[Wien] [*] Re: [*] Re: Package 2Doptimize
puday at iitk.ac.in
puday at iitk.ac.in
Thu Sep 16 12:48:32 CEST 2010
Dear SUDDHASATTWA,
Here is the "2D_V-10.0_COA_-4.0.struct" file. In number of calculations I
varied the percentage of volume even -2% to +2% then also it gives the
error.Have you done sometimes 2D optimization using this 2Doptimize
package ? If you have done then would you please send me the
"2Doptimize.job" file?Because I have doubt in this "2Doptimize.job" file.I
am saying this because I did volume optimization using x optimize.In that
case also "optimize.job" file came different than that given in manual and
was giving same error.Then I edit the "optimize.job" file according to the
manual and it worked.
But in 2Doptimize case there is not given the full "2Doptimize.job" file
in the manual.
thank you very much
----------------------------------------------------------------------------
Be
H LATTICE,NONEQUIV.ATOMS: 1194_P63/mmc
MODE OF CALC=RELA unit=bohr
4.235373 4.235373 6.371356 90.000000 90.000000120.000000
ATOM -1: X=0.33333334 Y=0.66666666 Z=0.75000000
MULT= 2 ISPLIT= 4
-1: X=0.66666666 Y=0.33333334 Z=0.25000000
Be1 NPT= 781 R0=0.00010000 RMT= 1.99 Z: 4.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000002
0 0-1 0.00000000
1
-1 1 0 0.00000002
-1 0 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 1 0 0.00000002
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
-1 1 0 0.00000002
0 0-1 0.00000000
6
0-1 0 0.00000000
1-1 0-0.00000002
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
8
1-1 0-0.00000002
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1-1 0-0.00000002
1 0 0 0.00000000
0 0-1 0.00000000
11
1 0 0 0.00000000
1-1 0-0.00000002
0 0 1 0.00000000
12
0 1 0 0.00000000
-1 1 0 0.00000002
0 0 1 0.50000000
13
0-1 0 0.00000000
1-1 0-0.00000002
0 0-1 0.50000000
14
-1 1 0 0.00000002
0 1 0 0.00000000
0 0-1 0.50000000
15
-1 0 0 0.00000000
-1 1 0 0.00000002
0 0 1 0.50000000
16
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
17
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
18
1-1 0-0.00000002
0-1 0 0.00000000
0 0 1 0.50000000
19
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
20
-1 1 0 0.00000002
-1 0 0 0.00000000
0 0-1 0.50000000
21
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
22
1-1 0-0.00000002
1 0 0 0.00000000
0 0 1 0.50000000
23
1 0 0 0.00000000
1-1 0-0.00000002
0 0-1 0.50000000
----------------------------------------------------------------------------
> 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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>>> Wien mailing list
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>>>
>>
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>>
>
>
> Regards,
> Uday Bhanu Paramanik
> Research scholar
> c/o Dr. Zakir Hossain
> Dept.of Physics
> IIT Kanpur
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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