[Wien] [*] Re: Package 2Doptimize
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Thu Sep 16 10:21:36 CEST 2010
Please send the 2D_V-10.0_COA_-4.0 \ file
-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
puday at iitk.ac.in
Sent: Thursday, September 16, 2010 12:59 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] [*] Re: Package 2Doptimize
Importance: Low
Dear SUDDHASATTWA,
Here is my "2Doptimize.job" file.It comes automatically after running
"2Doptimize.job". I don't change anything for the case of "Be" compound.
Please see once if you could figure out the problem.I am sure the problem is
coming due to the unwanted lines in "2Doptimize.job" file.I think we have to
edit the "2Doptimize.job" file.
Thank you very much for helping me.
----------------------------------------------------------------------------
#!/bin/csh -f
#
#Modify this script according to your needs unalias rm # # to reuse
previous scf runs (without a new scf run) set answscf=y # and use the same
"savename".
# When you make modifications (RKmax, k-mesh, XC-potentials) choose #
answscf=no and a new savename (eg. "_pbe_rk8_1000k").
set answscf=y
set savename=
#
set numbvcoa = `head -1 < numbvcoa`
set numbcoa = $numbvcoa[2]
#
rm -f Be.Vconst*
if !(-d Vconst$savename) then
mkdir Vconst$savename
endif
if (-e Be.clmsum && \
! -z Be.clmsum) then
x dstart -super
endif
if (-e Be.clmup && \
x dstart -super
endif
if (-e Be.clmup && \
! -z Be.clmup ) then
x dstart -super -up
x dstart -super -dn
endif
set count = 1
set j = 0
@ j = $j + 1
set jj = 1
foreach i ( \
2D_V-10.0_COA_-4.0 \
2D_V-10.0_COA_-2.0 \
2D_V-10.0_COA__0.0 \
2D_V-10.0_COA__2.0 \
2D_V-10.0_COA__4.0 \
2D_V_-5.0_COA_-4.0 \
2D_V_-5.0_COA_-2.0 \
2D_V_-5.0_COA__0.0 \
2D_V_-5.0_COA__2.0 \
2D_V_-5.0_COA__4.0 \
2D_V__0.0_COA_-4.0 \
2D_V__0.0_COA_-2.0 \
2D_V__0.0_COA__0.0 \
2D_V__0.0_COA__2.0 \
2D_V__0.0_COA__4.0 \
2D_V__5.0_COA_-4.0 \
2D_V__5.0_COA_-2.0 \
2D_V__5.0_COA__0.0 \
2D_V__5.0_COA__2.0 \
2D_V__5.0_COA__4.0 \
2D_V_10.0_COA_-4.0 \
2D_V_10.0_COA_-2.0 \
2D_V_10.0_COA__0.0 \
2D_V_10.0_COA__2.0 \
2D_V_10.0_COA__4.0 \
)
echo "*******************************"
echo $i
echo "*******************************"
if ( -e "$i.scf" ) then
if ($answscf == "y" ) then
echo "Reusing old $i.scf file."
else
echo "Old $i.scf file will not be used."
endif
if ($answscf == "y" ) goto exitscf
endif
cp $i.struct Be.struct
# if you have a previous optimize-run:
# cp $i.clmsum Be.clmsum
# cp $i.clmup Be.clmup
# cp $i.clmdn Be.clmdn
# if you want to start with dstart:
# x dstart # -c
# x dstart -up # -c
# x dstart -dn # -c
# recommended option: use charge extrapolation clmextrapol_lapw if (-e
Be.clmup && \
! -z Be.clmup ) then
clmextrapol_lapw -up
clmextrapol_lapw -dn
endif
run_lapw -ec 0.0001 # -in1new 3 -in1orig
# runsp_lapw -ec 0.0001
# min -I -j "run_lapw -I -fc 1.0 -i 40 "
set stat = $status
if ($stat) then
echo "ERROR status in" $i
exit 1
endif
save_lapw ${i}$savename
# save_lapw -f -d XXX $i
exitscf:
grepline :ENE "${i}$savename.scf" 1 > analysisENE grepline :VOL
"${i}$savename.scf" 1 > analysisVOL set ene=`grep :ENE analysisENE | cut
-f2 -d= ` set vol=`grep :VOL analysisVOL | cut -f2 -d= ` set a=`head -4 <
${i}$savename.struct | tail -1|cut -c1-9` set c=`head -4 <
${i}$savename.struct | tail -1|cut -c22-30` if ( $count > $numbcoa ) then @
j = $j + 1 set count = 1 endif set coa=`echo " $c / $a " | bc -l` echo
$c $a $vol $ene $coa>>Be.Vconst$j @ count = $count + 1 @ jj = $jj + 1
end
cp Be.Vconst* Vconst$savename
echo " use ana2D_lapw to analyze the results"
#ana2D_lapw
----------------------------------------------------------------------------
Regards,
Uday
Dept.of Physics
IIT, Kanpur
India
> I am not sure but it may be a typo error ( I think so).
> Please check the job file.
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
> puday at iitk.ac.in
> Sent: Thursday, September 16, 2010 10:37 AM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] [*] Re: Package 2Doptimize
> Importance: Low
>
> Dear SUDDHASATTWA,
> This is the error I am getting after running "2Doptimize.job"
> ----------------------------------------------------------------------
> ------
> [uday at master Be]$ 2Doptimize.job
> rm: No match.
> FORTRAN STOP DSTART ENDS
> 3.748u 0.000s 0:03.75 99.7% 0+0k 0+0io 0pf+0w
>
>
> Input/Output Error 153: Input file ended
>
> In Procedure: main program
> At Line: 248
>
> Statement: Formatted READ
> Unit: 12
> Connected To: old.clmsum
> Form: Formatted
> Access: Sequential
> Records Read : 1606
> Records Written: 0
>
> End of diagnostics
>
> 0.011u 0.002s 0:00.04 25.0% 0+0k 0+0io 8pf+0w
> error: command /home1/puday/WIEN2K83/clmaddsub clmaddsub.def failed
> clmextrapol_lapw has generated a new Be.clmsum
>
>
> Input/Output Error 153: Input file ended
>
> In Procedure: main program
> At Line: 595
>
> Statement: Formatted READ
> Unit: 8
> Connected To: Be.clmsum
> Form: Formatted
> Access: Sequential
> Records Read : 1602
> Records Written: 0
>
> End of diagnostics
>
>> stop error
> ERROR status in 2D_V-10.0_COA_-4.0
> [uday at master Be]$
> ----------------------------------------------------------------------
> ------ If I search error then it is showing "error in LAPW0".
> If you need to see the "2Doptimize.job" file I will post that.
> Thanks a lot for replying.
> Regards,
> Uday
> Dept.of Physics
> IIT Kanpur
> India.
>
>
>
>> The initialization you have done is perfectly alright. Please check
>> the error files.
>>
>> -----Original Message-----
>> From: wien-bounces at zeus.theochem.tuwien.ac.at
>> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
>> puday at iitk.ac.in
>> Sent: Wednesday, September 15, 2010 2:15 PM
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: [Wien] Package 2Doptimize
>>
>> Dear user,
>> I am using WIEN2K83 with operating system Linux.The purpose of my
>> calculation is to get 2Doptimize lattice constants.
>> I am running the Be.struct using this input Compound - Be Space Group
>> P63/mmc(#194) Hexagonal a=b= 4.327475 bohr
>> c= 6.781153 bohr
>> Be (x=0.33333334,y=0.66666666,z=0.75)
>> set RMT radius= 1.99
>>
>> Now after initial calculation I use "set2D_lapw" and I use default
>> parameters.After that "2Doptimize.job" file is not coming same as
>> given in your "package 2Doptimize" manual.I don't edit this
>> "2Doptimize.job" file for "Be" compound.And it is giving error while
>> running "2Doptimize.job"
>> .What should I do now? Please give me full information of the
>> 2Doptimize.job file.
>>
>> Regards,
>> Uday
>> Dept.of Physics
>> IIT, Kanpur
>> India
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
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>
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>
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>
Regards,
Uday Bhanu Paramanik
Research scholar
c/o Dr. Zakir Hossain
Dept.of Physics
IIT Kanpur
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