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- From: laurent.pedesseau@insa-rennes.fr
- To: forum@abinit.org
- Subject: Indium 4p6,4d10,5s2,5p1 troubles
- Date: Fri, 17 Nov 2006 11:06:20 +0100
Dear ABINIT,
I am working on InAs/InP.
I would like to generate properly the Indium's pseudo potential.
I did the test for In (4d10,5s2,5p1) and P (3s2,3p3).
Apparently, everything is correct, I mean I don't have any ghost state.
And more than that I could found a good lattice parameter(InP) ao=5.884A. I
mean close to the experimental value 5.86A.
Here is my problem, when I tried to add 4p6 at In (4p6,4d10,5s2,5p1). Before
doing my test on the lattice parameter, I checked that I generated the pseudo
potential without ghost states.
However, I calculated a bad lattice parameter ao.
Below, you can check if there is a mistake somewhere on my files eg
In_4_p6_4_d10_5_s2_5_p1.LDA.ini,
In_4_p6_4_d10_5_s2_5_p1.LDA.rs_1.50_rp_2.38_rd_3.20_rf_4.20.dat,
In_4_p6_4_d10_5_s2_5_p1.LDA.rs_1.50_rp_2.38_rd_3.20_rf_4.20.test,
xv.In_4_p6_4_d10_5_s2_5_p1.LDA.rs_1.50_rp_2.38_rd_3.20_rf_4.20.lder_sd.agr
Do you have an idea?
Best Regards,
Laurent PEDESSEAU
PostDoc SANDIE network
INSA RENNES
--> In_4_p6_4_d10_5_s2_5_p1.LDA.ini
49.00 7 4 8 0.00 : z nc nv
1 0 2.00 : n l f
2 0 2.00
2 1 6.00
3 0 2.00
3 1 6.00
3 2 10.00
4 0 2.00
4 1 6.00
4 2 10.00
5 0 2.00
5 1 1.00
3 "t" : lmax s_pp_def
0 1.500 0 "t"
1 2.385 0 "t"
2 3.200 0 "t"
3 4.200 0 "t"
--> In_4_p6_4_d10_5_s2_5_p1.LDA.rs_1.50_rp_2.38_rd_3.20_rf_4.20.dat
#info /home/lens/bin/psgen
In_4_p6_4_d10_5_s2_5_p1.LDA.rs_1.50_rp_2.38_rd_3.20_rf_4.20 10:48:26 nov 17
2006 lens
fhi pseudopotential tool fhipp - version rev270603B
chemical symbol In
nuclear charge 49.00
total charge 0.00
number of core states 7
number of valence states 4
exchange-correlation model 8 LDA CA Perdew/Wang 1991
scalar-relativistic mode
parameters radial mesh 547 1.024700 0.127551E-03
=== all-electron atom ===
< n l occupation eigenvalue(eV)
< 1 1 0 2.0000 -27721.3622 -1018.7333
< 2 2 0 2.0000 -4151.5905 -152.5669
< 3 2 1 6.0000 -3728.6093 -137.0228
< 4 3 0 2.0000 -787.2631 -28.9312
< 5 3 1 6.0000 -648.7377 -23.8405
< 6 3 2 10.0000 -433.0084 -15.9126
< 7 4 0 2.0000 -119.4680 -4.3903
< 8 4 1 6.0000 -78.0526 -2.8684
< 9 4 2 10.0000 -18.7176 -0.6879
< 10 5 0 2.0000 -8.4821 -0.3117
< 11 5 1 1.0000 -2.6980 -0.0992
(Hartree a.u.)
total energy -5876.44709
kinetic energy 6123.43633
orbital energy -3558.36071
coulomb energy -14214.01105
hartree energy 2368.38481
exchange-correlation energy -154.25718
xc potential energy -204.55561
number of iterations 24 convergence 0.0E+00
core kinetic energy 5911.71359
core orbital energy -3533.54945
core potential energy -9445.26304
integrated density 49.00000
... 1st derivative test 1 = 1.00000
... 2nd derivative test 1 = 1.00000
fhipp - all-electron atom done
=== TROULLIER-MARTINS mode === t
l n radius: node peak default core
x 0 5 1.012 2.105 2.440
x 1 4 0.410 0.813 2.540
x 2 4 0.401 0.918 2.340
x 3 4 0.000 0.000 2.340
=== pseudo atom ===
l type rcore rmatch eigenvalue(eV) norm test slope
test
all-electron pseudo 1 = 1 =
0 t 1.4956523 1.5325949 -8.4821128 -8.4819267 1.0000203
1.0000993
1 t 2.3777633 2.4364941 -78.0526143 -78.0526301 1.0000170
0.9999900
1 troullier-martins -2.6980305 -2.1358889
(excited state!)
2 t 3.1866140 3.2653234 -18.7176145 -18.7176471 1.0000034
1.0000005
3 t 4.1676723 4.2706138 -2.6980305 -2.6980368 0.9999986
0.9999986
--- linearized core-valence XC ---
c-v equidensity radius 0.62137
(Hartree a.u.)
total energy -136.54750
kinetic energy 50.57329
potential energy -290.34474
hartree energy 115.64401
xc energy -12.42007
c energy -1.20175
integrated valence density 19.00000
... 1st derivative test 1 = 1.00000
... 2nd derivative test 1 = 1.00000
coulomb tail beyond radius 1.460 (tolerance 1.0E-03)
y range plot -25 1 6
fhipp - done for input @
@ 49.00 7 4 8 0.00E+00 : z nc nv iexc rnlc
@ 1 0 2.00 : n l f
@ 2 0 2.00
@ 2 1 6.00
@ 3 0 2.00
@ 3 1 6.00
@ 3 2 10.00
@ 4 0 2.00
@ 4 1 6.00
@ 4 2 10.00
@ 5 0 2.00
@ 5 1 1.00
@ 3 t : ltmx spptype
@ 0 1.50 0.00E+00 t : lt rct et spptype
@ 1 2.38 0.00E+00 t
@ 2 3.20 0.00E+00 t
@ 3 4.20 0.00E+00 t
--> In_4_p6_4_d10_5_s2_5_p1.LDA.rs_1.50_rp_2.38_rd_3.20_rf_4.20.test
#info /home/lens/bin/pswatch
In_4_p6_4_d10_5_s2_5_p1.LDA.rs_1.50_rp_2.38_rd_3.20_rf_4.20 10:48:38 nov 17
2006 lens
fhi pseudopotential tool pslp - version rev270603B
chemical symbol In
nuclear charge 49.00
number of valence electrons 19.00
number of valence states 4
exchange-correlation model 8 LDA CA Perdew/Wang 1991
parameters radial mesh 547 1.024700 0.127551E-03
input pseudopotentials up to f
=== pseudo atom (Hartree a.u.) ===
< n l occupation eigenvalue(eV) potential energy
< 1 2 1 6.0000 -78.5352 -19.35563
< 2 3 2 10.0000 -19.1910 -15.18402
< 3 1 0 2.0000 -8.8219 -8.14377
< 4 3 1 1.0000 -2.3729 -5.74541
total energy -136.54717
kinetic energy 50.53674
ionic pseudopotential energy -290.00689
hartree energy 115.32368
xc energy -12.40070
local potential energy -234.83537
xc potential energy -16.28186
integrated valence density 19.00000
number of iterations 24 convergence 0.0E+00
y range plot -25 1 6
pslp - pseudoatom done - now testing
--- assuming scalar-relativistic all-electron atom ---
--- f component taken as local potential ---
--- input wavefunctions used for kb potentials ---
--- kb potentials: spectrum of bound states (eV) ---
l e0 e1 e2
semilocal 0 -8.8202 -0.4134 0.0000
nonlocal 0 -8.8202 -0.4122 0.0000
semilocal 1 -78.5352 -2.3723 0.0000
nonlocal 1 -78.5352 -2.3931 0.0000
semilocal 2 -19.1909 0.0000 0.0000
nonlocal 2 -19.1910 0.0000 0.0000
--- analysis of kb potentials: s waves ---
* no ghost (ekb > 0, eloc0 < eref < eloc1)
kb cosine 0.0114
kb energy 2792.7310 eV ekb
local potential groundstate -17.9796 eV eloc0
dto. 1st excited state -1.5606 eV eloc1
reference energy -8.8219 eV eref
--- analysis of kb potentials: p waves ---
* no ghost (ekb < 0, eref < eloc0)
kb cosine -0.9131
kb energy -155.9269 eV ekb
local potential groundstate -6.3904 eV eloc0
dto. 1st excited state -0.0731 eV eloc1
reference energy -78.5352 eV eref
--- analysis of kb potentials: d waves ---
& dftseq - no bound state found (iter): e=>0 n l 3 2
note: for the local potential no bound d state is
found, the ghost state analysis will assume
a zero groundstate energy (variable eloc0)
& dftseq - no bound state found (iter): e=>0 n l 4 2
note: for the local potential no bound excited d state
is found, the ghost state analysis will assume
a zero 1st excited state energy (variable eloc1)
* no ghost (ekb < 0, eref < eloc0)
kb cosine -0.8207
kb energy -106.6908 eV ekb
local potential groundstate 0.0000 eV eloc0
dto. 1st excited state 0.0000 eV eloc1
reference energy -2.3729 eV eref
--- logarithmic derivatives: at radius = 3.6001 ---
--- nonlocal potentials ---
--- all-electron potential ---
--- semilocal potentials ---
--- kinetic energy convergence in momentum space ---
l n bracket cutoff norm kinet. energy
(eV) (Ry) (Hartree)
ck 0 1.0E+00 24 0.997442 0.285979E+00
ck 0 1.0E-01 35 0.999873 0.318233E+00
ck 0 1.0E-02 130 0.999996 0.321317E+00
ck 0 1.0E-03 158 1.000001 0.321663E+00
cx 0 1 1.000000 0.321672E+00
ck 1 1.0E+00 25 0.996759 0.309852E+01
ck 1 1.0E-01 32 0.999796 0.313007E+01
ck 1 1.0E-02 50 0.999986 0.313278E+01
ck 1 1.0E-03 74 0.999999 0.313311E+01
cx 1 2 1.000000 0.313314E+01
ck 1 1.0E+00 18 0.996866 0.324904E+00
ck 1 1.0E-01 30 0.999777 0.355757E+00
ck 1 1.0E-02 38 0.999983 0.359009E+00
ck 1 1.0E-03 44 0.999999 0.359323E+00
cx 1 3 1.000000 0.359359E+00
ck 2 1.0E+00 21 0.995864 0.303708E+01
ck 2 1.0E-01 28 0.999692 0.306985E+01
ck 2 1.0E-02 34 0.999983 0.307322E+01
ck 2 1.0E-03 56 0.999999 0.307348E+01
cx 2 3 1.000000 0.307352E+01
--- coulomb tail of pseudopotentials ---
Tolerance 1.0E-03 is met for
l= 1 at radii > 2.558
l= 2 at radii > 2.558
l= 3 at radii > 3.110
l= 4 at radii > 3.969
--- done & exiting ---
--> xv.In_4_p6_4_d10_5_s2_5_p1.LDA.rs_1.50_rp_2.38_rd_3.20_rf_4.20.lder_sd.agr
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&
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-0,698232 -19
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- Indium 4p6,4d10,5s2,5p1 troubles, laurent . pedesseau, 11/17/2006
- Re: [abinit-forum] Indium 4p6,4d10,5s2,5p1 troubles, Resul Eryigit, 11/22/2006
- Re: [abinit-forum] Indium 4p6,4d10,5s2,5p1 troubles, Andrew Rappe, 11/22/2006
- Re: [abinit-forum] Indium 4p6,4d10,5s2,5p1 troubles, Resul Eryigit, 11/22/2006
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