7827233E+00
4 0 1.0000000E+00 -3.2825620E-01
2 1 6.0000000E+00 -6.1665434E+01
3 1 6.0000000E+00 -4.8769619E+00
4 1 0.0000000E+00 -5.4399300E-02
3 2 9.0000000E+00 -3.3431738E-01
qcal electrons = 28.000000000000878 28.000000000000000
density iter 7 5.9450191019203205
in Anderson_Mix -- completed SVD with values
2.9579658E+03 2.2389368E+03 8.9746229E+00 3.3091369E-01 1.2419655E-02
qcal electrons = 28.000000000000000 28.000000000000000
results for loop ,delta = 7 5.9450191019203205
n l occupancy energy
1 0 2.0000000E+00 -6.0320378E+02
2 0 2.0000000E+00 -7.1741768E+01
3 0 2.0000000E+00 -7.7827233E+00
4 0 1.0000000E+00 -3.2825620E-01
2 1 6.0000000E+00 -6.1665434E+01
3 1 6.0000000E+00 -4.8769619E+00
4 1 0.0000000E+00 -5.4399300E-02
3 2 9.0000000E+00 -3.3431738E-01

Total energies
One-electron contribution: -1768.0480203757641
Coulomb contribution : 1311.0646543501857
Exch-correl contribution : -126.92162769972238
Total : -3041.1916564152648
from poisson: ecoul = 1310.7898265504073
eexc -126.90814243556333
v0, v0p = 195.97766333668744 -18033557.449547648
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 8
n l occupancy energy
1 0 2.0000000E+00 -6.0321827E+02
2 0 2.0000000E+00 -7.1754900E+01
3 0 2.0000000E+00 -7.7915404E+00
4 0 1.0000000E+00 -3.3029410E-01
2 1 6.0000000E+00 -6.1678677E+01
3 1 6.0000000E+00 -4.8855129E+00
4 1 0.0000000E+00 -5.5382446E-02
3 2 9.0000000E+00 -3.4148917E-01
qcal electrons = 28.000000000000838 28.000000000000000
density iter 8 0.77713864428508383
in Anderson_Mix -- completed SVD with values
2.7445734E+03 3.8824545E+02 7.6939979E+00 1.9136869E-02 3.3906752E-04
qcal electrons = 28.000000000000114 28.000000000000000
results for loop ,delta = 8 0.77713864428508383
n l occupancy energy
1 0 2.0000000E+00 -6.0321827E+02
2 0 2.0000000E+00 -7.1754900E+01
3 0 2.0000000E+00 -7.7915404E+00
4 0 1.0000000E+00 -3.3029410E-01
2 1 6.0000000E+00 -6.1678677E+01
3 1 6.0000000E+00 -4.8855129E+00
4 1 0.0000000E+00 -5.5382446E-02
3 2 9.0000000E+00 -3.4148917E-01

Total energies
One-electron contribution: -1768.3182551323694
Coulomb contribution : 1310.7898265504073
Exch-correl contribution : -126.90814243556333
Total : -3041.1916044264863
from poisson: ecoul = 1310.7839231452942
eexc -126.90725116844349
v0, v0p = 195.94015230820071 -18018401.366471082
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 9
n l occupancy energy
1 0 2.0000000E+00 -6.0321986E+02
2 0 2.0000000E+00 -7.1755257E+01
3 0 2.0000000E+00 -7.7914936E+00
4 0 1.0000000E+00 -3.3026190E-01
2 1 6.0000000E+00 -6.1679124E+01
3 1 6.0000000E+00 -4.8854667E+00
4 1 0.0000000E+00 -5.5355061E-02
3 2 9.0000000E+00 -3.4142766E-01
qcal electrons = 28.000000000000959 28.000000000000000
density iter 9 0.36537620902031048
in Anderson_Mix -- completed SVD with values
7.9554846E+02 8.7062103E+00 6.5432515E-02 3.6215520E-03 3.6313472E-05
qcal electrons = 27.999999999999829 28.000000000000000
results for loop ,delta = 9 0.36537620902031048
n l occupancy energy
1 0 2.0000000E+00 -6.0321986E+02
2 0 2.0000000E+00 -7.1755257E+01
3 0 2.0000000E+00 -7.7914936E+00
4 0 1.0000000E+00 -3.3026190E-01
2 1 6.0000000E+00 -6.1679124E+01
3 1 6.0000000E+00 -4.8854667E+00
4 1 0.0000000E+00 -5.5355061E-02
3 2 9.0000000E+00 -3.4142766E-01

Total energies
One-electron contribution: -1768.3238643676448
Coulomb contribution : 1310.7839231452942
Exch-correl contribution : -126.90725116844349
Total : -3041.1916135478104
from poisson: ecoul = 1310.7846276811522
eexc -126.90690778994804
v0, v0p = 195.92067530028288 -18010501.305341363
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 10
n l occupancy energy
1 0 2.0000000E+00 -6.0322058E+02
2 0 2.0000000E+00 -7.1755246E+01
3 0 2.0000000E+00 -7.7913402E+00
4 0 1.0000000E+00 -3.3021537E-01
2 1 6.0000000E+00 -6.1679165E+01
3 1 6.0000000E+00 -4.8853182E+00
4 1 0.0000000E+00 -5.5325454E-02
3 2 9.0000000E+00 -3.4128968E-01
qcal electrons = 28.000000000000959 28.000000000000000
density iter 10 0.21945633012880228
in Anderson_Mix -- completed SVD with values
7.4317421E+01 9.8579342E-02 4.6896344E-03 1.5500094E-04 5.4491502E-08
qcal electrons = 28.000000000000064 28.000000000000000
results for loop ,delta = 10 0.21945633012880228
n l occupancy energy
1 0 2.0000000E+00 -6.0322058E+02
2 0 2.0000000E+00 -7.1755246E+01
3 0 2.0000000E+00 -7.7913402E+00
4 0 1.0000000E+00 -3.3021537E-01
2 1 6.0000000E+00 -6.1679165E+01
3 1 6.0000000E+00 -4.8853182E+00
4 1 0.0000000E+00 -5.5325454E-02
3 2 9.0000000E+00 -3.4128968E-01

Total energies
One-electron contribution: -1768.3230504905218
Coulomb contribution : 1310.7846276811522
Exch-correl contribution : -126.90690778994804
Total : -3041.1916187019606
from poisson: ecoul = 1310.7798000210814
eexc -126.90658487496150
v0, v0p = 195.90923513106384 -18005846.971251521
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 11
n l occupancy energy
1 0 2.0000000E+00 -6.0322102E+02
2 0 2.0000000E+00 -7.1755499E+01
3 0 2.0000000E+00 -7.7914611E+00
4 0 1.0000000E+00 -3.3022882E-01
2 1 6.0000000E+00 -6.1679427E+01
3 1 6.0000000E+00 -4.8854337E+00
4 1 0.0000000E+00 -5.5326892E-02
3 2 9.0000000E+00 -3.4138063E-01
qcal electrons = 28.000000000000778 28.000000000000000
density iter 11 7.47544568920215785E-002
in Anderson_Mix -- completed SVD with values
1.9927725E+01 4.9787954E-03 2.2282925E-04 2.0174994E-06 2.0778862E-07
qcal electrons = 27.999999999999989 28.000000000000000
results for loop ,delta = 11 7.47544568920215785E-002
n l occupancy energy
1 0 2.0000000E+00 -6.0322102E+02
2 0 2.0000000E+00 -7.1755499E+01
3 0 2.0000000E+00 -7.7914611E+00
4 0 1.0000000E+00 -3.3022882E-01
2 1 6.0000000E+00 -6.1679427E+01
3 1 6.0000000E+00 -4.8854337E+00
4 1 0.0000000E+00 -5.5326892E-02
3 2 9.0000000E+00 -3.4138063E-01

Total energies
One-electron contribution: -1768.3277660942977
Coulomb contribution : 1310.7798000210814
Exch-correl contribution : -126.90658487496150
Total : -3041.1916202913662
from poisson: ecoul = 1310.7775066933709
eexc -126.90641504243510
v0, v0p = 195.90718112940880 -18005050.586985860
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 12
n l occupancy energy
1 0 2.0000000E+00 -6.0322117E+02
2 0 2.0000000E+00 -7.1755593E+01
3 0 2.0000000E+00 -7.7915401E+00
4 0 1.0000000E+00 -3.3023464E-01
2 1 6.0000000E+00 -6.1679524E+01
3 1 6.0000000E+00 -4.8855097E+00
4 1 0.0000000E+00 -5.5325408E-02
3 2 9.0000000E+00 -3.4143970E-01
qcal electrons = 28.000000000000977 28.000000000000000
density iter 12 1.78827525562991578E-002
in Anderson_Mix -- completed SVD with values
9.0892831E-02 5.1200733E-04 5.2253193E-06 2.5243311E-06 8.9037856E-08
qcal electrons = 28.000000000000007 28.000000000000000
results for loop ,delta = 12 1.78827525562991578E-002
n l occupancy energy
1 0 2.0000000E+00 -6.0322117E+02
2 0 2.0000000E+00 -7.1755593E+01
3 0 2.0000000E+00 -7.7915401E+00
4 0 1.0000000E+00 -3.3023464E-01
2 1 6.0000000E+00 -6.1679524E+01
3 1 6.0000000E+00 -4.8855097E+00
4 1 0.0000000E+00 -5.5325408E-02
3 2 9.0000000E+00 -3.4143970E-01

Total energies
One-electron contribution: -1768.3300069095453
Coulomb contribution : 1310.7775066933709
Exch-correl contribution : -126.90641504243510
Total : -3041.1916207867134
from poisson: ecoul = 1310.7781547167936
eexc -126.90645180479970
v0, v0p = 195.90704011435858 -18004965.741336182
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 13
n l occupancy energy
1 0 2.0000000E+00 -6.0322112E+02
2 0 2.0000000E+00 -7.1755568E+01
3 0 2.0000000E+00 -7.7915229E+00
4 0 1.0000000E+00 -3.3022290E-01
2 1 6.0000000E+00 -6.1679495E+01
3 1 6.0000000E+00 -4.8854921E+00
4 1 0.0000000E+00 -5.5318049E-02
3 2 9.0000000E+00 -3.4142291E-01
qcal electrons = 28.000000000000934 28.000000000000000
density iter 13 4.71983551103085427E-003
in Anderson_Mix -- completed SVD with values
5.1546310E-04 6.7261271E-05 5.1430091E-06 9.1908851E-07 1.2414108E-07
qcal electrons = 27.999999999999947 28.000000000000000
results for loop ,delta = 13 4.71983551103085427E-003
n l occupancy energy
1 0 2.0000000E+00 -6.0322112E+02
2 0 2.0000000E+00 -7.1755568E+01
3 0 2.0000000E+00 -7.7915229E+00
4 0 1.0000000E+00 -3.3022290E-01
2 1 6.0000000E+00 -6.1679495E+01
3 1 6.0000000E+00 -4.8854921E+00
4 1 0.0000000E+00 -5.5318049E-02
3 2 9.0000000E+00 -3.4142291E-01

Total energies
One-electron contribution: -1768.3293701517259
Coulomb contribution : 1310.7781547167936
Exch-correl contribution : -126.90645180479970
Total : -3041.1916205525049
from poisson: ecoul = 1310.7780800563323
eexc -126.90644275335339
v0, v0p = 195.90705137089793 -18004975.572298091
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 14
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755575E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022089E-01
2 1 6.0000000E+00 -6.1679503E+01
3 1 6.0000000E+00 -4.8854922E+00
4 1 0.0000000E+00 -5.5316729E-02
3 2 9.0000000E+00 -3.4142218E-01
qcal electrons = 28.000000000000959 28.000000000000000
density iter 14 6.50936012110520774E-004
in Anderson_Mix -- completed SVD with values
1.5973572E-04 5.8833284E-05 4.3180427E-06 3.8600190E-07 2.5695101E-08
qcal electrons = 27.999999999999989 28.000000000000000
results for loop ,delta = 14 6.50936012110520774E-004
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755575E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022089E-01
2 1 6.0000000E+00 -6.1679503E+01
3 1 6.0000000E+00 -4.8854922E+00
4 1 0.0000000E+00 -5.5316729E-02
3 2 9.0000000E+00 -3.4142218E-01

Total energies
One-electron contribution: -1768.3294421288574
Coulomb contribution : 1310.7780800563323
Exch-correl contribution : -126.90644275335339
Total : -3041.1916206260753
from poisson: ecoul = 1310.7780791176015
eexc -126.90644303934113
v0, v0p = 195.90705983311068 -18004979.143304154
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 15
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755575E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022108E-01
2 1 6.0000000E+00 -6.1679503E+01
3 1 6.0000000E+00 -4.8854922E+00
4 1 0.0000000E+00 -5.5316909E-02
3 2 9.0000000E+00 -3.4142228E-01
qcal electrons = 28.000000000000817 28.000000000000000
density iter 15 3.23084794812510850E-004
in Anderson_Mix -- completed SVD with values
6.0388818E-05 5.7321935E-06 4.0991061E-07 2.9963002E-08 1.5593658E-10
qcal electrons = 28.000000000000075 28.000000000000000
results for loop ,delta = 15 3.23084794812510850E-004
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755575E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022108E-01
2 1 6.0000000E+00 -6.1679503E+01
3 1 6.0000000E+00 -4.8854922E+00
4 1 0.0000000E+00 -5.5316909E-02
3 2 9.0000000E+00 -3.4142228E-01

Total energies
One-electron contribution: -1768.3294431209567
Coulomb contribution : 1310.7780791176015
Exch-correl contribution : -126.90644303934113
Total : -3041.1916206096566
from poisson: ecoul = 1310.7780814842820
eexc -126.90644347574097
v0, v0p = 195.90706656349792 -18004981.808856234
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 16
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022119E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854922E+00
4 1 0.0000000E+00 -5.5317015E-02
3 2 9.0000000E+00 -3.4142230E-01
qcal electrons = 28.000000000000842 28.000000000000000
density iter 16 1.33576136312011913E-004
in Anderson_Mix -- completed SVD with values
1.3521958E-05 4.1903350E-07 3.0776236E-08 1.8947684E-10 9.0832681E-13
qcal electrons = 27.999999999999968 28.000000000000000
results for loop ,delta = 16 1.33576136312011913E-004
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022119E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854922E+00
4 1 0.0000000E+00 -5.5317015E-02
3 2 9.0000000E+00 -3.4142230E-01

Total energies
One-electron contribution: -1768.3294408700110
Coulomb contribution : 1310.7780814842820
Exch-correl contribution : -126.90644347574097
Total : -3041.1916205993225
from poisson: ecoul = 1310.7780789271865
eexc -126.90644345092306
v0, v0p = 195.90706901251809 -18004982.918868236
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 17
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317105E-02
3 2 9.0000000E+00 -3.4142240E-01
qcal electrons = 28.000000000001005 28.000000000000000
density iter 17 9.30201822778716232E-006
in Anderson_Mix -- completed SVD with values
5.1575788E-07 5.1452367E-08 2.9455456E-10 6.8022331E-12 3.4886790E-13
qcal electrons = 27.999999999999954 28.000000000000000
results for loop ,delta = 17 9.30201822778716232E-006
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317105E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294434096242
Coulomb contribution : 1310.7780789271865
Exch-correl contribution : -126.90644345092306
Total : -3041.1916205991042
from poisson: ecoul = 1310.7780787658639
eexc -126.90644342826424
v0, v0p = 195.90706862852480 -18004982.768023539
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 18
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
qcal electrons = 28.000000000001020 28.000000000000000
density iter 18 2.39439913257349014E-006
in Anderson_Mix -- completed SVD with values
7.1769381E-08 2.9664027E-10 6.9016329E-12 6.3635811E-13 1.1911497E-14
qcal electrons = 27.999999999999982 28.000000000000000
results for loop ,delta = 18 2.39439913257349014E-006
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294435677626
Coulomb contribution : 1310.7780787658639
Exch-correl contribution : -126.90644342826424
Total : -3041.1916206027176
from poisson: ecoul = 1310.7780787382267
eexc -126.90644342435124
v0, v0p = 195.90706855705650 -18004982.739647351
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 19
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
qcal electrons = 28.000000000000878 28.000000000000000
density iter 19 1.22921044705665032E-006
in Anderson_Mix -- completed SVD with values
3.8850937E-10 2.3000457E-11 1.0171328E-12 1.7528900E-14 3.9556044E-16
qcal electrons = 28.000000000000018 28.000000000000000
results for loop ,delta = 19 1.22921044705665032E-006
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294435838668
Coulomb contribution : 1310.7780787382267
Exch-correl contribution : -126.90644342435124
Total : -3041.1916205923376
from poisson: ecoul = 1310.7780787245213
eexc -126.90644342229812
v0, v0p = 195.90706849804116 -18004982.715370528
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 20
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
qcal electrons = 28.000000000000888 28.000000000000000
density iter 20 2.20436567250652502E-007
in Anderson_Mix -- completed SVD with values
1.4528970E-10 1.9823272E-11 1.9291184E-14 7.6389420E-16 2.5227354E-16
qcal electrons = 28.000000000000007 28.000000000000000
results for loop ,delta = 20 2.20436567250652502E-007
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294435985672
Coulomb contribution : 1310.7780787245213
Exch-correl contribution : -126.90644342229812
Total : -3041.1916205939260
from poisson: ecoul = 1310.7780787256140
eexc -126.90644342250918
v0, v0p = 195.90706850269530 -18004982.717189483
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 21
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
qcal electrons = 28.000000000000970 28.000000000000000
density iter 21 7.30474827874403615E-008
in Anderson_Mix -- completed SVD with values
4.7682781E-11 9.4664397E-14 3.0795872E-15 3.5174525E-16 7.4599526E-18
qcal electrons = 27.999999999999989 28.000000000000000
results for loop ,delta = 21 7.30474827874403615E-008
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294436001029
Coulomb contribution : 1310.7780787256140
Exch-correl contribution : -126.90644342250918
Total : -3041.1916205964867
from poisson: ecoul = 1310.7780787244169
eexc -126.90644342244802
v0, v0p = 195.90706850488851 -18004982.718161352
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 22
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
qcal electrons = 28.000000000000977 28.000000000000000
density iter 22 6.20815625072274285E-008
in Anderson_Mix -- completed SVD with values
1.0451646E-13 3.0815263E-15 3.5207875E-16 8.1912532E-18 2.9566909E-18
qcal electrons = 28.000000000000053 28.000000000000000
results for loop ,delta = 22 6.20815625072274285E-008
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294436038079
Coulomb contribution : 1310.7780787244169
Exch-correl contribution : -126.90644342244802
Total : -3041.1916205990142
from poisson: ecoul = 1310.7780787238573
eexc -126.90644342235575
v0, v0p = 195.90706850525356 -18004982.718362052
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 23
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
qcal electrons = 28.000000000000874 28.000000000000000
density iter 23 4.09609753835005533E-008
in Anderson_Mix -- completed SVD with values
4.6354836E-15 5.1483551E-16 4.4607603E-17 1.3207900E-17 2.9209215E-18
qcal electrons = 28.000000000000028 28.000000000000000
results for loop ,delta = 23 4.09609753835005533E-008
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294435996768
Coulomb contribution : 1310.7780787238573
Exch-correl contribution : -126.90644342235575
Total : -3041.1916205943471
from poisson: ecoul = 1310.7780787246572
eexc -126.90644342244774
v0, v0p = 195.90706850568586 -18004982.718489524
z , l = 28 0
nodes at e=0 5
returning from boundsr -- ierr= 1111
z , l = 28 1
nodes at e=0 3
returning from boundsr -- ierr= 111
z , l = 28 2
nodes at e=0 1
returning from boundsr -- ierr= 1
results for loop = 24
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
qcal electrons = 28.000000000000888 28.000000000000000
density iter 24 6.48856009567317022E-008
in Anderson_Mix -- completed SVD with values
2.0962744E-15 7.0723827E-17 4.2155959E-17 3.5233089E-18 8.2735173E-19
qcal electrons = 28.000000000000057 28.000000000000000
results for loop ,delta = 24 6.48856009567317022E-008
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294436046101
Coulomb contribution : 1310.7780787246572
Exch-correl contribution : -126.90644342244774
Total : -3041.1916206000537
dfatom converged in 24 iterations
for nz = 28
delta(density) = 6.48856009567317022E-008
results for loop = 24
n l occupancy energy
1 0 2.0000000E+00 -6.0322113E+02
2 0 2.0000000E+00 -7.1755574E+01
3 0 2.0000000E+00 -7.7915233E+00
4 0 1.0000000E+00 -3.3022129E-01
2 1 6.0000000E+00 -6.1679502E+01
3 1 6.0000000E+00 -4.8854923E+00
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01

Total energies
One-electron contribution: -1768.3294436046101
Kinetic energy contribution: 3083.3819987783486
Coulomb contribution : 1310.7780787246572
Electrostatic contribution: -5997.6671766393647
Exch-correl contribution : -126.90644342244774
Total : -3041.1916206000537
Total (alt form) : -3041.1916212834640
for each state enter c for core or v for valence
1 1 0 2.0000000E+00 -6.0322113E+02
2 2 0 2.0000000E+00 -7.1755574E+01
3 3 0 2.0000000E+00 -7.7915233E+00
4 4 0 1.0000000E+00 -3.3022129E-01
5 2 1 6.0000000E+00 -6.1679502E+01
6 3 1 6.0000000E+00 -4.8854923E+00
7 4 1 0.0000000E+00 -5.5317104E-02
8 3 2 9.0000000E+00 -3.4142240E-01
core and valence kinetic energies 2932.4142332969768
150.96776548137217
core and valence external potential energies -6633.2392036489218
-675.20605097317616
qcore,qvale,qtot,qchk= 17.999999999999932 10.000000000000028
27.999999999999961 28.000000000000888
zcore,zvale = 18.000000000000000 10.0000000000000000
from poisson: ecoul = 845.16353094215663
from poisson: ecoul = 77.641949873126038
from poisson: ecoul = 1310.7780787265076
eexc -106.32057208308790
eexc -13.108915284782531
eexc -126.90644342238259
core , valence and interaction coulomb energies
845.16353094215663 77.641949873126038 387.97259791122485
387.97259791110821 387.97259791108718
core , valence and interaction exc energies
-106.32057208308790 -13.108915284782531 -126.90644342238259
ec = -2961.9820114928762
ev = -459.70525090346047
ecv = 380.49564185671267
etotal = -3041.1916205396242
evale = -185.53018112983568
from poisson: ecoul = 0.30096127927608812
Self energy contribution 4 1.00000000000000000
0.30096127927608812
from poisson: ecoul = 0.86892499376527299
Self energy contribution 8 9.0000000000000000
0.86892499376527299
Total valence self energy contribution 8.1212862231635441
Perdew - Burke - Ernzerhof GGA
Enter maximum L for basis and projector functions
enter rc [and eventually: rc_shape, rc_vloc, rc_core]
adjusted rc 2.0053166698828058 2.0053166698828058
irc,rc = 1058 2.0053166698828058
adjusted rc_shape 2.0053166698828058
adjusted rc_vloc 2.0053166698828058
adjusted rc_core 2.0053166698828058
Found 3 valence basis functions
Allocating for 13 total basis functions
basis functions:
No. n l energy occ
1 4 0 -3.302213E-01 1.000000E+00
For l = 0 there are currently 1 basis functions
enter y to add additional functions or n to go to next l
enter energy for generalized function
2 999 0 4.000000E+00 0.000000E+00
For l = 0 there are currently 2 basis functions
enter y to add additional functions or n to go to next l
3 4 1 -5.531710E-02 0.000000E+00
For l = 1 there are currently 1 basis functions
enter y to add additional functions or n to go to next l
enter energy for generalized function
4 999 1 4.000000E+00 0.000000E+00
For l = 1 there are currently 2 basis functions
enter y to add additional functions or n to go to next l
5 3 2 -3.414224E-01 9.000000E+00
For l = 2 there are currently 1 basis functions
enter y to add additional functions or n to go to next l
enter energy for generalized function
6 999 2 1.000000E+00 0.000000E+00
For l = 2 there are currently 2 basis functions
enter y to add additional functions or n to go to next l
completed phi basis with 6 functions
setcoretail: x,y,z = 0.11325330905354691 -0.96939995098478782
8.2101177719507188
setcoretail: u0,u2,u4 = 2.4565995935123670 -4.0887392843716990
1.7453929999128790
coretailpoints = 1165
Enter "Bloechl", "Vanderbilt", or "custom" keywords for projector generation
method.
In case of "custom" choice, enter additional (optional) keywords:
- for partial waves pseudization scheme:
"bloechlps", "polynom", "polynom2 p qcut" or "RRKJ"
- for orthogonalization scheme: "GramSchmidtOrtho" or "VanderbiltOrtho"
Compensation charge shape defaults set to "sinc^2";
- Gaussian shape can be specified by adding "Gaussian" keyword and tol
(1.d-4, for ex).
- Bessel shape can be specified by adding "Besselshape" keyword
check hatden normalization 0.40852548463079630
from poisson: ecoul = 0.89066887783853566
Self energy for L=0 hat density 0.89066887783853566
To generate the local pseudopotential, this code can use:
1- a Troullier-Martins scheme for specified l value and energy
2- a non norm-conserving pseudopotential scheme for specified l value and
energy
3- a simple pseudization scheme using a single spherical Bessel function
For choice 1, enter (high) l value and energy e
For choice 2, enter (high) l value, energy e and "ultrasoft"
For choice 3, enter "bessel"
Vloc: Non norm-conserving form with l= 3;e= 0.0000E+00

Completed linsol with coefficients
-1.5600182E+00 -3.8559031E-01 5.3542362E-02 -3.1082269E-03
For each of the following basis functions enter rc
1 4 0 -3.3022129E-01
rc for this wfn 2.0053166698828058
Completed linsol with coefficients
-9.3406037E-03 2.2886071E+00 -2.9503009E+00 1.5901654E+00 -3.2776385E-01
2 999 0 4.0000000E+00
rc for this wfn 2.0053166698828058
Completed linsol with coefficients
3.5003907E+01 5.8411928E+01 -2.0364099E+02 1.4356007E+02 -3.2334920E+01
3 4 1 -5.5317104E-02
rc for this wfn 2.0053166698828058
Completed linsol with coefficients
3.0989831E-02 1.2065095E+00 -1.6829412E+00 9.5580376E-01 -2.0425611E-01
4 999 1 4.0000000E+00
rc for this wfn 2.0053166698828058
Completed linsol with coefficients
7.4859037E+00 -2.1235449E+00 -1.2576469E+01 1.0894337E+01 -2.6802266E+00
5 3 2 -3.4142240E-01
rc for this wfn 2.0053166698828058
Completed linsol with coefficients
6.5118327E+00 -1.7575583E+01 1.9792851E+01 -1.0542455E+01 2.1922862E+00
6 999 2 1.0000000E+00
rc for this wfn 2.0053166698828058
Completed linsol with coefficients
-5.0277607E+00 1.9300716E+01 -2.3349575E+01 1.2725490E+01 -2.6745869E+00
For l = 0 2 basis functions
For l = 1 2 basis functions
For l = 2 2 basis functions
qeff = -4.7913678540607769
tq = 4.7913678540616713
q00 = -4.7913678540607769
from poisson: ecoul = 10.768893675784732
eexc -3.1538024764784693
v0, v0p = 5.2435195497412090 -2.06502491770682998E-008
Error in vloc -- 7.91540398962735869E-004
abinit tq = 5.7372376146094410
check valence 10.0000000000000000 10.000000000000014
from poisson: ecoul = 65.150265319016398
eexc -11.812464404184251
from poisson: ecoul = 90.209611801897978
Check for ghosts with l 0 -0.33022128729569172
Found # nodes = 1
Check for ghosts with l 1 -5.53171044222095787E-002
Found # nodes = 0
Check for ghosts with l 2 -0.34142239673009978
Found # nodes = 0
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
core electrons 17.999999999999932 18.000000000000000
from poisson: ecoul = 845.16353094215663
coretail electrons 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
check l multipole 0 1.0000000000000004
check l multipole 0 1.0000000000000004
check l multipole 1 0.33333333333333370
check l multipole 1 0.33333333333333370
check l multipole 2 0.20000000000000001
check l multipole 2 0.20000000000000001
check l multipole 0 1.0000000000000004
check l multipole 1 0.33333333333333370
check l multipole 1 0.33333333333333370
check l multipole 2 0.20000000000000001
check l multipole 2 0.20000000000000001
check l multipole 0 1.0000000000000004
check l multipole 2 0.20000000000000001
check l multipole 0 1.0000000000000004
check l multipole 2 0.20000000000000001
check l multipole 1 0.33333333333333370
check l multipole 3 0.14285714285714274
check l multipole 1 0.33333333333333370
check l multipole 3 0.14285714285714274
check l multipole 0 1.0000000000000004
check l multipole 2 0.20000000000000001
check l multipole 1 0.33333333333333370
check l multipole 3 0.14285714285714274
check l multipole 1 0.33333333333333370
check l multipole 3 0.14285714285714274
check l multipole 0 1.0000000000000004
check l multipole 2 0.20000000000000001
check l multipole 4 0.11111111111111113
check l multipole 0 1.0000000000000004
check l multipole 2 0.20000000000000001
check l multipole 4 0.11111111111111113
check l multipole 0 1.0000000000000004
check l multipole 2 0.20000000000000001
check l multipole 4 0.11111111111111113
check l multipole 0 0.20830609395061925
check l multipole 0 0.20464586261814877
check l multipole 0 6.4368658411239785
check l multipole 0 7.1748003271536795
check l multipole 1 4.89523337515228030E-002
check l multipole 1 4.94682962342330168E-002
check l multipole 1 0.40324808326938738
check l multipole 1 0.43498974876881613
check l multipole 2 9.88254969942496952E-002
check l multipole 2 0.10398868565456179
check l multipole 2 0.10442032975970902
check l multipole 2 0.10357022698890517
check l multipole 0 280.59713956216081
check l multipole 0 424.87374206966695
check l multipole 1 1.2087631083436465
check l multipole 1 1.3465514293836434
check l multipole 1 13.486562935067674
check l multipole 1 17.394975487275406
check l multipole 2 3.1788074415704761
check l multipole 2 3.4595327607396911
check l multipole 2 1.2186558978769821
check l multipole 2 1.3440913950058637
check l multipole 0 4.44014175890554211E-002
check l multipole 0 3.97521818896692386E-002
check l multipole 2 2.30367675091755555E-002
check l multipole 2 2.33161743250007644E-002
check l multipole 0 0.37317932129147086
check l multipole 0 0.35671039474237398
check l multipole 2 0.16819288194400817
check l multipole 2 0.17820333815184908
check l multipole 1 3.42948068257653976E-002
check l multipole 1 4.68705348616518871E-002
check l multipole 3 5.22707000842680541E-002
check l multipole 3 5.45882458396666354E-002
check l multipole 1 5.64455695895522067E-002
check l multipole 1 4.52002910188968043E-002
check l multipole 3 6.75847113218269457E-002
check l multipole 3 6.70843077450305747E-002
check l multipole 0 3.8626711897940855
check l multipole 0 4.3240680867223036
check l multipole 2 1.5178965230317794
check l multipole 2 1.7456649219995508
check l multipole 1 0.38134867287486657
check l multipole 1 0.48963318811585671
check l multipole 3 0.45979386504198555
check l multipole 3 0.47150508427432575
check l multipole 1 0.31293906197559535
check l multipole 1 0.24559779406169049
check l multipole 3 0.35951794441479362
check l multipole 3 0.38049420963637343
check l multipole 0 0.89644399243560424
check l multipole 0 0.25937983873816273
check l multipole 2 0.18490005004346971
check l multipole 2 0.10752063984178464
check l multipole 4 0.18861942535290538
check l multipole 4 0.14767654335860658
check l multipole 0 -0.63652083523272973
check l multipole 0 9.47349912187318982E-002
check l multipole 2 -2.12269205210727100E-003
check l multipole 2 7.72464298683150363E-002
check l multipole 4 0.11317793628727919
check l multipole 4 0.15034154560162619
check l multipole 0 1.0356096199102398
check l multipole 0 0.21050596565742055
check l multipole 2 0.21247260896078779
check l multipole 2 0.13649193119474967
check l multipole 4 0.28909214521330912
check l multipole 4 0.26120154514289562
270 ; # Hartree matrix elements
check l multipole 0 1.0000000000000004
check l multipole 1 0.33333333333333370
check l multipole 2 0.20000000000000001
check l multipole 3 0.14285714285714274
check l multipole 4 0.11111111111111113
q00 = -4.7913678540607769
tqcore = -4.2627623332671210
from poisson: ecoul = 16.677073999430256
tq = 4.2627623853905785
from poisson: ecoul = 8.1415696609134542
eexc -2.6227446525270910
eexc -1.9568002938221627
eexc -106.32057208308790
eexc -106.31417448540478
eexc -126.21950515281007
exchange-correlation energy -20.571275026110214
core tail exchange error -6.39759768311876087E-003
eexc -3.1538024764784693
eexc -2.4668641966961840
eexc -126.21950515281007
New form of exchange-correlation energy -126.90644343259237
vlocal contribution -0.60843888337042928
evale from matrix elements -185.53018916848521
evale from AE calculation -185.53018112983568
difference in evale results -8.03864952558797086E-006
tildekin 13.384631922676451
tildepot -13.164249127192861
oneenergy -138.55852975560134
onehat -17.250095342940892
onehartree 124.92861176256798
texc -126.90644343259237
vlocal contribution -0.60843888337042928
tcore charge 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
ctctse,cthatse = 0.19853675960791475 0.82830867056298252
evale from matrix elements -1.85530189168485208E+02
calculating Fourier transforms of tp*tphi products For bound states only
Recalculating configuration:
4 0 1.0000000E+00 -3.3022129E-01
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
Total charge, Valence charge = 28.000000000000000
10.0000000000000000
Machaccur = 2.22044604925031308E-016
Machaccur = 2.22044604925031308E-016
Density convergence parameter set to at least 1.00000000000000008E-005
Delta core den = 17.471394531329786
tcore total = 0.52860544447086477
from poisson: ecoul = 0.19853675960791475
results for loop = 1
n l occupancy energy
4 0 1.0000000E+00 -3.3022129E-01
4 1 0.0000000E+00 -5.5317104E-02
3 2 9.0000000E+00 -3.4142240E-01
loop = 1 Q00 = -4.7913678540606179
x, density scaling 4.2627623853905785 0.99999999999995892
tq = 4.2627623853904009
from poisson: ecoul = 8.1415696609127863
dEdQ old 4.8266315451882704
dEdQ new 4.8266315259496988
dEdQ = 1.2263871138407212
tcore+tden total 4.7913678540615061
from poisson: ecoul = 10.768893675783961
eexc -3.1538024764783268
from poisson: ecoul = 8.1415696609127863
eexc -126.21950515281043
eexc -2.4668641966961653
loop, Etotal, delta 1 -1.8553019E+02 0.0000000E+00
results for loop = 2
n l occupancy energy
4 0 1.0000000E+00 -3.3022417E-01
4 1 0.0000000E+00 -5.5316591E-02
3 2 9.0000000E+00 -3.4142406E-01
loop = 2 Q00 = -4.7904956438940038
x, density scaling 4.2618901738166155 1.0000000003301761
tden delta 8.47257582921413094E-002
second delta 9.91640016191362023E-002
Q00 after Andersonmix = -4.7909317489773109
x, density scaling 4.2623262813606777 0.99999999975281539
tq = 4.2623262803070876
from poisson: ecoul = 8.1401271051681707
dEdQ old 4.8262885906069863
dEdQ new 4.8262885721126061
dEdQ = 1.2266739670965718
tcore+tden total 4.7909317247779502
from poisson: ecoul = 10.767262452717256
eexc -3.1535203598602246
from poisson: ecoul = 8.1401271051681707
eexc -126.22087478289032
eexc -2.4664390573467392
loop, Etotal, delta 2 -1.8553180E+02 9.9164002E-02
results for loop = 3
n l occupancy energy
4 0 1.0000000E+00 -3.3013938E-01
4 1 0.0000000E+00 -5.5290374E-02
3 2 9.0000000E+00 -3.4079741E-01
loop = 3 Q00 = -4.7919596789206000
x, density scaling 4.2633542088444054 1.0000000003297826
tden delta 4.50056547521096931E-002
second delta 5.15907928044733802E-002
in Anderson_Mix -- completed SVD with values
7.9507808E-05
in Anderson_Mix -- completed SVD with values
3.8281135E-05
Q00 after Andersonmix = -4.7918828270615323
x, density scaling 4.2626825059312550 1.0001395488543272
tq = 4.2632773583913215
from poisson: ecoul = 8.1433382621937316
dEdQ old 4.8271979435705594
dEdQ new 4.8271979251722632
dEdQ = 1.2279268365556486
tcore+tden total 4.7918828028621911
from poisson: ecoul = 10.770936227671607
eexc -3.1541518851012413
from poisson: ecoul = 8.1433382621937316
eexc -126.21771151555684
eexc -2.4662189599007407
loop, Etotal, delta 3 -1.8553111E+02 5.1590793E-02
results for loop = 4
n l occupancy energy
4 0 1.0000000E+00 -3.3032875E-01
4 1 0.0000000E+00 -5.5361903E-02
3 2 9.0000000E+00 -3.4184781E-01
loop = 4 Q00 = -4.7896665040096371
x, density scaling 4.2610610339320498 1.0000000003302869
tden delta 0.11624493908763843
second delta 0.11880562831848449
in Anderson_Mix -- completed SVD with values
2.2151497E-04 4.5465200E-06
in Anderson_Mix -- completed SVD with values
6.9625720E-05 9.2112063E-06
Q00 after Andersonmix = -4.7912840199526618
x, density scaling 4.2626807104276869 0.99999949347713657
tq = 4.2626785512824528
from poisson: ecoul = 8.1411278498771669
dEdQ old 4.8265695190023674
dEdQ new 4.8265695007113232
dEdQ = 1.2274008042601476
tcore+tden total 4.7912839957533144
from poisson: ecoul = 10.768404495314952
eexc -3.1536840562057837
from poisson: ecoul = 8.1411278498771669
eexc -126.21967635620136
eexc -2.4661451425361696
loop, Etotal, delta 4 -1.8553108E+02 1.1880563E-01
results for loop = 5
n l occupancy energy
4 0 1.0000000E+00 -3.3023580E-01
4 1 0.0000000E+00 -5.5330846E-02
3 2 9.0000000E+00 -3.4119906E-01
loop = 5 Q00 = -4.7911754605939896
x, density scaling 4.2625699905174903 1.0000000003299148
tden delta 8.32486492857712965E-003
second delta 8.46667282149169212E-003
in Anderson_Mix -- completed SVD with values
2.9481028E-04 4.6098931E-06 8.0129413E-07
in Anderson_Mix -- completed SVD with values
6.9673727E-05 1.2323549E-05 3.6252028E-10
Q00 after Andersonmix = -4.7912495380273032
x, density scaling 4.2626381955950947 1.0000013779640036
tq = 4.2626440693571022
from poisson: ecoul = 8.1409378675332924
dEdQ old 4.8265095629802284
dEdQ new 4.8265095447588715
dEdQ = 1.2273311134828204
tcore+tden total 4.7912495138279638
from poisson: ecoul = 10.768184333199592
eexc -3.1536309901911466
from poisson: ecoul = 8.1409378675332924
eexc -126.21980039197804
eexc -2.4661521768275501
loop, Etotal, delta 5 -1.8553026E+02 8.4666728E-03
results for loop = 6
n l occupancy energy
4 0 1.0000000E+00 -3.3023863E-01
4 1 0.0000000E+00 -5.5332231E-02
3 2 9.0000000E+00 -3.4118250E-01
loop = 6 Q00 = -4.7912345735001498
x, density scaling 4.2626291034237118 1.0000000003298959
tden delta 1.20201718897516331E-003
second delta 1.23325319186339986E-003
in Anderson_Mix -- completed SVD with values
2.9505620E-04 4.6099724E-06 1.0504116E-06 4.0262766E-09
in Anderson_Mix -- completed SVD with values
6.9676986E-05 1.2328441E-05 3.7261030E-10 2.5601307E-14
Q00 after Andersonmix = -4.7912419780022093
x, density scaling 4.2626354541427682 1.0000002475438583
tq = 4.2626365093319860
from poisson: ecoul = 8.1409168095687416
dEdQ old 4.8265034007092256
dEdQ new 4.8265033825052903
dEdQ = 1.2273171489206447
tcore+tden total 4.7912419538028566
from poisson: ecoul = 10.768160100366682
eexc -3.1536254936442356
from poisson: ecoul = 8.1409168095687416
eexc -126.21983314263950
eexc -2.4661579647954790
loop, Etotal, delta 6 -1.8553021E+02 1.2332532E-03
results for loop = 7
n l occupancy energy
4 0 1.0000000E+00 -3.3023630E-01
4 1 0.0000000E+00 -5.5330715E-02
3 2 9.0000000E+00 -3.4117244E-01
loop = 7 Q00 = -4.7912551142126940
x, density scaling 4.2626496441362871 1.0000000003298870
tden delta 8.46219562672592272E-004
second delta 8.75848315924558684E-004
in Anderson_Mix -- completed SVD with values
2.9506502E-04 4.6100345E-06 1.0540569E-06 6.0540372E-09 3.4559218E-12
in Anderson_Mix -- completed SVD with values
6.9677293E-05 1.2328671E-05 4.3245479E-10 5.3146624E-14 1.3643272E-15
Q00 after Andersonmix = -4.7912440701174521
x, density scaling 4.2626393639324345 0.99999982112369079
tq = 4.2626386014472422
from poisson: ecoul = 8.1409242528072827
dEdQ old 4.8265050446841293
dEdQ new 4.8265050264785652
dEdQ = 1.2273147813328227
tcore+tden total 4.7912440459181029
from poisson: ecoul = 10.768168477498518
eexc -3.1536269032281585
from poisson: ecoul = 8.1409242528072827
eexc -126.21983010805869
eexc -2.4661609779644351
loop, Etotal, delta 7 -1.8553020E+02 8.7584832E-04
results for loop = 8
n l occupancy energy
4 0 1.0000000E+00 -3.3023658E-01
4 1 0.0000000E+00 -5.5330736E-02
3 2 9.0000000E+00 -3.4117492E-01
loop = 8 Q00 = -4.7912493495943709
x, density scaling 4.2626438795179498 1.0000000003298908
tden delta 2.81030331457413421E-004
second delta 2.93667293759905621E-004
in Anderson_Mix -- completed SVD with values
2.1999355E-04 1.1933885E-06 4.0691411E-08 1.5673540E-09 4.3159038E-13
in Anderson_Mix -- completed SVD with values
4.1218901E-05 2.5063795E-06 8.4304191E-11 5.4370318E-15 5.3333614E-17
Q00 after Andersonmix = -4.7912448217923282
x, density scaling 4.2626400161184446 0.99999984446344792
tq = 4.2626393531221147
from poisson: ecoul = 8.1409269679832175
dEdQ old 4.8265057557166520
dEdQ new 4.8265057375106526
dEdQ = 1.2273134623899771
tcore+tden total 4.7912447975929888
from poisson: ecoul = 10.768171568165487
eexc -3.1536274545193237
from poisson: ecoul = 8.1409269679832175
eexc -126.21982954515771
eexc -2.4661624969989031
loop, Etotal, delta 8 -1.8553020E+02 2.9366729E-04
results for loop = 9
n l occupancy energy
4 0 1.0000000E+00 -3.3023669E-01
4 1 0.0000000E+00 -5.5330764E-02
3 2 9.0000000E+00 -3.4117571E-01
loop = 9 Q00 = -4.7912475359613902
x, density scaling 4.2626420658849762 1.0000000003298892
tden delta 1.36153183482356311E-004
second delta 1.42686481566762618E-004
in Anderson_Mix -- completed SVD with values
7.4461974E-05 2.1193397E-07 1.5707861E-09 1.7225323E-10 1.6970171E-14
in Anderson_Mix -- completed SVD with values
3.1669774E-06 2.5580240E-09 5.3910266E-11 8.6663572E-16 6.5324906E-21
Q00 after Andersonmix = -4.7912461344821651
x, density scaling 4.2626401712808759 1.0000001160152054
tq = 4.2626406658119596
from poisson: ecoul = 8.1409319464427288
dEdQ old 4.8265072018769910
dEdQ new 4.8265071836708451
dEdQ = 1.2273132565007845
tcore+tden total 4.7912461102828301
from poisson: ecoul = 10.768177279827320
eexc -3.1536285153832306
from poisson: ecoul = 8.1409319464427288
eexc -126.21982676469348
eexc -2.4661637383476132
loop, Etotal, delta 9 -1.8553020E+02 1.4268648E-04
results for loop = 10
n l occupancy energy
4 0 1.0000000E+00 -3.3023687E-01
4 1 0.0000000E+00 -5.5330822E-02
3 2 9.0000000E+00 -3.4117701E-01
loop = 10 Q00 = -4.7912445296801929
x, density scaling 4.2626390596037691 1.0000000003298917
tden delta 8.03332802158378023E-005
second delta 8.25487374414971459E-005
in Anderson_Mix -- completed SVD with values
5.1267959E-07 2.4228565E-09 8.4613379E-10 2.6839576E-11 7.9290463E-15
in Anderson_Mix -- completed SVD with values
8.8073873E-09 9.5085615E-11 1.0924212E-12 1.9614172E-16 4.3435673E-20
Q00 after Andersonmix = -4.7912456010411972
x, density scaling 4.2626401804450191 0.99999998872200457
tq = 4.2626401323709810
from poisson: ecoul = 8.1409299118432106
dEdQ old 4.8265066071054799
dEdQ new 4.8265065888993242
dEdQ = 1.2273121666902456
tcore+tden total 4.7912455768418392
from poisson: ecoul = 10.768174944345088
eexc -3.1536280793832563
from poisson: ecoul = 8.1409299118432106
eexc -126.21982901278996
eexc -2.4661641045687692
loop, Etotal, delta 10 -1.8553020E+02 8.2548737E-05
results for loop = 11
n l occupancy energy
4 0 1.0000000E+00 -3.3023680E-01
4 1 0.0000000E+00 -5.5330798E-02
3 2 9.0000000E+00 -3.4117645E-01
loop = 11 Q00 = -4.7912458471830552
x, density scaling 4.2626403771066341 1.0000000003298910
tden delta 1.23986660151509468E-005
second delta 1.26982166191926348E-005
in Anderson_Mix -- completed SVD with values
1.5849638E-08 9.9923401E-10 3.6318591E-11 1.4777191E-14 1.6096097E-15
in Anderson_Mix -- completed SVD with values
6.7474447E-10 7.0335752E-11 1.4434979E-13 2.9597171E-18 4.9023159E-20
Q00 after Andersonmix = -4.7912456767186171
x, density scaling 4.2626402084432895 0.99999999990736099
tq = 4.2626402080484036
from poisson: ecoul = 8.1409301860308450
dEdQ old 4.8265066852488863
dEdQ new 4.8265066670426888
dEdQ = 1.2273122781864332
tcore+tden total 4.7912456525192688
from poisson: ecoul = 10.768175258417745
eexc -3.1536281367519496
from poisson: ecoul = 8.1409301860308450
eexc -126.21982872079667
eexc -2.4661640796621676
loop, Etotal, delta 11 -1.8553020E+02 1.2698217E-05
results for loop = 12
n l occupancy energy
4 0 1.0000000E+00 -3.3023681E-01
4 1 0.0000000E+00 -5.5330802E-02
3 2 9.0000000E+00 -3.4117654E-01
loop = 12 Q00 = -4.7912456510720194
x, density scaling 4.2626401809955867 1.0000000003298937
tden delta 1.65826134249911694E-006
second delta 1.69643455563656036E-006
in Anderson_Mix -- completed SVD with values
2.2704854E-09 5.2533798E-11 2.1572095E-14 5.9886545E-15 4.1577420E-16
in Anderson_Mix -- completed SVD with values
1.4569814E-10 2.0942441E-12 1.1590219E-13 5.4516196E-19 7.7303320E-22
Q00 after Andersonmix = -4.7912456678752422
x, density scaling 4.2626402011772173 0.99999999953733143
tq = 4.2626401992050242
from poisson: ecoul = 8.1409301525391466
dEdQ old 4.8265066764311726
dEdQ new 4.8265066582249583
dEdQ = 1.2273122779040273
tcore+tden total 4.7912456436758859
from poisson: ecoul = 10.768175220301153
eexc -3.1536281301837028
from poisson: ecoul = 8.1409301525391466
eexc -126.21982874048676
eexc -2.4661640731981671
loop, Etotal, delta 12 -1.8553020E+02 1.6964346E-06
results for loop = 13
n l occupancy energy
4 0 1.0000000E+00 -3.3023681E-01
4 1 0.0000000E+00 -5.5330802E-02
3 2 9.0000000E+00 -3.4117653E-01
loop = 13 Q00 = -4.7912456723963981
x, density scaling 4.2626402023199770 1.0000000003298910
tden delta 4.89435104914996113E-007
second delta 4.97103177488889373E-007
in Anderson_Mix -- completed SVD with values
4.8891191E-10 4.5510006E-12 6.1282583E-15 5.4933040E-16 2.7864766E-16
in Anderson_Mix -- completed SVD with values
4.2239728E-11 2.0349825E-12 2.8397338E-15 5.5999031E-19 7.4093547E-22
Q00 after Andersonmix = -4.7912456696328771
x, density scaling 4.2626402041816851 0.99999999924482896
tq = 4.2626402009626672
from poisson: ecoul = 8.1409301576419555
dEdQ old 4.8265066776225813
dEdQ new 4.8265066594163555
dEdQ = 1.2273122825543370
tcore+tden total 4.7912456454335306
from poisson: ecoul = 10.768175226069708
eexc -3.1536281311818004
from poisson: ecoul = 8.1409301576419555
eexc -126.21982873059196
eexc -2.4661640706084786
loop, Etotal, delta 13 -1.8553020E+02 4.9710318E-07
results for loop = 14
n l occupancy energy
4 0 1.0000000E+00 -3.3023681E-01
4 1 0.0000000E+00 -5.5330802E-02
3 2 9.0000000E+00 -3.4117653E-01
loop = 14 Q00 = -4.7912456664528156
x, density scaling 4.2626401963763794 1.0000000003298946
tden delta 2.88459838436800569E-007
second delta 2.92668500426685010E-007
in Anderson_Mix -- completed SVD with values
3.6014280E-10 1.0176787E-14 3.0047072E-15 3.6870837E-16 1.9858494E-17
in Anderson_Mix -- completed SVD with values
2.7566061E-11 1.1265266E-12 8.7493286E-16 1.0394308E-19 1.4515362E-23
Q00 after Andersonmix = -4.7912456686612765
x, density scaling 4.2626401990599945 1.0000000002184251
tq = 4.2626401999910684
from poisson: ecoul = 8.1409301556801079
dEdQ old 4.8265066775377541
dEdQ new 4.8265066593315122
dEdQ = 1.2273122834310293
tcore+tden total 4.7912456444619318
from poisson: ecoul = 10.768175223985622
eexc -3.1536281311656227
from poisson: ecoul = 8.1409301556801079
eexc -126.21982873243049
eexc -2.4661640698679612
loop, Etotal, delta 14 -1.8553020E+02 2.9266850E-07
results for loop = 15
n l occupancy energy
4 0 1.0000000E+00 -3.3023681E-01
4 1 0.0000000E+00 -5.5330802E-02
3 2 9.0000000E+00 -3.4117653E-01
loop = 15 Q00 = -4.7912456697724801
x, density scaling 4.2626401996960590 1.0000000003298910
tden delta 1.85306234217989865E-007
second delta 1.87265119523496654E-007
in Anderson_Mix -- completed SVD with values
5.6716150E-11 7.9290834E-15 7.8551352E-16 2.2812333E-17 1.3567865E-17
in Anderson_Mix -- completed SVD with values
2.7104810E-12 6.8093111E-15 1.3130431E-17 5.0966440E-20 2.0505394E-24
Q00 after Andersonmix = -4.7912456689263196
x, density scaling 4.2626402003988977 0.99999999996650146
tq = 4.2626402002560999
from poisson: ecoul = 8.1409301560593015
dEdQ old 4.8265066776225947
dEdQ new 4.8265066594163351
dEdQ = 1.2273122845009217
tcore+tden total 4.7912456447269625
from poisson: ecoul = 10.768175224417575
eexc -3.1536281312824990
from poisson: ecoul = 8.1409301560593015
eexc -126.21982873041510
eexc -2.4661640691289994
loop, Etotal, delta 15 -1.8553020E+02 1.8726512E-07
results for loop = 16
n l occupancy energy
4 0 1.0000000E+00 -3.3023681E-01
4 1 0.0000000E+00 -5.5330802E-02
3 2 9.0000000E+00 -3.4117653E-01
loop = 16 Q00 = -4.7912456687473108
x, density scaling 4.2626401986708915 1.0000000003298906
tden delta 9.15676999092951593E-008
second delta 9.18678739940672939E-008
in Anderson_Mix -- completed SVD with values
1.2090488E-12 1.0416849E-15 3.8552341E-16 2.1154706E-17 3.5937243E-19
in Anderson_Mix -- completed SVD with values
5.2627442E-14 3.1862808E-17 6.9892122E-18 1.2050021E-20 7.6523238E-26
Q00 after Andersonmix = -4.7912456688528424
x, density scaling 4.2626402006353015 0.99999999989380439
tq = 4.2626402001826245
from poisson: ecoul = 8.1409301557684657
dEdQ old 4.8265066774879726
dEdQ new 4.8265066592817263
dEdQ = 1.2273122845994449
tcore+tden total 4.7912456446534870
from poisson: ecoul = 10.768175224068271
eexc -3.1536281312048069
from poisson: ecoul = 8.1409301557684657
eexc -126.21982873032935
eexc -2.4661640689509787
loop, Etotal, delta 16 -1.8553020E+02 9.1867874E-08
results for loop = 17
n l occupancy energy
4 0 1.0000000E+00 -3.3023681E-01
4 1 0.0000000E+00 -5.5330802E-02
3 2 9.0000000E+00 -3.4117653E-01
loop = 17 Q00 = -4.7912456687287035
x, density scaling 4.2626401986522655 1.0000000003298950
tden delta 7.87268826400170721E-008
second delta 7.88994286966226612E-008
in Anderson_Mix -- completed SVD with values
2.0647815E-14 3.8620653E-16 1.6240986E-16 9.5039680E-19 3.0883007E-19
in Anderson_Mix -- completed SVD with values
8.7265477E-16 1.5415671E-17 3.1544237E-20 1.3342382E-21 3.5646703E-27
Q00 after Andersonmix = -4.7912456688020102
x, density scaling 4.2626402006820836 0.99999999987090449
tq = 4.2626402001317976
from poisson: ecoul = 8.1409301555061422
dEdQ old 4.8265066773720191
dEdQ new 4.8265066591657888
dEdQ = 1.2273122846138094
tcore+tden total 4.7912456446026557
from poisson: ecoul = 10.768175223754099
eexc -3.1536281311255778
from poisson: ecoul = 8.1409301555061422
eexc -126.21982873031915
eexc -2.4661640688516555
loop, Etotal, delta 17 -1.8553020E+02 7.8899429E-08
results for loop = 18
n l occupancy energy
4 0 1.0000000E+00 -3.3023681E-01
4 1 0.0000000E+00 -5.5330802E-02
3 2 9.0000000E+00 -3.4117653E-01
loop = 18 Q00 = -4.7912456687024365
x, density scaling 4.2626401986260225 1.0000000003298894
tden delta 8.41259153027667036E-008
second delta 8.42505266391982123E-008
in Anderson_Mix -- completed SVD with values
2.0472424E-15 1.6624926E-16 6.3034734E-18 1.0649181E-18 2.0497837E-20
in Anderson_Mix -- completed SVD with values
8.0893120E-17 1.5645307E-19 2.9746196E-20 5.3771514E-23 1.1593170E-27
Q00 after Andersonmix = -4.7912456687522251
x, density scaling 4.2626402006672119 0.99999999986271393
tq = 4.2626402000820098
from poisson: ecoul = 8.1409301550886131
dEdQ old 4.8265066772118193
dEdQ new 4.8265066590055818
dEdQ = 1.2273122845144351
tcore+tden total 4.7912456445528759
from poisson: ecoul = 10.768175223262414
eexc -3.1536281310114900
from poisson: ecoul = 8.1409301550886131
eexc -126.21982873040236
eexc -2.4661640688053210
loop, Etotal, delta 18 -1.8553020E+02 8.4250527E-08
SCFPAW converged in 18 iterations -- delta =
8.42505266391982123E-008
calculating log derivatives at irc 2.0053166698828058
calculating Fourier transforms of hatpot for each l
calculating Fourier transforms of tphi For bound states only
calculating Fourier transforms of vloc and tden
Enter 0 to end program
Enter 1 to run SCFPAW

[abinit-forum] logderiv.l files missing, jadhikari, 08/26/2009
- Re: [abinit-forum] logderiv.l files missing, Alain Jacques, 08/27/2009
  - Re: [abinit-forum] logderiv.l files missing, jadhikari, 08/27/2009
    - Re: [abinit-forum] logderiv.l files missing, Alain Jacques, 08/27/2009