[Wien] LO and lo in the WaveFunctions
fatemeh.mirjani
f_mirjani at ph.iut.ac.ir
Mon Oct 13 13:18:24 CEST 2008
Dear Prof. Blaha;
According to the result of running for Silicon I've doubted in the correctness of some issues :
I've extracted the radial wave functions and almblm from l2main.F as the following commands:
!......for momentum program
IF(MODUS.EQ.'ALM ') then
! WRITE(24,*) mu
DO NUM=NEMIN,NEMAX
INDEX=0
DO L=0,LMAX2
MAX=2*L+1
CFAC=IMAG**L
DO M=-l,l
INDEX=INDEX+1
write(24,4893)num,l,m,index,alm(INDEX,NUM) &
,blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,2)
! write(24)alm(INDEX,NUM) &
! ,blm(INDEX,NUM),(clm(INDEX,NUM,jlo),jlo=1,2)
ENDDO
ENDDO
ENDDO
ENDIF
!..........................................
write(23,*) l
if (l.le.lomax) then
write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), &
a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l),jrj=1,jri(jatom))
else
write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l),0.0d0,0.d0,0.0d0,0.d0, & jrj=1,jri(jatom))
------------------------------------------
silicon.in1 :
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.0 7 emin/emax/nband #red
-------------------------------------------------------------------
QUESTION 1: silicon.in1 shows that we don't have LO but output1 writes nlo=8 and there are the corresponding lo eigenvectors in output1.
I think the result of output1 are related to lo not Lo. and the result in silicon.almblm and silicon.radwf { clm(1) a1lo(1) b1lo(1) clm(2) a1lo(2) b1lo(2) }are related to LO so they are zero in this case. Am I right?
a part of silicon.radwf :
1 781 0.0001000000 0.0128189715 2.2000000000
0
0.110218012552272E-02 -0.773549818760411E-02 0.227890947784461E-03 -0.159942097733062E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.111632500996251E-02 -0.783477209521147E-02 0.230815597800037E-03 -0.161994722741537E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.113065142349285E-02 -0.793532003953795E-02 0.233777781459643E-03 -0.164073690216973E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.114515348744709E-02 -0.803752302479122E-02 0.236776283159133E-03 -0.166186906413011E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.115982409919522E-02 -0.814180669362341E-02 0.239809634202330E-03 -0.168343204018239E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.117468683076413E-02 -0.824721817278763E-02 0.242882708703729E-03 -0.170522805900546E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.118973883789823E-02 -0.835400266486362E-02 0.245994918507623E-03 -0.172730800956302E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.120498339799466E-02 -0.846213979378547E-02 0.249146941270615E-03 -0.174966764716438E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.122042297059351E-02 -0.857164964524440E-02 0.252339285536129E-03 -0.177231112537357E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.123606004317906E-02 -0.868254663662610E-02 0.255572465625055E-03 -0.179524142557342E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.125189713353805E-02 -0.879485001476330E-02 0.258847002123835E-03 -0.181846252772880E-02
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
a part of silicon.almblm :
1 1 4
1 0 0 1
(0.522702921532775,1.217053968921849E-016)
(-0.387354382432301,2.649531050857140E-016)
(0.000000000000000E+000,0.000000000000000E+000)
(0.000000000000000E+000,0.000000000000000E+000)
1 1 -1 2
(1.481450322610039E-017,-2.154324047238886E-017)
(3.880741211873774E-017,-1.006866459329817E-017)
(0.000000000000000E+000,0.000000000000000E+000)
(0.000000000000000E+000,0.000000000000000E+000)
1 1 0 3
(-5.728193227736763E-017,-4.781677567437323E-017)
(1.739243332456255E-019,-5.899151751318275E-017)
(0.000000000000000E+000,0.000000000000000E+000)
(0.000000000000000E+000,0.000000000000000E+000)
1 1 1 4
(1.681120552346350E-017,-5.641506130444002E-017)
(4.890304061832494E-017,1.130537671189468E-017)
(0.000000000000000E+000,0.000000000000000E+000)
(0.000000000000000E+000,0.000000000000000E+000)
-------------------------------------------------------------------------------
QUESTION 2: in silicon.in1 I've put napw=0 --> basis=LAPW. so the result shouldn't have lo. but in output2 I have lo coefficients. Why?
ATOMIC PARAMETERS FOR Si
ENERGY PARAMETERS ARE 0.30 0.30 0.30 0.30 0.30 0.30 0.30
ENERGY PARAMETERS ARE 0.30 0.30
L U(R) U'(R) DU/DE DU'/DE NORM-U'
0 0.351896E+00 -0.447572E+00 -0.188126E+00 -0.347876E+00 0.426120E-01 2 2 2
0 0.351896E+00 -0.447572E+00 -0.188126E+00 -0.347876E+00 0.426120E-01 2 2 2
1 -0.499291E+00 0.179235E+00 0.145076E+00 0.361752E+00 0.254523E-01 1 1 1
1 -0.499291E+00 0.179235E+00 0.145076E+00 0.361752E+00 0.254523E-01 1 1 1
2 0.642006E+00 0.213961E+00 -0.112265E+00 -0.359247E+00 0.161251E-01 0 0 0
2 0.642006E+00 0.213961E+00 -0.112265E+00 -0.359247E+00 0.161251E-01 0 0 0
3 0.838557E+00 0.862008E+00 -0.574526E-01 -0.305451E+00 0.308270E-02 0 0 0
3 0.838557E+00 0.862008E+00 -0.574526E-01 -0.305451E+00 0.308270E-02 0 0 0
4 0.963971E+00 0.151524E+01 -0.397494E-01 -0.276812E+00 0.121620E-02 0 0 0
4 0.963971E+00 0.151524E+01 -0.397494E-01 -0.276812E+00 0.121620E-02 0 0 0
5 0.106696E+01 0.221563E+01 -0.302127E-01 -0.256377E+00 0.605004E-03 0 0 0
5 0.106696E+01 0.221563E+01 -0.302127E-01 -0.256377E+00 0.605004E-03 0 0 0
6 0.115760E+01 0.296792E+01 -0.241540E-01 -0.240394E+00 0.341160E-03 0 0 0
6 0.115760E+01 0.296792E+01 -0.241540E-01 -0.240394E+00 0.341160E-03 0 0 0
7 0.124000E+01 0.377152E+01 -0.199566E-01 -0.227300E+00 0.208862E-03 0 0 0
7 0.124000E+01 0.377152E+01 -0.199566E-01 -0.227300E+00 0.208862E-03 0 0 0
8 0.131630E+01 0.462468E+01 -0.168831E-01 -0.216254E+00 0.135695E-03 0 0 0
8 0.131630E+01 0.462468E+01 -0.168831E-01 -0.216254E+00 0.135695E-03 0 0 0
LO COEFFICIENT: l,A,B,C 0 0.93287 1.74497 0.00000
LO COEFFICIENT: l,A,B,C 1 0.87656 3.01676 0.00000
atom 1 ncomu 0 lmmax 6
Eq(1) : psi(n,k)=sigma(l,m) { alm (RRAD1,RRAD2) + blm (RADE1,RADE2) + clm(1) (a1lo(1), b1lo(1) ) + clm(2) (a1lo(2), b1lo(2) ) }
QUESTION 3: Does the Eq(1) include the above local orbitals too ? or should I add the data which are printed in output2 to Eq(1) in order to extract the wave function correctly?
I'm anxiously looking forward your reply.
Thanks in advance,
Fatemeh
--
+------------------------------------------------------------------------------+
|Fatemeh Mirjani | Email: f_mirjani at ph.iut.ac.ir |
|Computational Condensed Matter Research Lab. | Tel/Fax Office: +98311-3913746 |
|ICTP Affiliated Center in Isfahan, | Tel Lab.: +98311-3913731 |
+----------Physics Department, Isfahan University of Technology, Iran----------+
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