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