[Wien] runsp_lapw -eece error

[Peter Blaha]

No changes in EECE yes, as far as I know.

The problem of your tests is that you should NOT change case.in0 and put 
EECE into it.

runsp -eece   needs just one input, case.ineece (your example is ok) and 
it will create case.in0eece on the fly (in runeece) itself.
---------------------------------

Problem of using mBJ with on-site exchange (-eece) with either HYBR or 
EECE in case.ineece is, that the mBJ potential for the correlated 
electrons (only the d or f-density) cannot be subtracted properly to 
remove the double counting.

At the moment, mode HYBR will run through, because for the double 
counting correction MBJ is automatically replaced by VX_LDA.

This is not done for EECE, therefore the crash when it tries to read 
case.r2v.

At the moment you can use HYBR with mixing 1.0, which is nearly the same 
as EECE (the LDA-correlation subraction would be the difference).

---------------
In WIEN2k_17 both schemes will be enabled, but always with the "wrong" 
LDA double counting subtracted instead of mBJ and a :WAR warning will be 
issued.

PS: In principle we could implement mBJ double counting correction, but 
the experience even with PBE shows, that for these "correlated 
densities" (which are often very non-spherical and may even have exact 
angular nodes), even GGAs have severe problems due to the badly defined 
grad rho or laplace rho terms (leading to V_xc(RMT) jumps of several 
orders of magnitude, see case.output0 and huge SIGMA values in your scf 
files).

For these reasons, the new version will have an option of a 
case.in0_eece_lda file, which should be a standard in0 file, but with 
XC_LDA. Then even for a PBE+EECE (or +HYBR) calculation, LDA will be the 
double counting correction, because it behaves MUCH better than GGAs.

On 07/02/2017 09:52 PM, Gavin Abo wrote:
> Has the use of EECE changed in WIEN2k 16.1 and not been documented?
>
> I believe I have specified case.in0 according to the usersguide:
>
> username at computername:~/wiendata/test$ cat test.in0
> TOT  XC_WC
> (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
> NR2V  EECE IFFT     (R2V)
>    32   32   32    2.00  1    min IFFT-parameters, enhancement factor,
> iprint
>
> I created case.ineece from $WIENROOT/SRC_templates/case.ineece:
>
> username at computername:~/wiendata/test$ cat test.ineece
> -12.0  2       emin natom
> 1 1 2         iatom nlorb lorb
> 2 1 2         iatom nlorb lorb
> EECE          HYBR / EECE mode
> 0.25          amount of exact exchange
>
> The "runsp_lapw -eece" gives me the error:
>
> username at computername:~/wiendata/test$ runsp_lapw -eece
> hup: Command not found.
> forrtl: severe (24): end-of-file during read, unit 5, file
> /home/username/wiendata/test/test.in0
> Image              PC        Routine            Line
> Source
> lapw0              082221C9  Unknown               Unknown  Unknown
> lapw0              080755EE  MAIN__                    514  lapw0.F
> lapw0              0804A757  Unknown               Unknown  Unknown
> libc.so.6          56E1FAF3  Unknown               Unknown  Unknown
>
>>   stop error
>
> This seems to happen because lapw0 is executed without the "-eece" flag:
>
> username at computername:~/wiendata/test$ x lapw0
> forrtl: severe (24): end-of-file during read, unit 5, file
> /home/username/wiendata/test/test.in0
> Image              PC        Routine            Line
> Source
> lapw0              082221C9  Unknown               Unknown  Unknown
> lapw0              080755EE  MAIN__                    514  lapw0.F
> lapw0              0804A757  Unknown               Unknown  Unknown
> libc.so.6          56E3DAF3  Unknown               Unknown  Unknown
> 0.0u 0.0s 0:00.02 50.0% 0+0k 0+24io 0pf+0w
> error: command   /home/username/WIEN2k/lapw0 lapw0.def   failed
>
> If lapw0 is executed with the "-eece" flag:
>
> username at computername:~/wiendata/test$ x lapw0 -eece
>            0  LAPW0-Error. Check file lapw0.error and case.output0*.
> LAPW0 - Error. Check file lapw0.error.
> 0.0u 0.0s 0:00.01 0.0% 0+0k 0+16io 0pf+0w
> username at computername:~/wiendata/test$ cat *.error
>  'LAPW0' - can't open unit:  5
>  'LAPW0' -        filename: test.in0eece
>  'LAPW0' -          status: old          form: formatted
> Error in LAPW1
>
> This give me the above error as the filename extension seems to have
> changed from ineece to in0eece.
>
> username at computername:~/wiendata/test$ cp test.ineece test.in0eece
> username at computername:~/wiendata/test$ x lapw0 -eece
> No potential option chosen
> 0.0u 0.0s 0:00.24 0.0% 0+0k 0+16io 0pf+0w
>
> It seems like I can get past this by changing test.in0 to:
>
> TOT  XC_WC
> (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
> NR2V  EECE IFFT     (R2V)
>    32   32   32    2.00  1    min IFFT-parameters, enhancement factor,
> iprint
>
> -12.0  2       emin natom
> 1 1 2         iatom nlorb lorb
> 2 1 2         iatom nlorb lorb
>
> However, I may be losing the fraction input, as I don't see that read in
> lapw0.F near line 514:
>
> 511:  if (switch1 .eq. ' EECE') then
>         allocate(jeece(nat))
>         jeece = 0
> 514:    read(5,*) inod, numbeece
>         read(5,'(a)') errmsg
>         do j=1,numbeece
>           read(5,*) i1, i2, i3
>           do jatom=1,nat
>             if (jatom .eq. i1) jeece(jatom) = 1
>           enddo
>         enddo
>       endif
>
>
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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