[Wien] [SPAM?] About in1new
Niu Sampson
gemisampson at yahoo.com
Thu Mar 16 15:02:57 CET 2006
Dear all,
As francesco d'acapito said (Tue Oct 5 11:17:28 CEST 2004 )
>Having a glance to the case.in1 files? I've realized that there is apparently
>no regular choice made by lstart in the linearization energy of local orbitals
>(LO). Running the TiO2 case in the examples I've found (file TIO2_in1):
--------------------------TiO2.in1-------------------------------
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -4.35 0.005 STOP 1
1 -2.58 0.010 CONT 1
1 0.30 0.000 CONT 1
2 0.30 0.010 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 -1.55 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
-------------------------------------------------------------------
Dr. Blaha said that(Tue Oct 5 17:27:59 CEST 2004 )
>One gets (nearly) identical results when one sets
>the 3p as LO and the 4p as "APW", or the other way around.
and
>WIEN has some energy criterium and selects the "more important" state as APW,
>and the "less important" one as LO. In the TiO2 example the O-2s and Ti 3p are
>considered "more important" than their 3s/4p partners, while Ti 4s is more
>important than Ti 3s (which is almost a core state).
That means El_2 maybe higher than El_2 for the same l. But when I did:
run_lapw -in1new 1
I found:
--------------------------TiO2.in1-------------------------------
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.08694 6 0 global e-param with N other choices, napw
0 0.098 0.000 CONT 1
0 -3.756 0.002 CONT 1
1 0.169 0.000 CONT 1
1 -2.028 0.000 CONT 1
2 0.135 0.000 CONT 1
2 -0.855 0.000 CONT 1
.08694 3 0 global e-param with N other choices, napw
0 0.164 0.000 CONT 1
0 -0.871 0.000 CONT 1
1 0.185 0.000 CONT 1
K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
-------------------------------------------------------------------
El_2 is lower than El_1 for each l.
Does it exists different energy criterium to select El, which are
different for the parameter "-in1new" and without "-in1new". If I want to
and an LO(El_2) manually, should I put it up of down to the El_1?
The manual points out that: APWs are usually used for the d/f electrons.
But there are only APWs(for s,p and d electrons) in the case.
Dose the program think the APWs are so important in this case?
Since "-in1new" is so good a method, why not to use "-in1new 1" each time?
Does it waste much time during calculations?
I also calculate Fe slab of 7 layers(use WIEN2k_06). I use
"runsp_lapw -in1new 1 ...",
and then do "mini ...". At last I get a converged result.
the :FER is 0.10514 Ryd.
The *.in1 shows:
----------------------------*.in1-------------------------------
WFFIL (WFPRI, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
-.19139 5 0 global e-param with N other choices, napw
0 -0.161 0.000 CONT 1
0 -6.162 0.000 CONT 1
1 -0.059 0.000 CONT 1
1 -3.672 0.000 CONT 1
2 0.019 0.000 CONT 1
-.19139 5 0 global e-param with N other choices, napw
0 -0.233 0.000 CONT 1
0 -6.166 0.000 CONT 1
1 -0.078 0.000 CONT 1
1 -3.677 0.000 CONT 1
2 -0.014 0.000 CONT 1
-.19139 4 0 global e-param with N other choices, napw
0 -0.240 0.000 CONT 1
1 -0.092 0.000 CONT 1
1 -3.856 0.000 CONT 1
2 -0.037 0.000 CONT 1
-.19139 4 0 global e-param with N other choices, napw
0 -0.243 0.000 CONT 1
1 -0.105 0.000 CONT 1
1 -3.848 0.000 CONT 1
2 -0.021 0.000 CONT 1
K-VECTORS FROM UNIT:4 -8.0 1.5 emin/emax window
---------------------------------------------------------------
I think the energy "-.19139" is OK(a bit lower than fermi energy)!
The first atom is surface atom and the last one is the bulk atom.
Why didn't it find the energy of 3s(semi core) in the last two Fe atoms,
though they had appeared in the first two atoms! should I add them manually?
Take the last atom as an example, if I make the program to search Es(-0.243)
automatically, it will search from Es(-0.243). But I just want to know
the energy bound, to which the program stop searching?
Another question about the source of main.f in SRC_kgen.
in the line 151(WIEN2K_06),
---------------------------------------------------------------
READ(20,1511) LATTIC,NAT,ipgr
---------------------------------------------------------------
and in the line 171,
---------------------------------------------------------------
1511 FORMAT(/,A4,23X,I3,/,30x,a4)
---------------------------------------------------------------
"20" stands for the file "case.struct". e.g. : TiO2.struct
-------------------------TiO2.struct----------------------------
TiO2
P LATTICE,NONEQUIV.ATOMS: 2136_P42/mnm
MODE OF CALC=RELA unit=ang
8.681405 8.681405 5.591702 90.000000 90.000000 90.000000
..............................
---------------------------------------------------------------
I kown variable LATTIC="P ",
NAT=" 2",
but what is the value of ipgr? Why does need so many spaces "30x"?
(Sorry,silly questions,I have just been learning Fortran for several days)
Excuse me that maybe most of the questions are so silly, and several
of them had been discussed many times.
Hope that it won't waste your time!
Best regards,
Samspon Niu
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