[Wien] runsp_lapw -eece error

[Gavin Abo]

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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