[Wien] Large QTL values Ghost bands?
gpzhang
gpzhang at utk.edu
Thu Oct 7 23:13:11 CEST 2004
Dear Wien users and developers,
I run into some problems with the ghost bands.
My compounds are CoPt and CoPt3 (Pm-3m), with a spin-polarized run. The
following question and results are based on CoPt3 (in CoPt I have
similar problems but with a larger QTL-B VALUE .EQ. 5.76866 !!!!!! see
more below). ENERGY to separate core and valence states is -8 Ry. Rmt
is 2.5 au for both co and pt. All the initialization is fine.
I almost exhausted all the methods on the mailing list.
(1) Try first scf run. The QTL-values in case.scf for subsequent
iterations are
Copt3.1.scf: QTL-B VALUE .EQ. 4.04800 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 2.43104 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 3.97542 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 2.38249 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 3.15234 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 5.73068 !!!!!! <-----
Copt3.1.scf: QTL-B VALUE .EQ. 3.31040 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 6.86197 !!!!!! <------
Copt3.1.scf: QTL-B VALUE .EQ. 3.26500 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 6.27726 !!!!!!
.....
Copt3.1.scf: QTL-B VALUE .EQ. 2.96268 !!!!!!
Copt3.1.scf: QTL-B VALUE .EQ. 1.41584 !!!!!!
I got some big qtl values for some earlier runs. I assume this is fine
since the converged one does not have a big qtl, but I want to
eliminate them completely.
(2) To improve this, I checked the results from the very last
iteration (in case.scf). So that I got some new E(0) and E(1) et al. I
insert them into case.in1. And started a fresh new run in a different
directory. Here are the results.
Copt3.2.scf: QTL-B VALUE .EQ. 3.91450 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.38969 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 3.94909 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.35729 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 3.07575 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 5.76425 !!!!!! <---------
Copt3.2.scf: QTL-B VALUE .EQ. 3.24474 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 6.93511 !!!!!! <---------
Copt3.2.scf: QTL-B VALUE .EQ. 3.21559 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 6.03624 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 3.09792 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 5.86360 !!!!!! <---------
Copt3.2.scf: QTL-B VALUE .EQ. 2.86407 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.08492 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.87268 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.15657 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.95707 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.05150 !!!!!!
.......
Copt3.2.scf: QTL-B VALUE .EQ. 2.91856 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 1.97462 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.96056 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.09958 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.95364 !!!!!!
Copt3.2.scf: QTL-B VALUE .EQ. 2.09837 !!!!!!
So, I got even worse qtl.
(3) Then I start -in1new 1 trick. Input some of the parameters from
the generated case.in1. Started a new run. Here are the results that I
found.
Copt3.4.scf: QTL-B VALUE .EQ. 4.13621 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 2.52764 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 4.07057 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 2.21291 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 3.20378 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 5.69120 !!!!!! <------
Copt3.4.scf: QTL-B VALUE .EQ. 3.40966 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 6.81764 !!!!!! <--------
Copt3.4.scf: QTL-B VALUE .EQ. 3.33373 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 6.24661 !!!!!! <------
.....
Copt3.4.scf: QTL-B VALUE .EQ. 1.40942 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 3.03579 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 1.42516 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 3.03412 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 1.42643 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 3.03612 !!!!!!
Copt3.4.scf: QTL-B VALUE .EQ. 1.38460 !!!!!!
No significant improvement is found.
(4) I checked the help file and found the most problem is associated
an energy at -3.1600. This energy level should correspond to Pt
since for Pt
E( 1)= -3.1600 E(BOTTOM)= -3.230 E(TOP)= -3.090
LOCAL ORBITAL
but I found QTL error in Co's help file Copt3.1.helpup_2031 not
Copt3.1.helpup_2032
BAND# 32 E= -3.16652 WEIGHT= 0.0240000
L= 0 0.00000 0.000 0.000 0.000 0.000 0.000
L= 1 0.01397 0.007 0.001 0.004 0.000 0.000
L= 2 0.01372 0.002 0.012 0.000 0.000 0.000
This is weird. Even after I modified the E(1) separately for each
atom, it does not help either.
(5) For CoPt. From the help file, I found the main error is from the
local orbitals where the last column values are larger than that of the
second last one, but even I used the energies (in case.scf) for the
local orbital from a previous run, it still gives me big QTL values
For instance, QTL-B VALUE .EQ. 5.76866 !!!!!!
Any suggestions are welcome. A structure file for CoPt is attached at
the end. If you need any additional info, please let me know. Thanks a
lot in advance!
Best regards,
Guoping
---------------head-------------------------------
copt
P LATTICE,NONEQUIV.ATOMS: 2123_P4/mmm
MODE OF CALC=RELA unit=ang
5.085633 5.085633 6.961565 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Co NPT= 781 R0=0.00005000 RMT= 1.7500 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Pt NPT= 781 R0=0.00000500 RMT= 1.7500 Z: 78.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
-------------end-----------------------------------
More information about the Wien
mailing list