Re: [Wien] What RKmax and k-points I should take for the system LiGaTe2?

[Peter Blaha]

It was just mentioned 2 days ago on the mailing list: The total energy 
:ENE is usually NOT a good criterion for a convergence test, as it is 
most of the time NOT necessary to converge this number to mRy.


a) You have to consider your RMTs of Li, Ga and Te and calculate the 
"effective RKMAX" for all 3 atoms. Suppose you have spheres of 2.0, 2.2 
and 2.2 bohr, then RKMAX is effective for Li. But a RKMAX=4.5 for Li, 
means an approximate RKMAX of 5 (10% larger) for Ga and Te. This is 
certainly too small.
Also note, that the values in the Table are as mentioned there for 
"low-medium quality" convergence only.


b) You have to monitor the quantity you want to publish.

For instance if your system has forces and you want to optimize the 
internal positions (and publish them), monitor the forces. Do a "run 
-min" calculation with RKmax=6 and 200k, save the results, increase eg. 
RKmax to 7 and just do a "run -fc 1". Now compare the forces of the 
saved RKmax=6 and the RKmax=7 calculation. If they do not differ by more 
than a few mRy, you are probably done (unless you want highest precision 
or expect soft modes (shallow potential landscape like in vdWaals 
systems, ...)


If you want to publish a bandstructure, do the calculation with two sets 
of parameters and compare the bandstructures, ..


Same for DOS, optic, magnetic moments, 

You always have to make at least 2 calculations with different 
parameters and convince yourself that the result you publish is (nearly) 
constant.



Am 20.02.2018 um 09:00 schrieb Muhammad Shahzad Yasin:

Respected Wien2k user,

This is my first email to the mailing list.
I am doing DFT calculations for LiGaTe2.

As per FAQ of Wien2k for a system having Li, RKmax 4.5 is enough: 
http://susi.theochem.tuwien.ac .at/reg_user/faq/rkmax.html 


I wanted to optimize this value and performed  optimization for LiGaTe2.
I used two different kpoints: 500 and 1000 in FBZ for RKMax optimization 
and RKmax=7 for k-point optimization.



I am worried as the optimized value of RKmax obtained 9-10.5 and RKmax 
k-point optimization curve is not properly conversed and both the 
optimization  parameters, RKmax and k-points are certainly too high.




Below are my optimized parameters:


1. At k-points 500:

***

   rkmax:    | Etotal:
===|

     4.5  -62173.36830033
     5.0  -62173.71216556
     5.5  -62173.91107680
     6.0  -62174.01784370
     6.5  -62174.07321427
     7.0  -62174.10037058
     7.5  -62174.11295891
     8.0  -62174.11860895
     8.5  -62174.12108970
     9.0  -62174.12214200
     9.5  -62174.12257779
     10.0  -62174.12275904
     10.5  -62174.12284153
press RETURN to continue



    rkmax:  | d_E:
===|== =
#   rKmax    |  d-Energy
    5.0 .34386523
    5.5 .19891124
    6.0 .10676690
    6.5 .05537057
    7.0 .02715631
    7.5 .01258833
    8.0 .00565004
    8.5 .00248075
    9.0 .00105230
    9.5 .00043579
    10.0 .00018125
    10.5 .8249


2. At kpoints 1000K


***

   rkmax:    | Etotal:
===|

     4.5  -62173.36682006
     5.0  -62173.71256762
     5.5  -62173.91087725
     6.0  -62174.01776660
     6.5  -62174.07338946
     7.0  -62174.10035670
     7.5  -62174.11295604
     8.0  -62174.11860749
     8.5  -62174.12108649
     9.0  -62174.12213685
press RETURN to continue



    rkmax:  | d_E:
===|== =
#   rKmax    |  d-Energy
    5.0 .34574756
    5.5 .19830963
    6.0 .10688935
    6.5 .05562286
    7.0 .02696724
    7.5 .01259934
    8.0 .00565145
    8.5 .00247900
    9.0 .00105036

3. k-point optimization at RKMax 7



   Kpoint:  | Etotal:
===|

     200  -62174.10034523
     250  -62174.10038947
     350  -62174.10037058
     550  -62174.10034257
     750  -62174.10038607
     1000  -62174.10035670
     1350  -62174.10037359
     1750  -62174.10037990
press RETURN to continue



    Kpoint | d_E:
==|=== 
#   Kpoint    |  d-Energy
    250 .4424
    350 .1889
    550 .2801
    750 .4350
    1000 .2937
    1350 

Re: [Wien] using wien2k on shared Lustre file system

[Laurence Marks]

Bluntly, the system administrators did their tests wrong. Wien2k does not
do extensive data exchange, i.e. use the file system as virtual memory. I
suspect that they did some simple test on a bulk system with many k-point,
not using SCRATCH, then incorrectly extrapolated. (They might also have
used bad compilation options.)

Persuading them that they made a mistake may not be simple.

We have run Wien2k on Stampede. It was OK, but the memory per core was too
small for big jobs. (They may have fixed that.) I am cc'ing a student who
has used it most, she can add more information.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Feb 20, 2018 1:05 AM, "Katherine Reed"  wrote:

Hello,

I am hoping to run wien2k on Stampede2 at the Texas Advanced Computing
Center (TACC). The system administrators are concerned because tests of
wien2k on the system have shown it to be problematic because it does data
exchange via the shared Lustre file system and this can easily crash the
file system, which is not designed to handle many, frequent reads and
writes by many processes. Does anyone have a suggestion to work around this
issue? Is there a solution other than to change systems?

Thanks,
Kate Reed
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Re: [Wien] query for -hf with lapw2 for properties

[chin Sabsu]

 I convinced for band structure, thanks Sir!
for k-mesh: No!! I am using same k-mesh as used in scf.on saved pbe_scf > 
inithf (2x2x2 mesh) > run_kgen (2x2x2 mesh)> run_lapw ... -hf
and then DOS> optic> band.

On Tuesday 20 February 2018, 2:17:59 PM IST,  
wrote:  
 
 Hi,

For band structure:
the error message about the QTL stuff is important only if you are
interested in showing also the character of the bands in the plot.
If this is the case then, execute run_bandplothf_lapw with "-qtl":
run_bandplothf_lapw -p -qtl.

For optics:
Are you using a different k-mesh than the one for the SCF?


On Tuesday 2018-02-20 09:10, chin Sabsu wrote:

>Date: Tue, 20 Feb 2018 09:10:26
>From: chin Sabsu 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>Subject: Re: [Wien] query for -hf with lapw2 for properties
>
>Dear F. Tran Sir,
>
>I followed your advice and I calculated the properties in this order: DOSS, 
>optical and band structure.
>for DOS I do not see any problem now. I also see the band structure seems 
>calculated but with an error message and I am getting error for optical
>prop and the error message is undermentioned.
>
>steps were:
>
>x lapw1 -p
>x lapw2 -p -fermi -hf
>x_lapw optic -p -hf
>x_lapw joint -p -hf
>x_lapw kram -p
>
>run_bandplothf_lapw -p
>x spaghetti -hf -p
>
>
>First  I am mentioning error seen from job.out  file
>
>for optical:
>
>test.joint could not be opened - check def-file
>
>error message for band structure:
>
>test.outputhf created from 8 parallel files
> SPAGH: Read band energy from case.output1
> number of k-points read in case.vector= 111
> error reading QTLs (inconsistent qtl-file):
>  band:   3  k-point:  41
>  execution continued without fat-bands 
>0.046u 0.021s 0:00.28 21.4%    0+0k 0+8io 2pf+0w
>
>message from job.err file
>
>
> LAPW1 END
> LAPW1 END
> LAPW1 END
>LAPW2 - FERMI; weights written
> OPTIC END
> OPTIC END
> OPTIC END
>touch: cannot touch `/test.symmat': Read-only file system
>touch: cannot touch `/test.mommat2': Read-only file system
>touch: cannot touch `/test.mat_diag': Read-only file system
>touch: cannot touch `/test.mme': Read-only file system
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_1': No such file or directory
>rm: cannot remove `/test.mat_diag_1': No such file or directory
>rm: cannot remove `/test.mme_1': No such file or directory
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_2': No such file or directory
>rm: cannot remove `/test.mat_diag_2': No such file or directory
>rm: cannot remove `/test.mme_2': No such file or directory
>/test.symmat: Read-only file system.
>/test.symmat1: Read-only file system.
>/test.symmat2: Read-only file system.
>/test.mat_diag: Read-only file system.
>/test.mme: Read-only file system.
>rm: cannot remove `/test.symmat_3': No such file or directory
>rm: cannot remove `/test.mat_diag_3': No such file or directory
>rm: cannot remove `/test.mme_3': No such file or directory
>JOINT - ERROR
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> LAPW1 END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> HF    END
> SUMHFPARA END
>SPAGH END
>
>On Friday 16 February 2018, 7:15:00 PM IST,  wrote:
>
>
>Which version of WIEN2k are you using?
>
>On Friday 2018-02-16 14:31, chin Sabsu wrote:
>
>>Date: Fri, 16 Feb 2018 14:31:16
>>From: chin Sabsu 
>>Reply-To: A Mailing list for WIEN2k users 
>>To: A. Mailing List for WIEN2k Users 
>>Subject: [Wien] query for -hf with lapw2 for properties
>>
>>Dear Wien2k Tran Sir and others,
>>
>>Do we need to put -hf switch with "x lapw2" when calculating the optical and
>>doss properties from YS-PBE0?
>>Without -hf I got optical and DOSs without any error but when I use -hf with
>>lapw2 I am getting an error:
>>
>> LAPW1 END
>> LAPW1 END
>> LAPW1 END
>>FERMI - Error
>> LEGAL END TETRA
>> LAPW1 END
>> LAPW1 END
>> LAPW1 END
>>FERMI - Error
>> OPTIC END
>> OPTIC END
>> OPTIC END
>>JOINT DOS END
>>
>>However, properties respective files are generated.
>>
>>Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more
>>than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8
>>k-points in fbz file. I did not increase the k-mesh for band structure and
>>optical properties as it takes much time (it is reported in the mailing list
>>by someone that 

Re: [Wien] query for -hf with lapw2 for properties

[tran]

Hi,

For band structure:
the error message about the QTL stuff is important only if you are
interested in showing also the character of the bands in the plot.
If this is the case then, execute run_bandplothf_lapw with "-qtl":
run_bandplothf_lapw -p -qtl.

For optics:
Are you using a different k-mesh than the one for the SCF?


On Tuesday 2018-02-20 09:10, chin Sabsu wrote:


Date: Tue, 20 Feb 2018 09:10:26
From: chin Sabsu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] query for -hf with lapw2 for properties

Dear F. Tran Sir,

I followed your advice and I calculated the properties in this order: DOSS, 
optical and band structure.
for DOS I do not see any problem now. I also see the band structure seems 
calculated but with an error message and I am getting error for optical
prop and the error message is undermentioned.

steps were:

x lapw1 -p
x lapw2 -p -fermi -hf
x_lapw optic -p -hf
x_lapw joint -p -hf
x_lapw kram -p

run_bandplothf_lapw -p
x spaghetti -hf -p


First  I am mentioning error seen from job.out  file

for optical:

test.joint could not be opened - check def-file

error message for band structure:

test.outputhf created from 8 parallel files
 SPAGH: Read band energy from case.output1
 number of k-points read in case.vector= 111
 error reading QTLs (inconsistent qtl-file):
  band:   3  k-point:  41
  execution continued without fat-bands 
0.046u 0.021s 0:00.28 21.4%    0+0k 0+8io 2pf+0w

message from job.err file


 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weights written
 OPTIC END
 OPTIC END
 OPTIC END
touch: cannot touch `/test.symmat': Read-only file system
touch: cannot touch `/test.mommat2': Read-only file system
touch: cannot touch `/test.mat_diag': Read-only file system
touch: cannot touch `/test.mme': Read-only file system
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_1': No such file or directory
rm: cannot remove `/test.mat_diag_1': No such file or directory
rm: cannot remove `/test.mme_1': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_2': No such file or directory
rm: cannot remove `/test.mat_diag_2': No such file or directory
rm: cannot remove `/test.mme_2': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_3': No such file or directory
rm: cannot remove `/test.mat_diag_3': No such file or directory
rm: cannot remove `/test.mme_3': No such file or directory
JOINT - ERROR
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 SUMHFPARA END
SPAGH END

On Friday 16 February 2018, 7:15:00 PM IST,  wrote:


Which version of WIEN2k are you using?

On Friday 2018-02-16 14:31, chin Sabsu wrote:


Date: Fri, 16 Feb 2018 14:31:16
From: chin Sabsu 
Reply-To: A Mailing list for WIEN2k users 
To: A. Mailing List for WIEN2k Users 
Subject: [Wien] query for -hf with lapw2 for properties

Dear Wien2k Tran Sir and others,

Do we need to put -hf switch with "x lapw2" when calculating the optical and
doss properties from YS-PBE0?
Without -hf I got optical and DOSs without any error but when I use -hf with
lapw2 I am getting an error:

 LAPW1 END
 LAPW1 END
 LAPW1 END
FERMI - Error
 LEGAL END TETRA
 LAPW1 END
 LAPW1 END
 LAPW1 END
FERMI - Error
 OPTIC END
 OPTIC END
 OPTIC END
JOINT DOS END

However, properties respective files are generated.

Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more
than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8
k-points in fbz file. I did not increase the k-mesh for band structure and
optical properties as it takes much time (it is reported in the mailing list
by someone that their calculations are taking a week to finish).

Thanks for any suggestions!

regards

Chin S.











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Re: [Wien] query for -hf with lapw2 for properties

[chin Sabsu]

 Dear F. Tran Sir,
I followed your advice and I calculated the properties in this order: DOSS, 
optical and band structure.for DOS I do not see any problem now. I also see the 
band structure seems calculated but with an error message and I am getting 
error for optical prop and the error message is undermentioned.

steps were:
x lapw1 -p
x lapw2 -p -fermi -hf
x_lapw optic -p -hf
x_lapw joint -p -hf
x_lapw kram -p

run_bandplothf_lapw -p
x spaghetti -hf -p

First  I am mentioning error seen from job.out  file

for optical:
test.joint could not be opened - check def-file
error message for band structure:
test.outputhf created from 8 parallel files
 SPAGH: Read band energy from case.output1
 number of k-points read in case.vector= 111
 error reading QTLs (inconsistent qtl-file):
  band:   3  k-point:  41
  execution continued without fat-bands 
0.046u 0.021s 0:00.28 21.4%    0+0k 0+8io 2pf+0w

message from job.err file


 LAPW1 END
 LAPW1 END
 LAPW1 END
LAPW2 - FERMI; weights written
 OPTIC END
 OPTIC END
 OPTIC END
touch: cannot touch `/test.symmat': Read-only file system
touch: cannot touch `/test.mommat2': Read-only file system
touch: cannot touch `/test.mat_diag': Read-only file system
touch: cannot touch `/test.mme': Read-only file system
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_1': No such file or directory
rm: cannot remove `/test.mat_diag_1': No such file or directory
rm: cannot remove `/test.mme_1': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_2': No such file or directory
rm: cannot remove `/test.mat_diag_2': No such file or directory
rm: cannot remove `/test.mme_2': No such file or directory
/test.symmat: Read-only file system.
/test.symmat1: Read-only file system.
/test.symmat2: Read-only file system.
/test.mat_diag: Read-only file system.
/test.mme: Read-only file system.
rm: cannot remove `/test.symmat_3': No such file or directory
rm: cannot remove `/test.mat_diag_3': No such file or directory
rm: cannot remove `/test.mme_3': No such file or directory
JOINT - ERROR
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 LAPW1 END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 HF    END
 SUMHFPARA END
SPAGH END

On Friday 16 February 2018, 7:15:00 PM IST,  
wrote:  
 
 Which version of WIEN2k are you using?

On Friday 2018-02-16 14:31, chin Sabsu wrote:

>Date: Fri, 16 Feb 2018 14:31:16
>From: chin Sabsu 
>Reply-To: A Mailing list for WIEN2k users 
>To: A. Mailing List for WIEN2k Users 
>Subject: [Wien] query for -hf with lapw2 for properties
>
>Dear Wien2k Tran Sir and others,
>
>Do we need to put -hf switch with "x lapw2" when calculating the optical and
>doss properties from YS-PBE0?
>Without -hf I got optical and DOSs without any error but when I use -hf with
>lapw2 I am getting an error:
>
> LAPW1 END
> LAPW1 END
> LAPW1 END
>FERMI - Error
> LEGAL END TETRA
> LAPW1 END
> LAPW1 END
> LAPW1 END
>FERMI - Error
> OPTIC END
> OPTIC END
> OPTIC END
>JOINT DOS END
>
>However, properties respective files are generated.
>
>Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more
>than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8
>k-points in fbz file. I did not increase the k-mesh for band structure and
>optical properties as it takes much time (it is reported in the mailing list
>by someone that their calculations are taking a week to finish).
>
>Thanks for any suggestions!
>
>regards
>
>Chin S.
>
>
>
>
>
>
>
>
>
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[Wien] What RKmax and k-points I should take for the system LiGaTe2?

[Muhammad Shahzad Yasin]

Respected Wien2k user,

This is my first email to the mailing list.
I am doing DFT calculations for LiGaTe2. 

As per FAQ of Wien2k for a system having Li, RKmax 4.5 is enough: 
http://susi.theochem.tuwien.ac .at/reg_user/faq/rkmax.html
I wanted to optimize this value and performed  optimization for LiGaTe2.
I used two different kpoints: 500 and 1000 in FBZ for RKMax optimization and 
RKmax=7 for k-point optimization.


I am worried as the optimized value of RKmax obtained 9-10.5 and RKmax k-point 
optimization curve is not properly conversed and both the optimization  
parameters, RKmax and k-points are certainly too high.



Below are my optimized parameters:


1. At k-points 500:

***

  rkmax:    | Etotal:
===| 
    
    4.5  -62173.36830033
    5.0  -62173.71216556
    5.5  -62173.91107680
    6.0  -62174.01784370
    6.5  -62174.07321427
    7.0  -62174.10037058
    7.5  -62174.11295891
    8.0  -62174.11860895
    8.5  -62174.12108970
    9.0  -62174.12214200
    9.5  -62174.12257779
    10.0  -62174.12275904
    10.5  -62174.12284153
press RETURN to continue



   rkmax:  | d_E:
===|== = 
#   rKmax    |  d-Energy 
   5.0 .34386523  
   5.5 .19891124  
   6.0 .10676690  
   6.5 .05537057  
   7.0 .02715631  
   7.5 .01258833  
   8.0 .00565004  
   8.5 .00248075  
   9.0 .00105230  
   9.5 .00043579  
   10.0 .00018125  
   10.5 .8249 


2. At kpoints 1000K


***

  rkmax:    | Etotal:
===| 
    
    4.5  -62173.36682006
    5.0  -62173.71256762
    5.5  -62173.91087725
    6.0  -62174.01776660
    6.5  -62174.07338946
    7.0  -62174.10035670
    7.5  -62174.11295604
    8.0  -62174.11860749
    8.5  -62174.12108649
    9.0  -62174.12213685
press RETURN to continue



   rkmax:  | d_E:
===|== = 
#   rKmax    |  d-Energy 
   5.0 .34574756  
   5.5 .19830963  
   6.0 .10688935  
   6.5 .05562286  
   7.0 .02696724  
   7.5 .01259934  
   8.0 .00565145  
   8.5 .00247900  
   9.0 .00105036 

3. k-point optimization at RKMax 7



  Kpoint:  | Etotal:
===| 
    
    200  -62174.10034523
    250  -62174.10038947
    350  -62174.10037058
    550  -62174.10034257
    750  -62174.10038607
    1000  -62174.10035670
    1350  -62174.10037359
    1750  -62174.10037990
press RETURN to continue



   Kpoint | d_E:
==|===  
#   Kpoint    |  d-Energy 
   250 .4424  
   350 .1889  
   550 .2801  
   750 .4350  
   1000 .2937  
   1350 .1689  
   1750 .0631

Sir, could you please help me what is wrong here and what RKmax and k-points I 
should take for the system LiGaTe2?


Regards
Mr. Shahzad 
PhD Scholar
GC University, Lahore
Pakistan
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