[Wien] Lapw1 error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu May 12 10:56:16 CEST 2005
I tried your struct file and generated a default initialization.
As you said, lapw2 crashes with:
/tmp/phos> x lapw2 -c
Input/Output Error 148: Invalid character
In Procedure: outp
At Line: 181
Statement: Formatted READ
Unit: 1010
Connected To: ./phos.help040
Form: Formatted
Access: Sequential
Records Read : 34
Records Written: 0
With this info one should check phos.help040 (at line 34)
It contains the partial charges for atom 10 (help031 is atom 1,....)
and from line 34 it is clear that P-s causes the problem.
I could easily solve it by simply removing the LO for the s-state.
(The problem is caused by the small spheres; 2s/3s problem)
I've modified the faq-page on QTL-B problems to cover also this problem.
> In all cases, I use a separation energy of -10 Ry in lstart to place the P-2p
> in the valence as LO's (to prevent charge leakage, as you mentioned). Using
> this approach the charge leakage is:
> For P:
> TOTAL CORE-CHARGE: 4.000000
> TOTAL CORE-CHARGE INSIDE SPHERE: 3.995122
> TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.004878
> For C atoms:
> TOTAL CORE-CHARGE: 2.000000
> TOTAL CORE-CHARGE INSIDE SPHERE: 1.999732
> TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.000268
>
> The leakage for P is still an order of magnitude larger than for C.
>
> The .in1c file contains (default input) for P:
> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 1 0.30 0.000 CONT 1
> 1 -8.80 0.005 STOP 1
> 0 -0.79 0.010 CONT 1
> 0 0.30 0.000 CONT 1
>
> For the sake of completeness I am attaching the struct files, etc. which I
> attached to the original e-mail.
>
> Note: for the 'plain' LAPW calculation mentioned in my previous e-mail (3.1),
> the fermi level lies at 1.30409 Ry. So according to the FAQ, I also tried
> replacing all '0.30' entries in .in1c with '1.00'. This does not solve the
> problem either, but results in ghost bands at -2.2662 and -2.2663 Ry.
>
> Best regards
> Enrico
>
> --
> Dr E B Lombardi
> Physics Department
> University of South Africa
> P.O. Box 392
> 0003 UNISA
> South Africa
> Tel: +27 (0)12 429-8027
> Fax: +27 (0)12 429-3643
> e-mail: lombaeb at science.unisa.ac.za
>
>
>
>
> Peter Blaha wrote:
>
> > Just a guess:
> >
> > Have you checked for any core leakage of the P site ?
> > Check case.outputst for corresponding WARNINGS.
> > With such small spheres it might be that you need to decrease the -6.0 Ry
> > core-valence seperation energy and include P-2p (maybe even 2s) states in
> > the bandstructure. Otherwise the valence states are not strickly orthogonal
> > to the core and this leads to ghostbands.
> >
> >
> > > Dear Lyudmila and Wien authors.
> > >
> > > Regarding the previous 'ghost band' errors I mentioned in the previous
> > > e-mails
> > > on this topic:
> > >
> > > 1. There has been an additional error in the APW calculation (using
> > > unmodified .in1c) which I did not notice originally. In the scf files the
> > > following suspicious lines occur:
> > > QTL-B VALUE .EQ. ********** in Band of energy 0.00000
> > > QTL-B VALUE .EQ. ********** in Band of energy 0.00000
> > > Similarly for a mixed APW/LAPW run (see below):
> > > QTL-B VALUE .EQ. 2.35833 in Band of energy 0.00000
> > > QTL-B VALUE .EQ. 2.35913 in Band of energy 0.00000
> > >
> > > The problem is that there is no band of energy 0.00000.
> > >
> > >
> > > 2. I tried your suggestion of using a value of -0.2 Ry for the P_s LO
> > > (using
> > > APW). This results in a similar crash, with a ghost band at -1.307337 Ry.
> > > (the original unmodified APW run had a ghost band at -3.34806 eV)
> > >
> > > 3. I also tried several other combinations, none of which worked, as
> > > follows:
> > >
> > > 3.1: When using LAPW rather than APW for all atoms (default .in1c), the
> > > SCF
> > > cycles converge for the initial geometry structure only. However, when
> > > using
> > > "min -p -sp -s 1" for a geometry optimization, lapw2 crashes again in the
> > > first SCF cycle of the new geometry, with many ghost bands at -0.39479,
> > > -0.38044, +0.26593, +0.28952, +0.33388, +0.37419, +0.41470, .......... Ry
> > >
> > > 3.2: When mixing LAPW for the P-s orbitals and APW for everything else,
> > > the
> > > results are similar to 3.1 with the SCF cycles converging for the initial
> > > geometry, but crashing in the first SCF cycle of the second geometry
> > > optimization step with ghost bands at +0.20051, +0.52656, +0.79082,
> > > +1.25045
> > > Ry.
> > >
> > > 3.3 Changing sphere sizes: When using plain LAPW with default input, but
> > > changing the sphere sizes (Rmt_C from 1.30au to 1.37au, Rmt_P from
> > > 1.42au to
> > > 1.40au), this results in a crash in the 5th SCF cycle of the initial
> > > geometry
> > > with a message of "FORTRAN STOP L2main - QTL-B Error".
> > > This is an "improvement" since that lapw2 is able to stop with an error
> > > message, rather than just crashing on the ******* in the *.help_ files.
> > > The
> > > QTL errors are not so large either. This case is rather perplexing since
> > > the
> > > sphere size of P was reduced, while the sphere sizes of the C atoms were
> > > increased.
> > >
> > > For the 5th SCF cycle, the scf files contained:
> > > phos.scf2dn: QTL-B VALUE .EQ. 6.99287 in Band of energy 0.15828
> > > phos.scf2dn_1: QTL-B VALUE .EQ. 4.61602 in Band of energy
> > > 0.07087
> > > phos.scf2dn_2: QTL-B VALUE .EQ. 4.55460 in Band of energy
> > > 0.63894
> > > phos.scf2dn_3: QTL-B VALUE .EQ. 3.96843 in Band of energy
> > > 0.30243
> > > phos.scf2dn_4: QTL-B VALUE .EQ. 6.99287 in Band of energy
> > > 0.15828
> > > phos.scf2p: QTL-B VALUE .EQ. 6.99287 in Band of energy 0.15828
> > > phos.scf2up_1: QTL-B VALUE .EQ. 5.72604 in Band of energy
> > > 0.05845
> > > phos.scf2up_2: QTL-B VALUE .EQ. 5.74549 in Band of energy
> > > 0.62481
> > > phos.scf2up_3: QTL-B VALUE .EQ. 4.91945 in Band of energy
> > > 0.28777
> > > phos.scf2up_4: QTL-B VALUE .EQ. 7.45940 in Band of energy
> > > 0.14799
> > >
> > > Note: calculations of other impurities with the same small C spheres had
> > > no
> > > problems.
> > >
> > > Any suggestions would be welcome
> > >
> > > Best regards
> > >
> > > Enrico
> > >
> > >
> > > Lyudmila Dobysheva wrote:
> > >
> > >
> > > > Dear Enrico,
> > > >
> > > > So, the APW+lo makes the first density not good, as there appeared the
> > > > level
> > > > with -3.34 Ry. I have looked in my old calculations (pure phosphorus and
> > > > alloys with phosphorus) and found that I was completely wrong: these
> > > > phosphorus s-electrons should be in the valence band. I mixed them with
> > > > P2s.
> > > > The APW+lo calculation in the first iteration is wrong, the -0.79 which
> > > > comes from the atomic density estimate is more correct. Now I think that
> > > > it
> > > > is just opposite to my first guess - too low, in my calculations the
> > > > valence
> > > > band starts at -0.2 Ry and these P s-electrons should lie there. The
> > > > wrong
> > > > linearization energy (too low!) gave a ghost at -3.34 Ry. The LAPW
> > > > scheme
> > > > has apparently a wider interval of energy where linearization works
> > > > well,
> > > > and does not give the ghost, and the APW+lo fails. So, I think that now,
> > > > if
> > > > you can calculate with the LAPW scheme, you can obtain a convergent
> > > > calculation in it, and then try to continue with APW+lo. And as a test
> > > > it
> > > > would be very interesting to make a calculation APW+lo at -0.2 Ry or
> > > > near,
> > > > and look at the result, please write me the result - my settings of the
> > > > system do not allow me to repeat calculation of your system quickly.
> > > > By the way, I was using then:
> > > > 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> > > > APW/LAPW)
> > > > 0 -0.79 0.010 CONT 0
> > > > 0 0.30 0.000 CONT 0
> > > > 1 0.30 0.000 CONT 1
> > > >
> > > > This is a good observation, I'll remember that sometimes APW+lo and LAPW
> > > > may
> > > > give such different results at the first stages.
> > > >
> > > > Best regards
> > > > Lyudmila Dobysheva
> > > > ------------------------------------------------------------------
> > > > Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118
> > > > Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988
> > > > 426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614
> > > > RUSSIA | E-mail: lyu at otf.fti.udmurtia.su
> > > > ------------------------------------------------------------------
> > > > http://fti.udm.ru/ltt/personals/dobysh.htm
> > > > ------------------------------------------------------------------
> > > >
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> >
> > P.Blaha
> > --------------------------------------------------------------------------
> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
> > Email: blaha at theochem.tuwien.ac.at WWW:
> > http://info.tuwien.ac.at/theochem/
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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