[Wien] Question on internal parameter optimization
Jaccob Smith
jaccobmj at gmail.com
Tue Oct 30 00:09:49 CET 2007
Hi, Laurence,
I checked the last updated date of that clmaddsub program , it is
17-Aug-2007, so I'm sure the version of Wien2k is wien2k_07.3. Anyway, I
still updated that program, but as a result, those errors remained. Maybe
the info I provided is not that clear, let me make a quick summary of what I
have done:
1. I wanted to calculate Bismuth R-3m, CIF file downloaded from ICSD.
2. I went through init_lapw during which the struct file has been modified
by "sgroup" to be Rhomb settings. And RMT=2.8, RKmax=7.0, 3000 K points, no
spin-polarization.
3. I went through SCF calculations and the generated bandstructure seemed
to be correct.
4. I proceeded to internal parameters optimization with default PORT
settings, but after a cycle (a cycle of mini), it stopped with error
pointing to clmaddsub and also some severe end of file during reading
errors.
5. I tried NEW1, NEWT, they didn't work, the errors generated were exactly
the same
6. I cannot find way out.
the struct file from CIF file before "sgroup"
blebleble
H LATTICE,NONEQUIV.ATOMS 1 166 R-3m
MODE OF CALC=RELA unit=bohr
8.569908 8.569908 22.325225 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.76600000
MULT= 6 ISPLIT=15
-1: X=0.00000000 Y=0.00000000 Z=0.23400000
-1: X=0.66666667 Y=0.33333333 Z=0.09933333
-1: X=0.66666667 Y=0.33333333 Z=0.56733333
-1: X=0.33333333 Y=0.66666667 Z=0.43266667
-1: X=0.33333333 Y=0.66666667 Z=0.90066667
Bi 0+ NPT= 781 R0=.000005000 RMT= 2.80000 Z: 83.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
the file generated by sgroup
blebleble
R 1 166 R-3m
RELA
8.569908 8.569908 22.325225 90.000000 90.000000120.000000
ATOM -1: X=0.23518693 Y=0.23518692 Z=0.23518693
MULT= 2 ISPLIT= 4
-1: X=0.76481308 Y=0.76481307 Z=0.76481307
Bi1 NPT= 781 R0=0.00000500 RMT= 2.8000 Z: 83.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
That's all, appreciate your help!
Yours,
Jaccob
On 10/29/07, Laurence Marks <L-marks at northwestern.edu> wrote:
>
> I know that the original 7.3 clmaddsub on the web page did not work
> correctly for spin-polarized cases and believe that Peter has
> corrected this. Update just this program, you don't have to recompile
> everything, and try again.
>
> On 10/29/07, Jaccob Smith <jaccobmj at gmail.com> wrote:
> > Dear Laurence,
> >
> > Thanks for the prompt reply! But I just tried with TiO2 case, and no
> such
> > error ever showed up, does that mean clmaddsub is still good?
> >
> > Then I came back to bismuth with default PORT... as you can see... still
> > those errors. BTW, the SCF cycles converged with energy difference less
> > than 0.00001 or so, with charge difference less than 0.0001 or so. and
> the
> > forces are:
> > :FGL001: 1.ATOM 10.607000000 10.607000000
> > 10.607000000 total forces
> > I think it is converged except for the force.
> >
> > Will the Bismuth belongs to R group be a possible cause of this problem?
> > Because I noticed the struct file has been changed from hex to rhomb
> during
> > initialization.
> >
> > I appreciate your help!
> >
> > Yours,
> > Jaccob
> >
> >
> > On 10/29/07, Laurence Marks <L-marks at northwestern.edu> wrote:
> > > This has nothing to do with PORT, NEW1 or NEWT, it has everything to
> > > do with (as it says) the command clmaddsub failing. Make sure that you
> > > have the current web version of clmaddsub and try again with the
> > > default PORT. If it still dies at the end of the first cycle (which I
> > > presume converged to something reasonable) not sure what it is.
> > >
> > > On 10/29/07, Jaccob Smith <jaccobmj at gmail.com> wrote:
> > > > Dear all,
> > > >
> > > > I'm a new user of Wien2k, recently I'm interested in calculating
> R-3m
> > space
> > > > group mineral Bismuth. I downloaded the CIF files and went through
> both
> > the
> > > > initialization and SCF cycles. After SCF cycles I proceeded to
> internal
> > > > parameter optimization after the example TiO2 in the userguide.
> However
> > I
> > > > get errors below (after a cycle):
> > > >
> > > > > stop
> > > > >> (mini) arrived at end -> exit
> > > > Fallback to compatibility mode with "old" save_lapw
> > > > broyden files deleted, clm*, dmat*, vorb*, scf and struct files
> saved
> > under
> > > > bismuth_1
> > > >
> > > > DSTART ENDS
> > > > 0.852u 0.012s 0:01.23 69.9% 0+0k 0+0io 0pf+0w
> > > > forrtl: severe (24): end-of-file during read, unit 13, file
> > > > /home/s010/jacob/bismuth/old_super.clmsum
> > > > Image PC Routine Line Source
> > > >
> > > > clmaddsub 0809ABFB Unknown Unknown Unknown
> > > > clmaddsub 0809A21B Unknown Unknown Unknown
> > > > clmaddsub 0806EB1A Unknown Unknown Unknown
> > > > clmaddsub 0805003C Unknown Unknown Unknown
> > > >
> > > > clmaddsub 0804FCD7 Unknown Unknown Unknown
> > > > clmaddsub 0805B5EF Unknown Unknown Unknown
> > > > clmaddsub 0804B570 Unknown Unknown Unknown
> > > > clmaddsub 08049C81 Unknown Unknown Unknown
> > > >
> > > > libc.so.6 400C7EA8 Unknown Unknown Unknown
> > > > clmaddsub 08049BC1 Unknown Unknown Unknown
> > > > 0.048u 0.020s 0:00.06 100.0% 0+0k 0+0io 0pf+0w
> > > > error: command /home/s010/jacob/wien2k/clmaddsub
> > > > clmaddsub.def failed
> > > > clmextrapol_lapw has generated a new bismuth.clmsum
> > > > forrtl: severe (24): end-of-file during read, unit 8, file
> > > > /home/s010/jacob/bismuth/bismuth.clmsum
> > > > Image PC Routine Line Source
> > > >
> > > > lapw0 081026B7 Unknown Unknown Unknown
> > > > lapw0 08101CD7 Unknown Unknown Unknown
> > > > lapw0 080C803E Unknown Unknown Unknown
> > > > lapw0 080A3C04 Unknown Unknown Unknown
> > > >
> > > > lapw0 080A389F Unknown Unknown Unknown
> > > > lapw0 080B2837 Unknown Unknown Unknown
> > > > lapw0 08063F62 Unknown Unknown Unknown
> > > > lapw0 08049F21 Unknown Unknown Unknown
> > > >
> > > > libc.so.6 400C7EA8 Unknown Unknown Unknown
> > > > lapw0 08049E61 Unknown Unknown Unknown
> > > >
> > > > > stop error
> > > > >>> (min) status after run_lapw -I -i 40 -fc
> > > > 1.0 \: 9 -> exit
> > > > I didn't know what's wrong since no matter I change PORT to NEW1 or
> NEWT
> > to
> > > > do the minimization, I got exactly the same error and the
> calculations
> > > > collapsed. Could you please help me with that? If more info needed,
> > please
> > > > let me know, Thanks!
> > > >
> > > > BTW, I'm using Wien2k_07
> > > >
> > > > Yours,
> > > > Jaccob
> > > >
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >
> > > >
> > >
> > >
> > > --
> > > Laurence Marks
> > > Department of Materials Science and Engineering
> > > MSE Rm 2036 Cook Hall
> > > 2220 N Campus Drive
> > > Northwestern University
> > > Evanston, IL 60208, USA
> > > Tel: (847) 491-3996 Fax: (847) 491-7820
> > > email: L-marks at northwestern dot edu
> > > Web: www.numis.northwestern.edu
> > > Commission on Electron Diffraction of IUCR
> > > www.numis.northwestern.edu/IUCR_CED
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> >
>
>
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Commission on Electron Diffraction of IUCR
> www.numis.northwestern.edu/IUCR_CED
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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