[Wien] [*] Re: [*] Re: Package 2Doptimize

Ghosh SUDDHASATTWA ssghosh at igcar.gov.in
Fri Sep 17 08:33:06 CEST 2010


I am sorry I could not locate the problem. My 2Doptimize.job was similar and
it did not give any errors. 
 

-----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 4:19 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [*] Re: [*] Re: Package 2Doptimize
Importance: Low

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
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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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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