[Wien] [source of error found, see] Volume optimization Calculation stopped at its very first cycle

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Wed Jan 11 19:05:59 CET 2017


Thank you Prof. Gerhard and Lyudmila
Please see my additional information (some additional queries are there):


what switches do you usually use when you run a LDA+U calculation ?
>
  min  -j "runsp_c_lapw -orb -I -fc 1.0 -i 90 "


> why don't you use them here if you like to do a LDA+U calculation ?
>
Now, I corrected it.

>
> you have a NN error, when does this error occur in general ?
>

It occurs at the beginning for
ERROR status in 2D_V-15.0_COA_-9.0   (-15 -10 -5 0 5 10 15 Vs. -9 -6 -3 0 3
6 9)
ERROR status in 2D_V-10.0_COA_-9.0 (-10 -5 0 5 10 vs. -9 -6 3 0 3 6 9)
ERROR status in 2D_V-10.0_COA_-8.0 (-10 -5 0 5 10 Vs. -8 -6 -4 -2 0 2 4 6 8)
ERROR status in 2D_V-10.0_COA_-6.0 (-10 -5 0 5 10 Vs.  -6 -4 -2 0 2 4 6 )
ERROR status in 2D_V-8.0_COA_-6.0 (-8 -6 -4 -2 0 2 4 6 8 Vs. -6 -4 -2 0 2 4
6)
ERROR status in 2D_V-6.0_COA_-6.0 (-6 -4 -2 0 2 4 6 Vs. -6 -4 -2 0 2 4 6)

The simplest  (with less parameters) case was *-6 -4 -2 0 2 4 6" for vol
and  *-6%,-3%,0,3%,6% (also -6 -4 -2 0 2 4 6 ) for c/a  where I encountered
the nn error.

Now, as per suggestions of Dr. Lyudmila, I tried to see in which file the
problem was. So:

*In the new test, I did not encounter the nn problem for "-6 -4 -2 0 2 4 6"
volume changes and -4, -2, 0 2 4 for c/a.*
*Should I take this small value only?  **I wanted to optimise it for some
more parameters but it giving nn error beyod these range.*



> how much did you reduce the rmt's and what is the nearest neighbour
> distance for the structure with smallest volume and c/a ratio ?
>

 I reduced 5% rmts and the attached one is with this reduced rmt
(CuGaO2.struct) and nn distance is;

ATOM  1  Cu         ATOM  3  O
 RMT(  1)=1.75000 AND RMT(  3)=1.50000
 SUMS TO 3.25000  LT.  NN-DIST= 3.43911

    ATOM  2  Ga         ATOM  3  O
 RMT(  2)=1.85000 AND RMT(  3)=1.50000
 SUMS TO 3.35000  LT.  NN-DIST= 3.73567

    ATOM  3  O          ATOM  1  Cu
 RMT(  3)=1.50000 AND RMT(  1)=1.75000
 SUMS TO 3.25000  LT.  NN-DIST= 3.43911


For original struct, the nn distance is below (CuGaO2_orig.struct):

    ATOM  1  Cu         ATOM  3  O
>  RMT(  1)=1.84000 AND RMT(  3)=1.58000
>  SUMS TO 3.42000  LT.  NN-DIST= 3.43911
>
>     ATOM  2  Ga         ATOM  3  O
>  RMT(  2)=1.95000 AND RMT(  3)=1.58000
>  SUMS TO 3.53000  LT.  NN-DIST= 3.73567
>
>     ATOM  3  O          ATOM  1  Cu
>  RMT(  3)=1.58000 AND RMT(  1)=1.84000
>  SUMS TO 3.42000  LT.  NN-DIST= 3.43911
>




> what happens if you change the position of one of the atoms ?
>

How much I change (+/-?) and for which? would you plz suggest, I will apply
and test it.


>
> is the struct file the original one or the one where the calculation fails
> ?
>

CuGaO2.struct is with 5% rmt reduction and CuGaO2_orig.struct is original.


>
> If you change the script then you should know what you are doing, usually
> it helps to read the manual to find out what the commands mean
> a basic knowledge on linux commands is also helpful, what means cp ?
>

I am sorry. cp just copy one file to other and I understood now it from
Prof. Lyudmila's reply. I should not change it.


> Did you intend to run the scf cycles several times for the same structure
> ? I guess not.
>

No, I did not.  I want to do 2Doptimisation and then want to apply mBJ
potential with the optimised one.

As Ludmilla told, it doesn't make sense to arbitrarily delete commands from
> the script by commenting them,
> in particular, if those commands do not have anything to do with the error
> you receive.
>

I realised it now. Thank you for correcting me.


Sincerely
Bhamu



> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbhamu85 at gmail.com]
> Gesendet: Dienstag, 10. Januar 2017 18:18
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] problem in 2Doptimize.job or in my method ...
>
> Dear Users
> I am running the attached struct file for 2Doptimization. The structure is
> hexagonal.
> I am running it for PBE+U.
>
> First query:
> Is it ok to use it for PBE+U ( min -j "runsp_lapw -p -i 200 -ec 0.00005
> -cc 0.0005 -fc 0.5 -I") ??
>
> when I submit the 2Doptimize.job  my initialised struct file changed to
> the initial one and it gives me "nn error".
> then I tried to comment/uncomment many lines in the script (dstart and
> clmextrapol_lapw) but the problem did not solve. Finally, I  uncommitted
> the line "## cp $i.struct CuGaO2.struct" see below in blue with bold. Now
> the job is running well.
>
> Second query:
> My query is whether what I did is fine of I should not change anything in
> the script. If I do not change anything in the script then the nn problem
> occurs.
>
>
>  #ana2D_lapw#!/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, old_savename=savename and a new savename (eg.
> "_pbe_rk8_1000k").
>  set answscf=y
>  set savename=
>  set old_savename=
>  #
>  set numbvcoa = `head -1 < numbvcoa`
>  set numbcoa = $numbvcoa[2]
>  #
>  rm -f CuGaO2.Vconst*
>  if !(-d Vconst$savename) then
>     mkdir Vconst$savename
>  endif
>  if (-e CuGaO2.clmsum && ! -z CuGaO2.clmsum) then
>    x dstart -super
>  endif
>  if (-e CuGaO2.clmup && ! -z CuGaO2.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__-15.0_COA__9.0 \
>                                       *****************
>                                        *****************
>
>                                        2D_V_15.0_COA__9.0 \
>    )
>  echo "*******************************"
>  echo $i
>  echo "*******************************"
>  if ( -e "${i}$savename.scf" ) then
>    if ($answscf == "y" ) then
>       echo "Reusing old ${i}$savename.scf file."
>    else
>       echo "Old ${i}$savename.scf file will not be used."
>    endif
>    if ($answscf == "y" )  goto exitscf
>  endif
> ## cp $i.struct CuGaO2.struct                                 changed
> from  cp $i.struct CuGaO2.struct     to    ## cp $i.struct CuGaO2.struct
>
>  # if you have a previous optimize-run:
>  #    cp  ${i}$old_savename.struct CuGaO2.struct
>  #    cp  ${i}$old_savename.clmsum CuGaO2.clmsum
>  #    cp  ${i}$old_savename.clmup CuGaO2.clmup
>  #    cp  ${i}$old_savename.clmdn CuGaO2.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 CuGaO2.clmup  && \
>   ! -z CuGaO2.clmup  ) then
>      clmextrapol_lapw -up
>      clmextrapol_lapw -dn
>  endif
>
>  #I HIGHLY RECOMMEND TO RELAX YOUR STRUCT FILE AND THEN USE IT.
>
>  #Usually low-symmetry compounds have internal coordinates
>  # and you must relax them (activate -min).
>
>  #run_lapw -ec 0.0001   # -p -it -min -fc 1.0 -cc 0.01
>   min -j "runsp_lapw -p -i 200 -ec 0.00005 -cc 0.0005 -fc 0.5 -I"
>  # runsp_lapw -ec 0.0001
>
>      set stat = $status
>      if ($stat) then
>         echo "ERROR status in" $i
>         exit 1
>      endif
>
>  save_lapw  -f ${i}$savename
>
>  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 = $j + 1
>  set numbvcoa = `head -$j < numbvcoa | tail -1`
>  set numbcoa = $numbvcoa[2]
>  set count = 1
>  endif
>  set VCOA=`echo "$i" | cut -c4-18`
>  set coa=`echo " $c / $a " | bc -l`
>  echo $c $a $vol $ene $coa  $VCOA>>CuGaO2.Vconst$j
>  @ count = $count + 1
>  @ jj = $jj + 1
>
>  end
>  cp CuGaO2.Vconst* Vconst$savename
>  echo " all CuGaO2.Vconst* files are also saved in Vconst$savename "
>  echo " use  ana2D_lapw   to analyze the results"
>  #ana2D_lapw
>
> Sincerely
> Bhamu
> _______________________________________________
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