Re: [Wien] problem in 2Doptimize.job or in my method ...

[Lyudmila Dobysheva]

12.01.2017 01:15, Dr. K. C. Bhamu wrote:

_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._


Yes, first you optimize in the range which works, then you look at the 
results and if the minimum that you are searching is inside this range - 
you have it, if it is at closer distance (where now you have the nn 
problem) you decrease Rmt and calculate again.


Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
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Re: [Wien] [by mistake I replies in another thread] problem in 2Doptimize.job or in my method ...

[Dr. K. C. Bhamu]

>
> 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)=1.5
>  SUMS TO 3.25000  LT.  NN-DIST= 3.43911
>
> ATOM  2  Ga ATOM  3  O
>  RMT(  2)=1.85000 AND RMT(  3)=1.5
>  SUMS TO 3.35000  LT.  NN-DIST= 3.73567
>
> ATOM  3  O  ATOM  1  Cu
>  RMT(  3)=1.5 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbham...@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 0.5
> -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 

Re: [Wien] problem in 2Doptimize.job or in my method ...

[Abderrahmane Reggad]

For a beginner, and  to use the 2Doptimize package with the method PBE+U he
has to following procedure:

- create a session using the w2web interface and put in the working
repertory the

following files:
  * case.struct with reduction factor equals to more than
10 percent to reduce Rmts

  * case.inst
  * case.inorb
  * case.indm (case.indmc)

  - execute the the initialization throw the w2web interface

 - Run the package 2Doptimize by using more than 5 values for volumes
(it's preferable to use 7 or 8 values because we will find ourselves to
omit some bad values during analyzing ): -9,-6,-3,0,3,6 and 9 and even 12.

  - modifing the 2Doptimize.job as follows:

   * comment this line:

#run_lapw -ec 0.0001

 * uncomment this line and add some switches:


runsp_lapw -orb -ec 0.0001 # you can add -p and -cc 0.001

Good Luck


Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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Re: [Wien] Plotfunktion von Wannier-Funktionen in w2w für SOC-Rechnungen

[Elias Assmann]

Dear Okan,

Please do not send wien2wannier usage questions to my personal e-mail.
Instead, please use the Wien2k mailing list for the benefit of other
users.  I am taking this discussion to the list and therefore answering
in English.

The first question concerns NaNs in ‘case_m.xsf’ as produced by ‘wplot2xsf’.

On 01/10/2017 08:32 PM, Köksal, Okan wrote:
> - write_inwplot case (Input-File für wplot)
> 
> - x wplot -wf m (m= Nummer der entsprechenden WF) -up -so
> 
> Bis hierhin habe ich auch keine Probleme gesehen, nur bei der
> Konvertierung zu einer Input-Datei für XCrySDen/VESTA via "wplot2xsf
> -up", sehe ich dass in der *.xsf -Datei Einträge mit "nan" und andere
> wiederum mit Zahlen belegt sind. Daher würde ich gerne fragen, was der
> Grund hierfür sein könnte? Oder müssen die Dateien "case_m.psink" bzw.
> "case_m.psiarg" eigenhändig angepasst werden? Konnte im w2w-UG keine
> Hinweise hierzu finden.

To clarify, you are saying there are no NaNs in the .psink and .psiarg
files?  Can you figure out which places in those files lead to the NaNs?
 Note that the order is not the same in .xsf; ‘wplot2xsf’ reads into the
array ‘data’ and then outputs
data.reshape((nx, ny, nz)).transpose(2,1,0).reshape(nx*ny*nz)

If the problem really is in wplot2xsf, then it cannot be directly
related to SOC, since wplot2xsf only cares about .psink and .psiarg (and
marginally a few other files that are not really different with SOC).


Question number 2 is about the correspondence of WFs in the presence of
SOC to “spin ↑” and “spin ↓” (specifically the Hamiltonian matrix
elements in case_hr.dat).

> Ich versuche derzeit ein TB-Modell mit SOC aufzustellen. Mit SOC sind
> die Matrixelemente für die entsprechenden WFs bzw. deren Imaginärteile
> ungleich 0. Da sich die Matrix mit SOC verdoppelt (im Vergleich zur
> ursprünglichen Matrix ohne SOC), stellt sich mir die Frage, wie die
> "spin up/down"-Matrixelemente im "case_hr.dat" zu lesen sind bzw. sind
> diese in einer anderen Datei abgelegt? Auch ist mir bewusst, dass durch
> das Mischen von "spin up/down" diese keine gute Quantenzahl mehr ist.

The general answer is that the WFs are free to mix “↑” and “↓”
arbitrarily and case_hr.dat contains matrix elements between those
combined-spin WFs.  Therefore such a correspondence can only ever be an
approximation.  If your material has only light elements and SOC is very
weak, you will typically find WFs that correspond to “↑” and “↓” to a
good approximation, i.e. half the WFs will have negligible projections
on ↑, and the other half on ↓.


Elias




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

[Dr. K. C. Bhamu]

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)=1.5
 SUMS TO 3.25000  LT.  NN-DIST= 3.43911

ATOM  2  Ga ATOM  3  O
 RMT(  2)=1.85000 AND RMT(  3)=1.5
 SUMS TO 3.35000  LT.  NN-DIST= 3.73567

ATOM  3  O  ATOM  1  Cu
 RMT(  3)=1.5 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K.
> C. Bhamu [kcbham...@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 0.5
> -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 

Re: [Wien] Volume optimization Calculation stopped at its very first cycle

[shamik chakrabarti]

Dear Gerhard and Lyudmila,

  Thank you for your responses. I didn't set up the
case.indm file while put the -dm switch on in runsp_lapw. Now its running
fine. Thank you once again.

with regards,

On Wed, Jan 11, 2017 at 1:44 PM, Fecher, Gerhard 
wrote:

> you have only 8 symmetry operations, I would expect 16 !
>
> how much did you reduce the rmt's and what is the nearest neighbour
> distance for the structure with smallest volume
> is the struct file the original one ?
>
> any warnings during initialisation ?
> did you run a scf cycle for the structure ? Does it run without errors
>
> you don't give enough information
>
> 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamik...@gmail.com]
> Gesendet: Mittwoch, 11. Januar 2017 08:33
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Volume optimization Calculation stopped at its very first
> cycle
>
> Dear wien2k users,
>
>I am trying to run volume optimization (by
> keeping a:b:c = constant) for a cubic cell. However, at its very first
> cycle it shows an error;
> " error: command   /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw2 uplapw2.def
>  failed". I am sending the struct file herewith this mail.
>
> Any response in this regard will be helpful for us.
>
> Thanking you,
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
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> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] problem in 2Doptimize.job or in my method ...

[Fecher, Gerhard]

what switches do you usually use when you run a LDA+U calculation ?
why don't you use them here if you like to do a LDA+U calculation ?

you have a NN error, when does this error occur in general ?
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 ?
what happens if you change the position of one of the atoms ?

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

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

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.


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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. 
Bhamu [kcbham...@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 0.5 -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 0.5 -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 

Re: [Wien] Volume optimization Calculation stopped at its very first cycle

[Fecher, Gerhard]

you have only 8 symmetry operations, I would expect 16 !

how much did you reduce the rmt's and what is the nearest neighbour distance 
for the structure with smallest volume
is the struct file the original one ? 

any warnings during initialisation ?
did you run a scf cycle for the structure ? Does it run without errors 

you don't give enough information 

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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik 
chakrabarti [shamik...@gmail.com]
Gesendet: Mittwoch, 11. Januar 2017 08:33
An: A Mailing list for WIEN2k users
Betreff: [Wien] Volume optimization Calculation stopped at its very first cycle

Dear wien2k users,

   I am trying to run volume optimization (by keeping 
a:b:c = constant) for a cubic cell. However, at its very first cycle it shows 
an error;
" error: command   /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw2 uplapw2.def   
failed". I am sending the struct file herewith this mail.

Any response in this regard will be helpful for us.

Thanking you,

with regards,

--
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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