[Wien] in1new problem
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.be
Mon Jun 6 13:31:49 CEST 2005
>I guess I issued this warning before: the -in1new switch is NOT
>necessarely more save (or better) than the default WIEN2k input. It depends
>on the case AND IN PARTICULAR how the seperation energy between semicore and
>valence is defined and found (check case.scf).
>
>
Sure, that's what I'm very suspicious whenever I use in1new... ;-)
>The La 5d states are pretty empty, thus do not play a significant role
>for any occupied part and thus (independend on E-seper) the 4d character
>is found ONLY at the proper states leading to E-parameters for these states.
>
>However, Sb has real 5p valence states and 4p semicore! The 5p states may
>now hybridize not only for the true valnece states, but also have some
>contributions at states at eg. -1 Ry. It now depends whether these states at
>-1 Ry are found as "valence" or semicore" and of course on the amount of
>hybridization, but this admixture at eg. -1 Ry may "artificially" raise
>the 4p "semicore energy", so that it is not put at the true -6 Ry, but at
>-5.95, which is too high.
>
>Thus one must select the E-seper parameters in case.in2 properly, but
>there may be cases, where a single "semicore/valence seperation energy
>is not sufficient and will not work.
>
>
It is as you described, this was the reason why E-seper had to be
increased to 0.40 Ry.
>A way out of the dilemma might be: Change write_in1 such that it
>does NOT fix the E-parameter for these low-E states, in other words, it
>should still "search" (with the original algorithm, setting a delta-E in
>case.in1) for the E-parameter of all states below eg. -3 Ry;
>but set properly and automatically good
>values for the valence states. This way one would keep the original
>settings for the deep sc states, but set proper E-parameters for the
>valence states (the "default 0.3" is the real cause of problems in most
>cases. )
>
>I include the modified (untested) script.
>Let me know, if this suggestion works.
>
>
It produces the following case.in1 :
WFFIL (WFPRI, SUPWF)
7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.74991 7 0 global e-param with N other choices, napw
0 0.663 0.000 CONT 1
0 -1.254 0.000 CONT 1
1 0.720 0.000 CONT 1
1 -0.136 0.000 CONT 1
2 0.838 0.000 CONT 1
2 -5.911 0.000 CONT 1 <===========
3 0.885 0.000 CONT 1
.74991 6 0 global e-param with N other choices, napw
0 0.457 0.000 CONT 1
0 -0.212 0.000 CONT 1
1 0.868 0.000 CONT 1
1 -5.806 0.000 CONT 1 <==========
2 0.883 0.000 CONT 1
2 -1.036 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 3.0 emin/emax window
Compare this to the case.in1 found with the old scheme (starting from
the case.in1 with the original in1new, at the point where it crashed) :
WFFIL (WFPRI, SUPWF)
7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.74994 7 0 global e-param with N other choices, napw
0 0.663 0.000 CONT 1
0 -1.254 0.005 CONT 1
1 0.720 0.000 CONT 1
1 -0.137 0.005 CONT 1
2 0.838 0.000 CONT 1
2 -5.910 0.005 CONT 1 <===========
3 0.885 0.000 CONT 1
.74994 6 0 global e-param with N other choices, napw
0 0.457 0.000 CONT 1
0 -0.213 0.001 CONT 1
1 0.868 0.000 CONT 1
1 -5.805 0.005 CONT 1 <========
2 0.883 0.000 CONT 1
2 -1.036 0.005 CONT 1
K-VECTORS FROM UNIT:4 -9.0 3.0 emin/emax window
The energies for the deep semi-core states are identical now.
Convergence looked OK at first sight, however, there is still a QTL-B crash:
:DIS : CHARGE DISTANCE 0.1318234
:DIS : CHARGE DISTANCE 0.1646432
:DIS : CHARGE DISTANCE 0.1545064
:DIS : CHARGE DISTANCE 0.1624324
:DIS : CHARGE DISTANCE 0.1137017
:DIS : CHARGE DISTANCE 0.0394287
:DIS : CHARGE DISTANCE 0.0909304
:DIS : CHARGE DISTANCE 0.0803767
:DIS : CHARGE DISTANCE 0.0639179
:DIS : CHARGE DISTANCE 0.0504621
:DIS : CHARGE DISTANCE 0.0387721
:DIS : CHARGE DISTANCE 0.0353060
:DIS : CHARGE DISTANCE 0.0204696
:DIS : CHARGE DISTANCE 0.0127861
:DIS : CHARGE DISTANCE 0.0037622
:DIS : CHARGE DISTANCE 0.0056102
Apparantly this new write_in1 does what it should do. But the
linearization error slowly grows, and still leads to a crash:
QTL-B VALUE .EQ. 2.22915 in Band of energy -5.83529
QTL-B VALUE .EQ. 3.68742 in Band of energy -5.81296
QTL-B VALUE .EQ. 4.39352 in Band of energy -5.79731
QTL-B VALUE .EQ. 4.95376 in Band of energy -5.78438
QTL-B VALUE .EQ. 4.74497 in Band of energy -5.77338
QTL-B VALUE .EQ. 3.79768 in Band of energy -5.76046
QTL-B VALUE .EQ. 5.38024 in Band of energy -5.74967
QTL-B VALUE .EQ. 5.85567 in Band of energy -5.74256
QTL-B VALUE .EQ. 5.83326 in Band of energy -5.73724
QTL-B VALUE .EQ. 5.92836 in Band of energy -5.73198
QTL-B VALUE .EQ. 6.18613 in Band of energy -5.72743
QTL-B VALUE .EQ. 6.25986 in Band of energy -5.72401
QTL-B VALUE .EQ. 6.49172 in Band of energy -5.72114
QTL-B VALUE .EQ. 6.65410 in Band of energy -5.71830
QTL-B VALUE .EQ. 6.77625 in Band of energy -5.71636
QTL-B VALUE .EQ. 6.92212 in Band of energy -5.71440
(and it exceeds 7.0 in the following iteration)
It looks like there is still a difference for these deep states...? The
problematic case.struct is attached, in case you need (Rkmax=7.5,
k-mesh=75). Symmetry is artificially reduced to tetragonal for later use.
Title
B LATTICE,NONEQUIV.ATOMS: 2 139 I4/mmm
MODE OF CALC=RELA
7.177134 7.177134 10.150000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
La1 NPT= 781 R0=.000010000 RMT= 2.50 Z:57.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Sb1 NPT= 781 R0=.000010000 RMT= 2.40 Z:51.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
Thanks,
Stefaan
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