[Wien] Fwd: Re: 'l2main' - QTL-B.GT.15., Ghostbands, check scf files

[Jinjan Ren]

Dear Peter Blaha :
               I have reomved the O-s and F-s LOs. But it stop at the first
               iteration.
The daylife is:

    start       (Mi 31. Aug 11:32:43 CEST 2011) with lapw0 (40/99 to go)

    cycle 1     (Mi 31. Aug 11:32:43 CEST 2011)         (40/99 to go)

>   lapw0       (11:32:43) 59.883u 0.924s 1:02.06 97.9% 0+0k 36352+25984io
>   5pf+0w
>   lapw1  -c   (11:33:45) 3.100u 0.424s 0:03.86 91.1%  0+0k 808+23864io
>   2pf+0w
error: command   /opt/w2k/lapw1c lapw1.def   failed.
>   stop error

Error in LAPW1




Today I have also tried to decrease the RMT of P from 1.56 to 1.36 and
increase the RMT  from 1.2 to 1.4 for O and from 1.4 to 1.54 for F. It sitll
stop at the first iteration.
     I found a stange phenomena in seting the separation energy. When I set
     the separation energy to -9,  there are electron leak out of from  P :

WARNING:     0.013  P    CORE electrons leak out of MT-sphere !!!!
:WARNING:     Rerun lstart with lower E-core separation energy (or increase
sphere size)
:WARNING:     ORBITAL:  2P*    -9.172    -9.141
:WARNING:     ORBITAL:  2P     -9.104    -9.074



When the separation energy is set to -10.5, the error is :



SELECT XCPOT:
  recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: GGA (Wu-Cohen 2006)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
forrtl: severe (24): end-of-file during read, unit -4, file stdin
Image              PC                Routine            Line        Source
lstart             00000000004AB271  Unknown               Unknown  Unknown
lstart             00000000004AA245  Unknown               Unknown  Unknown
lstart             000000000045AABA  Unknown               Unknown  Unknown
lstart             0000000000424205  Unknown               Unknown  Unknown
lstart             00000000004239FA  Unknown               Unknown  Unknown
lstart             0000000000440C81  Unknown               Unknown  Unknown
lstart             000000000043E9B0  Unknown               Unknown  Unknown
lstart             000000000040F23B  MAIN__                     63  lstart.f
lstart             000000000040363C  Unknown               Unknown  Unknown
libc.so.6          00002B6945D40586  Unknown               Unknown  Unknown
lstart             0000000000403539  Unknown               Unknown  Unknown
0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
error: command   /opt/w2k/lstart lstart.def   failed



When the separation energy is set to -9.5 or -10, there is no electron leakage
out.

So  what is real problem do you think? Thanks a lot!

Best,
Jinjun Ren





 wrote on 2011-08-30:
> Because of small distances, you have extremely small RMT.

> The energy dependency of the radial functions for samll RMT is fairly
> small and one does not need that many LOs as for big spheres.

> The QTL-B are for O-s orbitals, thus remove the O-s LOs (2nd l=0 line
> for all oxygens.
> Eventually you have to do the same for F-s, ...

> Once you have scf, check if you can put back the LOs savely !

> Am 29.08.2011 16:54, schrieb Jinjan Ren:
> >Dear respected wien2k users:
> >      I want to calculate EFG of Na in Na2FPO3 crystalline. But the
> >      calculation always stop during the first iteration after
> >running scf.

> >'l2main' - QTL-B.GT.15., Ghostbands, check scf files


> >   QTL-B VALUE .EQ.  157.18449   in Band of energy   -3.12180
> >ATOM=   10
> >   L=  0
> >    Check for ghostbands or EIGENVALUES BELOW XX messages
> >    Adjust your Energy-parameters or use -in1new switch, check RMTs
> > !!!


> >:WARN : QTL-B value eq. 157.18  in Band of energy  -3.12180   ATOM=
> >  10   L=
> >0
> >:WARN : You should change the E-parameter in case.in1 or use
> >-in1new switch




> >I have changed the RMTs value of P and O and adjusted the initial
> >energy
> >parameters according to UG many times, but it still can not pass
> >the first
> >time. The E(top) of O is always 200eV.   Whatever How I change the
> >RMTs and
> >the initial energy in the .in1 file, the problem is the same. Could
> >you please
> >tell me what should I do to resolve the problem? Thanks a lot!
> >Best,
> >Jinjun Ren


> >  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >global APW/LAPW)
> > 0   -1.55      0.002 CONT 1
> > 0    0.30      0.000 CONT 1                    <----------  remove
> >this line
> > 1    0.30      0.000 CONT 1
> >K-VECTORS FROM UNIT:4  -16.0       2.0   250   emin/emax/nband #red

> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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