[Wien] in1new problem
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jun 6 16:33:37 CEST 2005
Of course I made an error in my script. It did not do what it should, namely
put a "search" to the deep semicore states (where you put <==== should always
be this!
2 -5.911 0.002 CONT 1 <===========
The new attatched script seems to work.
> > I include the modified (untested) script.
> > Let me know, if this suggestion works.
> >
> It produces the following case.in1 :
>
> WFFIL (WFPRI, SUPWF)
> 7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> .74991 7 0 global e-param with N other choices, napw
> 0 0.663 0.000 CONT 1
> 0 -1.254 0.000 CONT 1
> 1 0.720 0.000 CONT 1
> 1 -0.136 0.000 CONT 1
> 2 0.838 0.000 CONT 1
> 2 -5.911 0.000 CONT 1 <===========
> 3 0.885 0.000 CONT 1
> .74991 6 0 global e-param with N other choices, napw
> 0 0.457 0.000 CONT 1
> 0 -0.212 0.000 CONT 1
> 1 0.868 0.000 CONT 1
> 1 -5.806 0.000 CONT 1 <==========
> 2 0.883 0.000 CONT 1
> 2 -1.036 0.000 CONT 1
> K-VECTORS FROM UNIT:4 -9.0 3.0 emin/emax window
>
> Compare this to the case.in1 found with the old scheme (starting from the
> case.in1 with the original in1new, at the point where it crashed) :
>
> WFFIL (WFPRI, SUPWF)
> 7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> .74994 7 0 global e-param with N other choices, napw
> 0 0.663 0.000 CONT 1
> 0 -1.254 0.005 CONT 1
> 1 0.720 0.000 CONT 1
> 1 -0.137 0.005 CONT 1
> 2 0.838 0.000 CONT 1
> 2 -5.910 0.005 CONT 1 <===========
> 3 0.885 0.000 CONT 1
> .74994 6 0 global e-param with N other choices, napw
> 0 0.457 0.000 CONT 1
> 0 -0.213 0.001 CONT 1
> 1 0.868 0.000 CONT 1
> 1 -5.805 0.005 CONT 1 <========
> 2 0.883 0.000 CONT 1
> 2 -1.036 0.005 CONT 1
> K-VECTORS FROM UNIT:4 -9.0 3.0 emin/emax window
>
> The energies for the deep semi-core states are identical now. Convergence
> looked OK at first sight, however, there is still a QTL-B crash:
>
> :DIS : CHARGE DISTANCE 0.1318234
> :DIS : CHARGE DISTANCE 0.1646432
> :DIS : CHARGE DISTANCE 0.1545064
> :DIS : CHARGE DISTANCE 0.1624324
> :DIS : CHARGE DISTANCE 0.1137017
> :DIS : CHARGE DISTANCE 0.0394287
> :DIS : CHARGE DISTANCE 0.0909304
> :DIS : CHARGE DISTANCE 0.0803767
> :DIS : CHARGE DISTANCE 0.0639179
> :DIS : CHARGE DISTANCE 0.0504621
> :DIS : CHARGE DISTANCE 0.0387721
> :DIS : CHARGE DISTANCE 0.0353060
> :DIS : CHARGE DISTANCE 0.0204696
> :DIS : CHARGE DISTANCE 0.0127861
> :DIS : CHARGE DISTANCE 0.0037622
> :DIS : CHARGE DISTANCE 0.0056102
>
> Apparantly this new write_in1 does what it should do. But the linearization
> error slowly grows, and still leads to a crash:
>
> QTL-B VALUE .EQ. 2.22915 in Band of energy -5.83529
> QTL-B VALUE .EQ. 3.68742 in Band of energy -5.81296
> QTL-B VALUE .EQ. 4.39352 in Band of energy -5.79731
> QTL-B VALUE .EQ. 4.95376 in Band of energy -5.78438
> QTL-B VALUE .EQ. 4.74497 in Band of energy -5.77338
> QTL-B VALUE .EQ. 3.79768 in Band of energy -5.76046
> QTL-B VALUE .EQ. 5.38024 in Band of energy -5.74967
> QTL-B VALUE .EQ. 5.85567 in Band of energy -5.74256
> QTL-B VALUE .EQ. 5.83326 in Band of energy -5.73724
> QTL-B VALUE .EQ. 5.92836 in Band of energy -5.73198
> QTL-B VALUE .EQ. 6.18613 in Band of energy -5.72743
> QTL-B VALUE .EQ. 6.25986 in Band of energy -5.72401
> QTL-B VALUE .EQ. 6.49172 in Band of energy -5.72114
> QTL-B VALUE .EQ. 6.65410 in Band of energy -5.71830
> QTL-B VALUE .EQ. 6.77625 in Band of energy -5.71636
> QTL-B VALUE .EQ. 6.92212 in Band of energy -5.71440
> (and it exceeds 7.0 in the following iteration)
>
> It looks like there is still a difference for these deep states...? The
> problematic case.struct is attached, in case you need (Rkmax=7.5, k-mesh=75).
> Symmetry is artificially reduced to tetragonal for later use.
>
> Title
> B LATTICE,NONEQUIV.ATOMS: 2 139 I4/mmm
> MODE OF CALC=RELA
> 7.177134 7.177134 10.150000 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> La1 NPT= 781 R0=.000010000 RMT= 2.50 Z:57.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT=-2
> Sb1 NPT= 781 R0=.000010000 RMT= 2.40 Z:51.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 16 NUMBER OF SYMMETRY OPERATIONS
>
> Thanks,
> Stefaan
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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/
--------------------------------------------------------------------------
-------------- next part --------------
#!/bin/csh -f
# reads case.scf and case.in1 and writes a new case.in1
# based on an idea of J.Sofo and J.Fuhr
unalias rm
# define charge limit, when an energy parameter should be set
set qlimit=0.05
# define etest, E-l parameters below etest will be "searched"
# by original approach using de
set etest=-3.
set updn = ""
set cmplx
unset help
while ($#argv)
switch ($1)
case -h:
set help
shift; breaksw
case -ql:
shift; set qlimit=$1
shift; breaksw
case -c:
set cmplx = c
shift; breaksw
case -up:
set updn = up
shift; breaksw
case -dn:
set updn = dn
shift; breaksw
default:
shift; breaksw
endsw
end
if ($?help) goto help
set file = `pwd`
set file = $file:t
if( ! -e $file.in1$cmplx ) then
echo " the required file $file.in1$cmplx does not exist"
exit(3)
endif
if( ! -e $file.scf2$updn ) then
echo " the required file $file.scf2$updn does not exist"
exit(3)
endif
head -2 $file.in1$cmplx > $file.in1"$cmplx"new
set lines=2
#determine EF
set ef1 = (`grep :FER $file.scf2$updn | sed -e 's/:FER.*=//'`)
if ($#ef1 == 0 ) then
echo " FERMI energy not found in $file.scf2$updn"
exit(3)
endif
set eferm=`echo "scale=4;$ef1 - 0.3 " |bc -l`
#loop over atoms
set natom=`head -2 $file.struct | tail -1 | cut -c28-30`
set iatom=1
while ($iatom <= $natom)
@ lines ++
set nn=`head -$lines $file.in1$cmplx |tail -1`
#find global APW parameter
set apw0=0
if ( $nn[3] == 1 ) set apw0=1
set apws=1
set apwp=1
set apwd=1
set apwf=1
set i0=1
#find l-specific APW parameters from case.in1
while ($i0 <= $nn[2] )
@ lines ++
set nnn=`head -$lines $file.in1$cmplx |tail -1`
if ($#nnn >= 5 ) then
if( $nnn[1] == 0 ) set apws=$nnn[5]
if( $nnn[1] == 1 ) set apwp=$nnn[5]
if( $nnn[1] == 2 ) set apwd=$nnn[5]
if( $nnn[1] == 3 ) set apwf=$nnn[5]
endif
@ i0 ++
end
#find energy parameter from case.scf2 (EPL/EPH)
if ($iatom <= 9) then
set epl = (`grep :EPL00$iatom $file.scf2$updn`)
set eph = (`grep :EPH00$iatom $file.scf2$updn`)
else if ($iatom <= 99) then
set epl = (`grep :EPL0$iatom $file.scf2$updn`)
set eph = (`grep :EPH0$iatom $file.scf2$updn`)
else
set epl = (`grep :EPL$iatom $file.scf2$updn`)
set eph = (`grep :EPH$iatom $file.scf2$updn`)
endif
if($#epl == 1 ) then
echo " EPLxx not found in $file.scf2$updn"
exit(3)
endif
if($#eph == 1 ) then
echo " EPHxx not found in $file.scf2$updn"
exit(3)
endif
#E-parameter will be set when the respective charge is larger than qlimit
unset eslo
unset eplo
unset edlo
unset eflo
if(`echo "if ($epl[2] > $qlimit)1;if ($epl[2] <= $qlimit)0"|bc`) set eslo=$epl[3]
if(`echo "if ($epl[4] > $qlimit)1;if ($epl[4] <= $qlimit)0"|bc`) set eplo=$epl[5]
if(`echo "if ($epl[6] > $qlimit)1;if ($epl[6] <= $qlimit)0"|bc`) set edlo=$epl[7]
if(`echo "if ($epl[8] > $qlimit)1;if ($epl[8] <= $qlimit)0"|bc`) set eflo=$epl[9]
unset es
unset ep
unset ed
unset ef
if(`echo "if ($eph[2] > $qlimit)1;if ($eph[2] <= $qlimit)0"|bc`) set es=$eph[3]
if(`echo "if ($eph[4] > $qlimit)1;if ($eph[4] <= $qlimit)0"|bc`) set ep=$eph[5]
if(`echo "if ($eph[6] > $qlimit)1;if ($eph[6] <= $qlimit)0"|bc`) set ed=$eph[7]
if(`echo "if ($eph[8] > $qlimit)1;if ($eph[8] <= $qlimit)0"|bc`) set ef=$eph[9]
# set the high-E parameter if low-E is already defined
if( $?eslo ) set es=$eph[3]
if( $?eplo ) set ep=$eph[5]
if( $?edlo ) set ed=$eph[7]
if( $?eflo ) set ef=$eph[9]
set n=0
if ($?eslo) @ n ++
if ($?eplo) @ n ++
if ($?edlo) @ n ++
if ($?eflo) @ n ++
if ($?es) then
if ($es == '10.0000') set es=$eferm
@ n ++
endif
if ($?ep) then
if ($ep == '10.0000') set ep=$eferm
@ n ++
endif
if ($?ed) then
if ($ed == '10.0000') set ed=$eferm
@ n ++
endif
if ($?ef) then
if ($ef == '10.0000') set ef=$eferm
@ n ++
endif
#write global energy line for each atom
echo " $eferm $n $apw0 global e-param with N other choices, napw ">> $file.in1"$cmplx"new
#write l-specific lines
if ($?es) then
set de=0.000
if ( `echo "$es < $etest" | bc` == 1 ) set de=0.002
echo $es $de $apws | awk '{printf (" 0 % 5.3f %5.3f CONT%2.0f \n",$1,$2,$3)}' >>$file.in1"$cmplx"new
endif
if ($?eslo) then
set de=0.000
if ( `echo "$eslo < $etest" | bc` == 1 ) set de=0.002
echo $eslo $de $apws | awk '{printf (" 0 % 5.3f %5.3f CONT%2.0f \n",$1,$2,$3)}' >>$file.in1"$cmplx"new
endif
if ($?ep) then
set de=0.000
if ( `echo "$ep < $etest" | bc` == 1 ) set de=0.002
echo $ep $de $apwp | awk '{printf (" 1 % 5.3f %5.3f CONT%2.0f \n",$1,$2,$3)}' >>$file.in1"$cmplx"new
endif
if ($?eplo) then
set de=0.000
if ( `echo "$eplo < $etest" | bc` == 1 ) set de=0.002
# if ( `echo "$eplo < $etest" | bc` == 1 ) echo es set with $de
echo $eplo $de $apwp | awk '{printf (" 1 % 5.3f %5.3f CONT%2.0f \n",$1,$2,$3)}' >>$file.in1"$cmplx"new
endif
if ($?ed) then
set de=0.000
if ( `echo "$ed < $etest" | bc` == 1 ) set de=0.002
echo $ed $de $apwd | awk '{printf (" 2 % 5.3f %5.3f CONT%2.0f \n",$1,$2,$3)}' >>$file.in1"$cmplx"new
endif
if ($?edlo) then
set de=0.000
if ( `echo "$edlo < $etest" | bc` == 1 ) set de=0.002
echo $edlo $de $apwd | awk '{printf (" 2 % 5.3f %5.3f CONT%2.0f \n",$1,$2,$3)}' >>$file.in1"$cmplx"new
endif
if ($?ef) then
set de=0.000
if ( `echo "$ef < $etest" | bc` == 1 ) set de=0.002
echo $ef $de $apwf | awk '{printf (" 3 % 5.3f %5.3f CONT%2.0f \n",$1,$2,$3)}' >>$file.in1"$cmplx"new
endif
if ($?eflo) then
set de=0.000
if ( `echo "$eflo < $etest" | bc` == 1 ) set de=0.002
echo $eflo $de $apwf | awk '{printf (" 3 % 5.3f %5.3f CONT%2.0f \n",$1,$2,$3)}' >>$file.in1"$cmplx"new
endif
@ iatom ++
end
# @ lines ++
#write rest of case.in1 file
set nn=`wc $file.in1"$cmplx"`
@ n = $nn[1] - $lines
tail -$n $file.in1"$cmplx" >>$file.in1"$cmplx"new
exit(0)
help:
cat <<EOF
write_in1_lapw [-up/dn -c -ql 0.05 ]
write_in1_lapw writes a case.in1new file using the Energy parameters from
case.scf2[up/dn] (:EPLxx/EPHxx) and case.in1[c]
EOF
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