date:20160224

Re: [Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread tran


You need -orb with lapw1:
x lapw1 -up -orb -p
x lapw1 -dn -orb -p
such that the orbital potential is also included in the Hamiltonian.

On Thu, 25 Feb 2016, Paresh Chandra Rout wrote:


Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U
calculation  similar way  what I had done for GGA . The PDOS for GGA are
 well matching with the pwscf PDOS. But GGA+U PDOS generated in w2klooking
strange . 
Here I am providing the command prompts for GGA+U PDOS calculation what I
had used
x lapw1 -up -p
x lapw1 -dn -p
x lapw2 -qtl -up -p 
x lapw2 -qtl -dn -p

After generating the case.int file I had run the 2 command line mentioned
below
x tetra -up -p
x tetra -dn -p

Kind Regards
Paresh


On Thu, Feb 25, 2016 at 11:51 AM, Peter Blaha 
wrote:
  Nobody can help you with this information.

  You have to tell us exactly what you have done. List explicitly
  the commands you have used to get the DOS.


  Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout:
  Dear all,
  I am facing a problem in GGA+U calculation as I am using
  it for the
  first time in w2k . The GGA+U DOS results are seems
  strange . The
  results are quite different from the PWSCF DOS while the
  GGA results are
  very similar in both PWSCF and W2K calculation. I am not 
  sure whether
  I have done it correctly or not. Any help would be highly
  appreciated .
  Here I am attaching the following files
  case.inorb, case.indm,case.outputorbup,case.outputorbdn.




  Kind Regards
  Paresh Chandra Rout
  Research Scholar
  Indian Institute of Science Education and Research, Bhopal




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Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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Re: [Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout

Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U
calculation  similar way  what I had done for GGA . The PDOS for GGA are
 well matching with the pwscf PDOS. But GGA+U PDOS generated in w2k
looking strange .
Here I am providing the command prompts for GGA+U PDOS calculation what I
had used
x lapw1 -up -p
x lapw1 -dn -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p

After generating the case.int file I had run the 2 command line mentioned
below
x tetra -up -p
x tetra -dn -p

Kind Regards
Paresh


On Thu, Feb 25, 2016 at 11:51 AM, Peter Blaha 
wrote:

> Nobody can help you with this information.
>
> You have to tell us exactly what you have done. List explicitly the
> commands you have used to get the DOS.
>
>
>
> Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout:
>
>> Dear all,
>> I am facing a problem in GGA+U calculation as I am using it for the
>> first time in w2k . The GGA+U DOS results are seems strange . The
>> results are quite different from the PWSCF DOS while the GGA results are
>> very similar in both PWSCF and W2K calculation. I am not  sure whether
>> I have done it correctly or not. Any help would be highly appreciated .
>> Here I am attaching the following files
>> case.inorb, case.indm,case.outputorbup,case.outputorbdn.
>>
>>
>>
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scholar
>> Indian Institute of Science Education and Research, Bhopal
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
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Re: [Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread Peter Blaha


Nobody can help you with this information.

You have to tell us exactly what you have done. List explicitly the 
commands you have used to get the DOS.



Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout:

Dear all,
I am facing a problem in GGA+U calculation as I am using it for the
first time in w2k . The GGA+U DOS results are seems strange . The
results are quite different from the PWSCF DOS while the GGA results are
very similar in both PWSCF and W2K calculation. I am not  sure whether
I have done it correctly or not. Any help would be highly appreciated .
Here I am attaching the following files
case.inorb, case.indm,case.outputorbup,case.outputorbdn.




Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research, Bhopal




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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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[Wien] Fwd: Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout

Dear all,
I am facing a problem in GGA+U calculation as I am using it for the first
time in w2k . The GGA+U DOS results are seems strange . The results are
quite different from the PWSCF DOS while the GGA results are very similar
in both PWSCF and W2K calculation. I am not  sure whether
I have done it correctly or not. Any help would be highly appreciated .
Here I am attaching the following files
case.inorb, case.indm,case.outputorbup,case.outputorbdn.




Kind Regards
Paresh Chandra Rout
Research Scholar
Indian Institute of Science Education and Research, Bhopal


Bi2FeIrO6_GGA_Cal.inorb
Description: Binary data


Bi2FeIrO6_GGA_Cal.outputorbup
Description: Binary data


Bi2FeIrO6_GGA_Cal.outputorbup
Description: Binary data


Bi2FeIrO6_GGA_Cal.indmc
Description: Binary data
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Re: [Wien] Reg: Errors in the installation of Critic2 program

2016-02-24 Thread Alberto Otero de la Roza

Hi Peram,

The WIEN2k mailing list is not the appropriate venue to discuss
compilation problems in critic2. Please, contact me using this e-mail
address.

Best,

Alberto

* Peram sreenivasa reddy  [2016-02-25 09:46:04 +0530]:
> Dear wien2k,
> 
> I facing some problem while the installation of criti2 program. I
> downloaded the program form
> 
> https://github.com/aoterodelaroza/critic2
> 
> At the time of installation i am facing error as given bellow. Any body
> have experience with these type of errors.
> 
> 
> ifort -DPACKAGE_NAME=\"critic2\" -DPACKAGE_TARNAME=\"critic2\"
> -DPACKAGE_VERSION=\"e7d44b3ee15876ac5dca5951c108a0689910200e\"
> -DPACKAGE_STRING=\"critic2\ e7d44b3ee15876ac5dca5951c108a0689910200e\"
> -DPACKAGE_BUGREPORT=\"albe...@fluor.quimica.uniovi.es,
> vic...@fluor.quimica.uniovi.es,an...@fluor.quimica.uniovi.es\"
> -DPACKAGE_URL=\"\" -DPACKAGE=\"critic2\"
> -DVERSION=\"e7d44b3ee15876ac5dca5951c108a0689910200e\" -I.
> -I../src/cubpack -DDATADIR='"/usr/local/share"'  -g -FR -openmp -c -o
> arithmetic.o arithmetic.F90
> arithmetic.F90(913): error #6460: This is not a field name that is defined
> in the encompassing structure.   [GET]
>   rval = vh%get(trim(word),rval)
> ^
> arithmetic.F90(913): error #6158: The structure-name is invalid or is
> missing.   [VH]
>   rval = vh%get(trim(word),rval)
> -^
> arithmetic.F90(1273): error #6460: This is not a field name that is defined
> in the encompassing structure.   [PUT]
> call vh%put(trim(ikey),ival)
> ^
> arithmetic.F90(1286): error #8321: An EXTERNAL procedure name must not
> appear as the right side expression in an assignment statement.   [ISKEY]
> isvariable = vh%iskey(trim(ikey))
> ^
> arithmetic.F90(1320): error #8321: An EXTERNAL procedure name must not
> appear as the right side expression in an assignment statement.   [KEYS]
> nkeys = vh%keys()
> ---^
> arithmetic.F90(1323): error #8321: An EXTERNAL procedure name must not
> appear as the right side expression in an assignment statement.   [GETKEY]
>key = vh%getkey(i)
> ^
> arithmetic.F90(1324): error #8321: An EXTERNAL procedure name must not
> appear as the right side expression in an assignment statement.   [TYPE]
>typ = vh%type(key)
> ^
> arithmetic.F90(1328): error #6284: There is no matching specific function
> for this generic function reference.   [STRING]
>   val = string(vh%get(key,idum))
> ^
> arithmetic.F90(1328): error #6054: A CHARACTER data type is required in
> this context.   [STRING]
>   val = string(vh%get(key,idum))
> ^
> arithmetic.F90(1331): error #6284: There is no matching specific function
> for this generic function reference.   [STRING]
>   val = string(vh%get(key,rdum),'G')
> ^
> arithmetic.F90(1331): error #6054: A CHARACTER data type is required in
> this context.   [STRING]
>   val = string(vh%get(key,rdum),'G')
> ^
> arithmetic.F90(1334): error #6284: There is no matching specific function
> for this generic function reference.   [STRING]
>   val = string(vh%get(key,ddum),'G')
> ^
> arithmetic.F90(1334): error #6054: A CHARACTER data type is required in
> this context.   [STRING]
>   val = string(vh%get(key,ddum),'G')
> ^
> arithmetic.F90(1337): error #6284: There is no matching specific function
> for this generic function reference.   [STRING]
>   val = string(vh%get(key,sdum))
> ^
> arithmetic.F90(1337): error #6054: A CHARACTER data type is required in
> this context.   [STRING]
>   val = string(vh%get(key,sdum))
> ^
> compilation aborted for arithmetic.F90 (code 1)
> make[2]: *** [arithmetic.o] Error 1
> make[2]: Leaving directory `/home/kanchana/soft/critic2-master/src'
> make[1]: *** [all-recursive] Error 1
> make[1]: Leaving directory `/home/kanchana/soft/critic2-master/src'
> make: *** [all-recursive] Error 1
> 
> 
> 
> Please help me.
> 
> 
> Thanking you ...
> 
> -- 
> *P.V.SREENIVASA REDDY*
> 
> *Research ScholarDepartment of Physics *
> *Indian Institute of Technology*
> *Hyderabad*

> ___
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[Wien] Reg: Errors in the installation of Critic2 program

2016-02-24 Thread Peram sreenivasa reddy

Dear wien2k,

I facing some problem while the installation of criti2 program. I
downloaded the program form

https://github.com/aoterodelaroza/critic2

At the time of installation i am facing error as given bellow. Any body
have experience with these type of errors.


ifort -DPACKAGE_NAME=\"critic2\" -DPACKAGE_TARNAME=\"critic2\"
-DPACKAGE_VERSION=\"e7d44b3ee15876ac5dca5951c108a0689910200e\"
-DPACKAGE_STRING=\"critic2\ e7d44b3ee15876ac5dca5951c108a0689910200e\"
-DPACKAGE_BUGREPORT=\"albe...@fluor.quimica.uniovi.es,
vic...@fluor.quimica.uniovi.es,an...@fluor.quimica.uniovi.es\"
-DPACKAGE_URL=\"\" -DPACKAGE=\"critic2\"
-DVERSION=\"e7d44b3ee15876ac5dca5951c108a0689910200e\" -I.
-I../src/cubpack -DDATADIR='"/usr/local/share"'  -g -FR -openmp -c -o
arithmetic.o arithmetic.F90
arithmetic.F90(913): error #6460: This is not a field name that is defined
in the encompassing structure.   [GET]
  rval = vh%get(trim(word),rval)
^
arithmetic.F90(913): error #6158: The structure-name is invalid or is
missing.   [VH]
  rval = vh%get(trim(word),rval)
-^
arithmetic.F90(1273): error #6460: This is not a field name that is defined
in the encompassing structure.   [PUT]
call vh%put(trim(ikey),ival)
^
arithmetic.F90(1286): error #8321: An EXTERNAL procedure name must not
appear as the right side expression in an assignment statement.   [ISKEY]
isvariable = vh%iskey(trim(ikey))
^
arithmetic.F90(1320): error #8321: An EXTERNAL procedure name must not
appear as the right side expression in an assignment statement.   [KEYS]
nkeys = vh%keys()
---^
arithmetic.F90(1323): error #8321: An EXTERNAL procedure name must not
appear as the right side expression in an assignment statement.   [GETKEY]
   key = vh%getkey(i)
^
arithmetic.F90(1324): error #8321: An EXTERNAL procedure name must not
appear as the right side expression in an assignment statement.   [TYPE]
   typ = vh%type(key)
^
arithmetic.F90(1328): error #6284: There is no matching specific function
for this generic function reference.   [STRING]
  val = string(vh%get(key,idum))
^
arithmetic.F90(1328): error #6054: A CHARACTER data type is required in
this context.   [STRING]
  val = string(vh%get(key,idum))
^
arithmetic.F90(1331): error #6284: There is no matching specific function
for this generic function reference.   [STRING]
  val = string(vh%get(key,rdum),'G')
^
arithmetic.F90(1331): error #6054: A CHARACTER data type is required in
this context.   [STRING]
  val = string(vh%get(key,rdum),'G')
^
arithmetic.F90(1334): error #6284: There is no matching specific function
for this generic function reference.   [STRING]
  val = string(vh%get(key,ddum),'G')
^
arithmetic.F90(1334): error #6054: A CHARACTER data type is required in
this context.   [STRING]
  val = string(vh%get(key,ddum),'G')
^
arithmetic.F90(1337): error #6284: There is no matching specific function
for this generic function reference.   [STRING]
  val = string(vh%get(key,sdum))
^
arithmetic.F90(1337): error #6054: A CHARACTER data type is required in
this context.   [STRING]
  val = string(vh%get(key,sdum))
^
compilation aborted for arithmetic.F90 (code 1)
make[2]: *** [arithmetic.o] Error 1
make[2]: Leaving directory `/home/kanchana/soft/critic2-master/src'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory `/home/kanchana/soft/critic2-master/src'
make: *** [all-recursive] Error 1



Please help me.


Thanking you ...

-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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Re: [Wien] Reg: Critic program

2016-02-24 Thread Peram sreenivasa reddy

Dear Victor,

Thank you very much for your replay.

I will try the new version as suggested by you. And get beck to you with
the results.

Thanking you ...


On Wed, Feb 24, 2016 at 9:09 PM, Víctor Luaña <
vic...@fluor.quimica.uniovi.es> wrote:

> On Wed, Feb 24, 2016 at 09:28:52AM +0530, Peram sreenivasa reddy wrote:
> > Dear Wien2k,
> >
> > I am working on a magnetic compound of X2YZ type. I am trying to find the
> > charge flow between the elements. From the previous mailing list i found
> > that *X aim *can be useful to find the Bader charge from case.outputaim
> > file. To get more information about the Bader analyses i am trying to run
> > the critic programme.
> >
> > I ran the test example of *fe-alpha *which is having magnetic case
> > calculations  but i am not able to plot the contours.In that test i have
> > different folders like *fe-alpha-auto,*  *fe-alpha-del2plot,
> > fe-alpha-fluxprint,  fe-alpha-integrals-bis, fe-alpha-basinplot,
> > fe-alpha-densiplot,  fe-alpha-integrals,  fe-alpha-line.*
> >
> > Here i am confusing which file i need to take to plot the charge flow.
> >
> > Please help me ...
>
> The critic code is  substituted by an improved and more flexible version:
> critic2. You can find the version in continuous development in
>
> 
>
> critic2 lets the user combine several types of data sources in more
> complex arithmetic entities. Please, take a look.
>
> Best regards,
>  Víctor Luaña
> ___
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>



-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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Re: [Wien] Regarding DFT+U Results

2016-02-24 Thread Paresh Chandra Rout

Yes, I intentionally put the U=0 to print the occupations .

On Wed, Feb 24, 2016 at 7:38 PM, Elias Assmann 
wrote:

> On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote:
> > I have done it correctly or not. Any help would be highly
> > appreciated . Here I am attaching the following files case.inorb,
> > case.indm,case.outputorbup,case.outputorbdn.
>
> You explicitly put a U of 0 on atoms 6 and 7.  Is that intentional?
>
> Other than that, it will take more of an expert than me to find
> something in these files …
>
>
> Elias
>
> --
> Elias Assmann
> Institute of Theoretical and Computational Physics
> TU Graz   ⟨https://itp.tugraz.at/⟩
>
>
> ___
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>
>
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Re: [Wien] Regarding DFT+U Results

2016-02-24 Thread Elias Assmann

On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote:
> I have done it correctly or not. Any help would be highly
> appreciated . Here I am attaching the following files case.inorb,
> case.indm,case.outputorbup,case.outputorbdn.

You explicitly put a U of 0 on atoms 6 and 7.  Is that intentional?

Other than that, it will take more of an expert than me to find
something in these files …


Elias

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz   ⟨https://itp.tugraz.at/⟩



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Re: [Wien] Fwd: Regarding DFT+U Results

Re: [Wien] Fwd: Regarding DFT+U Results

Re: [Wien] Fwd: Regarding DFT+U Results

[Wien] Fwd: Regarding DFT+U Results

Re: [Wien] Reg: Errors in the installation of Critic2 program

[Wien] Reg: Errors in the installation of Critic2 program

Re: [Wien] Reg: Critic program

Re: [Wien] Regarding DFT+U Results

Re: [Wien] Regarding DFT+U Results

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