[Wien] Magnetism of dilute alloys

[Bin Shao]

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get the magnetic property of Fe doped
Zn. I generate the structure of FeZn35 by using the lattice parameter of
pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe
atom. I use the exchange correlation of PBE-GGA and klist 11x11x11.

In the process, I don't adopt any new structures provided in the Wien script
*initialize calc.* and run the program by command line.

After the scf calculation, it comes to that the system is magnetic with
2.54149 bohr magnetic moment.

However, I did a calculation using another DFT software VASP with the same
lattice parameter, the same exchange correlation, except k-mesh. In the
VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is
nonmagnetism.

Although in the calculations I did before, the results of the two software
have something different within 0.1 bohr magnetic moment. The huge
difference of the above result puzzled me.

Any suggestion will be greatly appreciated! Thanks in advanced.

Best regards,


-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] Magnetism of dilute alloys

[Stefaan Cottenier]

Probably the magnetism got lost during your vasp calculation. Is it 
possible to do fixed-spin-moment calculations in vasp? If so, do the 
vasp calculation with a fixed moment of 2.5 mu_B, and use the result of 
the latter calculation as starting point of a regular vasp scf-cycle.

Another way to convince you about the feasibility of the magnetic result 
in wien2k, is to make a nonmagnetic calculation for this system by 
wien2k. Is the energie larger or smaller than the energy of the magnetic 
result? (once you have the magnetic and nonmagnetic energies with both 
codes, you can even compare the energy difference for the two codes).

Stefaan



Bin Shao wrote:
> Dear wien2k users,
> 
> I am running wien version 9.2 on a machine of type cluster with 
> operating system Centos 5.4, fortran compiler ifort and math libraries 
> intel mkl.
> 
> The purpose of my calculations in to get the magnetic property of Fe 
> doped Zn. I generate the structure of FeZn35 by using the lattice 
> parameter of pure Zn and making a supercell of 2x2x2, then substitutes a 
> Zn atom with Fe atom. I use the exchange correlation of PBE-GGA and 
> klist 11x11x11.
> 
> In the process, I don't adopt any new structures provided in the Wien 
> script _/initialize calc./_ and run the program by command line.
> 
> After the scf calculation, it comes to that the system is magnetic with 
> 2.54149 bohr magnetic moment.
> 
> However, I did a calculation using another DFT software VASP with the 
> same lattice parameter, the same exchange correlation, except k-mesh. In 
> the VASP, the k-mesh is 8x8x8. But the result of VASP shows the system 
> is nonmagnetism.
> 
> Although in the calculations I did before, the results of the two 
> software have something different within 0.1 bohr magnetic moment. The 
> huge difference of the above result puzzled me.
> 
> Any suggestion will be greatly appreciated! Thanks in advanced.
> 
> Best regards,
> 
> 
> -- 
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
> 
> 
> 
> 
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] blank struct file

[Peter Blaha]

I have no problems with your Mo3Sb7 struct file.

I'm using ifort 11.0 and can get local rotation matrices.

Everything runs as expected.

Check/reinstall your ifort installation. Make sure you are using the 
correct libraries,...

Am 13.05.2010 01:06, schrieb HK:
> Mohit,
>
> can't help you there, but I have exactly the same problem with a struct
> file (Mo3Sb7), which I used 2 years ago with the pre-compiled linux
> executables.
>
> Now with ifort/mkl, x symmetry (compiled fine thanks to Peter's and
> Gerhard's hints) does the same to me, to be precise, the "copy
> struct_st" option empties the struct file except for its first four
> lines. This doesn't happen all the time, for example the TiC example is
> ok. Kind of, because x symmetry can't "DETERMINE LOCAL ROTATION MATRIX",
> which it should for this NaCl structure.
>
> On the same machine, the version compiled with gfortran/goto runs fine.
> Including Mo3Sb7, TiC, and the local rotation matrices.
>
> If somebody wants to have a look, I am copying the files below.
>
> Holger
>
> [All with wien2k_9.2]
> I) TiC.outputs
> 1) ifort
> For Ti:
> pointgroup is m3m (pos. iatnr!!)
> axes should be: any
> z-rotation vector: 0. 0. 1.
> y-rotation vector: 0. 0. 0. 0
> WARNING !!! DET(CB)=0
> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
> For C:
> pointgroup is m3m (pos. iatnr!!)
> axes should be: any
> z-rotation vector: 0. 0. 1.
> y-rotation vector: 1. 0. 0. 0
> WARNING !!! DET(CB)=0
> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>
> 2) gfortran
> For Ti:
> pointgroup is m3m (pos. iatnr!!)
> axes should be: any
> z-rotation vector: 0. 0. 1.
> y-rotation vector: 0. 0. 0. 0 (same vectors as above)
> LOCAL ROT MATRIX: NEW OLD
> 1.000 0.000 0.000 1.000 0.000 0.000
> 0.000 1.000 0.000 0.000 1.000 0.000
> 0.000 0.000 1.000 0.000 0.000 1.000
> ** IATNR IN STRUCT_ST CHANGED TO A POSITIVE NUMBER **
>
> For C:
> pointgroup is m3m (pos. iatnr!!)
> axes should be: any
> z-rotation vector: 0. 0. 1.
> y-rotation vector: 0. 0. 0. 0 (different y vector)
> WARNING: LOCAL ROTATION MATRIX CHANGED
> LOCAL ROT MATRIX: NEW OLD
> 1.000 0.000 0.000 0.000 0.000 0.000
> 0.000 1.000 0.000 0.000 0.000 0.000
> 0.000 0.000 1.000 0.000 0.000 0.000
>
> II) Mo3Sb7.outputs
> 1) ifort
> pointgroup is 4mm (neg. iatnr!!)
> axes should be: 4 || z, m n y
> z-rotation vector: 1. 0. 0.
> y-rotation vector: 0. 1. 0. 2
> WARNING !!! DET(CB)=0
> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
> z-rotation vector: 1. 0. 0.
> y-rotation vector: 0. 1. 1. 2
> WARNING !!! DET(CB)=0
> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
> z-rotation vector: 1. 0. 0.
> y-rotation vector: 0. -1. 1. 2
> WARNING !!! DET(CB)=0
> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
> z-rotation vector: 1. 0. 0.
> y-rotation vector: 0. 0. 1. 2
> WARNING !!! DET(CB)=0
> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
> and end of file
> -> struct:
> Mo3Sb7
> B LATTICE,NONEQUIV.ATOMS: 3229_Im-3m
> MODE OF CALC=RELA unit=ang
> 18.063899 18.063899 18.063899 90.00 90.00 90.00
> (that's it)
>
> 2) gfortran
>
> pointgroup is 4mm (neg. iatnr!!)
> axes should be: 4 || z, m n y
> z-rotation vector: 1. 0. 0.
> y-rotation vector: 0. 1. 0. 2
> WARNING: LOCAL ROTATION MATRIX CHANGED
> LOCAL ROT MATRIX: NEW OLD
> 0.000 0.000 1.000 1.000 0.000 0.000
> 0.000 1.000 0.000 0.000 1.000 0.000
> -1.000 0.000 0.000 0.000 0.000 1.000
>
> -> struct:
>
> Mo3Sb7
> B LATTICE,NONEQUIV.ATOMS: 3229_Im-3m
> MODE OF CALC=RELA unit=ang
> 18.063899 18.063899 18.063899 90.00 90.00 90.00
> ATOM -1: X=0.3432 Y=0. Z=0.
> MULT= 6 ISPLIT=-2
> -1: X=0.6568 Y=0. Z=0.
> -1: X=0. Y=0.3432 Z=0.
> -1: X=0. Y=0.6568 Z=0.
> -1: X=0. Y=0. Z=0.3432
> -1: X=0. Y=0. Z=0.6568
> Mo1 NPT= 781 R0=0.0001 RMT= 2.5000 Z: 42.0
> LOCAL ROT MATRIX: 0.000 0.000 1.000
> 0.000 1.000 0.000
> -1.000 0.000 0.000
> ATOM -2: X=0.2500 Y=0. Z=0.5000
> MULT= 6 ISPLIT=-2
> -2: X=0.7500 Y=0. Z=0.5000
> -2: X=0. Y=0.2500 Z=0.5000
> -2: X=0. Y=0.7500 Z=0.5000
> -2: X=0.5000 Y=0. Z=0.2500
> -2: X=0.5000 Y=0. Z=0.7500
> Sb1 NPT= 781 R0=0.0001 RMT= 2.5000 Z: 51.0
> LOCAL ROT MATRIX: 0.000 0.000 1.000
> 0.7071068-0.7071068 0.000
> 0.7071068 0.7071068 0.000
> ATOM -3: X=0.1622 Y=0.1622 Z=0.1622
> MULT= 8 ISPLIT= 4
> -3: X=0.8378 Y=0.8378 Z=0.8378
> -3: X=0.8378 Y=

[Wien] QUICK START

[Peter Blaha]

The file TiC_3.vector indicates that you "clicked" (activated) at some 
point the "PARALELL" button.

Try the quickstart again in a fresh directory/project.

Am 13.05.2010 00:29, schrieb Maria Helena Braga:
> Dear Wien2k users,
> I'm a begginer and I was starting by trying to run the example in the
> quick start charpter 3 of the wien2k manual (I'm using the w2web interface).
> I got an error just by trying to run the example:
> 'INILPW' - can't open unit: 10
> 'INILPW' - filename: /TiC_3.vector
> 'INILPW' - status: unknown form: unformatted
> 'LAPW1' - INILPW aborted unsuccessfully.
> I think I've done everything as it was on the manual, but I do not know.
> I've tried to do it several times but I have always the same error message.
> Is it a problem with the installation?
> Thank you.
> Best regards,
> Helena Braga
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria

[Wien] Supercells with Different Charges of the Cation

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

If we make a regular structure file for AO2 and try to create a 3x3x3
supercell; how we can make some changes for the following case

1.  A has a variable valency keeping in mind that the supercell is
neutral. 
2.  If we consider a case where the structure is AO2+x, then can anybody
tell me as to how we change the supercell. How we can incorporate O2-
impurity in the supercell.  

 

Thanks 

Suddhasattwa Ghosh 

 

 

 

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[Wien] blank struct file

[ty...@barc.gov.in]

>I am using gfortran, and i do not have any problem for the same system
when i replace Bi atom by Sc, but as i replace O by He, i am facing the
problem.

Regards
Mohit

 I have no problems with your Mo3Sb7 struct file.
>
> I'm using ifort 11.0 and can get local rotation matrices.
>
> Everything runs as expected.
>
> Check/reinstall your ifort installation. Make sure you are using the
> correct libraries,...
>
> Am 13.05.2010 01:06, schrieb HK:
>> Mohit,
>>
>> can't help you there, but I have exactly the same problem with a struct
>> file (Mo3Sb7), which I used 2 years ago with the pre-compiled linux
>> executables.
>>
>> Now with ifort/mkl, x symmetry (compiled fine thanks to Peter's and
>> Gerhard's hints) does the same to me, to be precise, the "copy
>> struct_st" option empties the struct file except for its first four
>> lines. This doesn't happen all the time, for example the TiC example is
>> ok. Kind of, because x symmetry can't "DETERMINE LOCAL ROTATION MATRIX",
>> which it should for this NaCl structure.
>>
>> On the same machine, the version compiled with gfortran/goto runs fine.
>> Including Mo3Sb7, TiC, and the local rotation matrices.
>>
>> If somebody wants to have a look, I am copying the files below.
>>
>> Holger
>>
>> [All with wien2k_9.2]
>> I) TiC.outputs
>> 1) ifort
>> For Ti:
>> pointgroup is m3m (pos. iatnr!!)
>> axes should be: any
>> z-rotation vector: 0. 0. 1.
>> y-rotation vector: 0. 0. 0. 0
>> WARNING !!! DET(CB)=0
>> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>> For C:
>> pointgroup is m3m (pos. iatnr!!)
>> axes should be: any
>> z-rotation vector: 0. 0. 1.
>> y-rotation vector: 1. 0. 0. 0
>> WARNING !!! DET(CB)=0
>> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>>
>> 2) gfortran
>> For Ti:
>> pointgroup is m3m (pos. iatnr!!)
>> axes should be: any
>> z-rotation vector: 0. 0. 1.
>> y-rotation vector: 0. 0. 0. 0 (same vectors as above)
>> LOCAL ROT MATRIX: NEW OLD
>> 1.000 0.000 0.000 1.000 0.000 0.000
>> 0.000 1.000 0.000 0.000 1.000 0.000
>> 0.000 0.000 1.000 0.000 0.000 1.000
>> ** IATNR IN STRUCT_ST CHANGED TO A POSITIVE NUMBER **
>>
>> For C:
>> pointgroup is m3m (pos. iatnr!!)
>> axes should be: any
>> z-rotation vector: 0. 0. 1.
>> y-rotation vector: 0. 0. 0. 0 (different y vector)
>> WARNING: LOCAL ROTATION MATRIX CHANGED
>> LOCAL ROT MATRIX: NEW OLD
>> 1.000 0.000 0.000 0.000 0.000 0.000
>> 0.000 1.000 0.000 0.000 0.000 0.000
>> 0.000 0.000 1.000 0.000 0.000 0.000
>>
>> II) Mo3Sb7.outputs
>> 1) ifort
>> pointgroup is 4mm (neg. iatnr!!)
>> axes should be: 4 || z, m n y
>> z-rotation vector: 1. 0. 0.
>> y-rotation vector: 0. 1. 0. 2
>> WARNING !!! DET(CB)=0
>> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>> z-rotation vector: 1. 0. 0.
>> y-rotation vector: 0. 1. 1. 2
>> WARNING !!! DET(CB)=0
>> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>> z-rotation vector: 1. 0. 0.
>> y-rotation vector: 0. -1. 1. 2
>> WARNING !!! DET(CB)=0
>> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>> z-rotation vector: 1. 0. 0.
>> y-rotation vector: 0. 0. 1. 2
>> WARNING !!! DET(CB)=0
>> COULD NOT DETERMINE LOCAL ROTATION MATRIX!!!
>> and end of file
>> -> struct:
>> Mo3Sb7
>> B LATTICE,NONEQUIV.ATOMS: 3229_Im-3m
>> MODE OF CALC=RELA unit=ang
>> 18.063899 18.063899 18.063899 90.00 90.00 90.00
>> (that's it)
>>
>> 2) gfortran
>>
>> pointgroup is 4mm (neg. iatnr!!)
>> axes should be: 4 || z, m n y
>> z-rotation vector: 1. 0. 0.
>> y-rotation vector: 0. 1. 0. 2
>> WARNING: LOCAL ROTATION MATRIX CHANGED
>> LOCAL ROT MATRIX: NEW OLD
>> 0.000 0.000 1.000 1.000 0.000 0.000
>> 0.000 1.000 0.000 0.000 1.000 0.000
>> -1.000 0.000 0.000 0.000 0.000 1.000
>>
>> -> struct:
>>
>> Mo3Sb7
>> B LATTICE,NONEQUIV.ATOMS: 3229_Im-3m
>> MODE OF CALC=RELA unit=ang
>> 18.063899 18.063899 18.063899 90.00 90.00 90.00
>> ATOM -1: X=0.3432 Y=0. Z=0.
>> MULT= 6 ISPLIT=-2
>> -1: X=0.6568 Y=0. Z=0.
>> -1: X=0. Y=0.3432 Z=0.
>> -1: X=0. Y=0.6568 Z=0.
>> -1: X=0. Y=0. Z=0.3432
>> -1: X=0. Y=0. Z=0.6568
>> Mo1 NPT= 781 R0=0.0001 RMT= 2.5000 Z: 42.0
>> LOCAL ROT MATRIX: 0.000 0.000 1.000
>> 0.000 1.000 0.000
>> -1.000 0.000 0.000
>> ATOM -2: X=0.2500 Y=0. Z=0.5000
>> MULT= 6 ISPLIT=-2
>> -2: X=0.7500 Y=0. Z=0.5000
>> -2: X=0. Y=0.2500 Z=0.5000
>> -2: X=0. Y=0.7500 Z=0.5000
>> -2: X=0.5000 Y=0. Z=0.2500
>> -2: X=0.5000 Y=0. Z=0.

[Wien] blank struct file

[Peter Blaha]

>> I am using gfortran, and i do not have any problem for the same system
> when i replace Bi atom by Sc, but as i replace O by He, i am facing the
> problem.

Most likely because you are using an editor and replacing "O" by "He".
This is a fixed format file and you have to replace "O " by "He".

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria

[Wien] Supercells with Different Charges of the Cation

[swati chaudhury]

Hello
In all Wien calculations, atoms are treated as elctronically neutral. So no 
problem in?dealing with?variable charge.
best wishes.
swati 

--- On Fri, 14/5/10, Ghosh SUDDHASATTWA  wrote:


From: Ghosh SUDDHASATTWA 
Subject: [Wien] Supercells with Different Charges of the Cation
To: "'A Mailing list for WIEN2k users'" 
Date: Friday, 14 May, 2010, 12:43 PM








Dear Wien2k users, 
If we make a regular structure file for AO2 and try to create a 3x3x3 
supercell; how we can make some changes for the following case

A has a variable valency keeping in mind that the supercell is neutral. 
If we consider a case where the structure is AO2+x, then can anybody tell me as 
to how we change the supercell. How we can incorporate O2- impurity in the 
supercell. ?
?
Thanks 
Suddhasattwa Ghosh 
?
?
?
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[Wien] Supercells with Different Charges of the Cation

[Ghosh SUDDHASATTWA]

Thanks for the reply. A is A4+ and O is O2-. Now if in the supercell, I
change A to A1 and A2, then I make it inequivalent but not with different
valency. 

I want to study a case where A is in A4+ and A6+. 

Any suggestions would be of great help

 

Suddhasattwa Ghosh 

 

 

  _  

From: wien-boun...@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of swati
chaudhury
Sent: Friday, May 14, 2010 1:17 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Supercells with Different Charges of the Cation

 


Hello

In all Wien calculations, atoms are treated as elctronically neutral. So no
problem in dealing with variable charge.

best wishes.

swati 

--- On Fri, 14/5/10, Ghosh SUDDHASATTWA  wrote:


From: Ghosh SUDDHASATTWA 
Subject: [Wien] Supercells with Different Charges of the Cation
To: "'A Mailing list for WIEN2k users'" 
Date: Friday, 14 May, 2010, 12:43 PM

Dear Wien2k users, 

If we make a regular structure file for AO2 and try to create a 3x3x3
supercell; how we can make some changes for the following case

1.  A has a variable valency keeping in mind that the supercell is
neutral. 
2.  If we consider a case where the structure is AO2+x, then can anybody
tell me as to how we change the supercell. How we can incorporate O2-
impurity in the supercell.  

 

Thanks 

Suddhasattwa Ghosh 

 

 

 


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___
Wien mailing list
 
<http://in.mc12.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at
> Wien at zeus.theochem.tuwien.ac.at
 <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

 

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[Wien] Magnetism of dilute alloys

[Bin Shao]

Thank you for the reply. I'll try it.

And if the difference comes from the precision of Wien2K, e.g. the rkmax
should be set larger, now rkmax = 7.

On Fri, May 14, 2010 at 1:20 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:

>
> Probably the magnetism got lost during your vasp calculation. Is it
> possible to do fixed-spin-moment calculations in vasp? If so, do the vasp
> calculation with a fixed moment of 2.5 mu_B, and use the result of the
> latter calculation as starting point of a regular vasp scf-cycle.
>
> Another way to convince you about the feasibility of the magnetic result in
> wien2k, is to make a nonmagnetic calculation for this system by wien2k. Is
> the energie larger or smaller than the energy of the magnetic result? (once
> you have the magnetic and nonmagnetic energies with both codes, you can even
> compare the energy difference for the two codes).
>
> Stefaan
>
>
>
> Bin Shao wrote:
>
>> Dear wien2k users,
>>
>> I am running wien version 9.2 on a machine of type cluster with operating
>> system Centos 5.4, fortran compiler ifort and math libraries intel mkl.
>>
>> The purpose of my calculations in to get the magnetic property of Fe doped
>> Zn. I generate the structure of FeZn35 by using the lattice parameter of
>> pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe
>> atom. I use the exchange correlation of PBE-GGA and klist 11x11x11.
>>
>> In the process, I don't adopt any new structures provided in the Wien
>> script _/initialize calc./_ and run the program by command line.
>>
>> After the scf calculation, it comes to that the system is magnetic with
>> 2.54149 bohr magnetic moment.
>>
>> However, I did a calculation using another DFT software VASP with the same
>> lattice parameter, the same exchange correlation, except k-mesh. In the
>> VASP, the k-mesh is 8x8x8. But the result of VASP shows the system is
>> nonmagnetism.
>>
>> Although in the calculations I did before, the results of the two software
>> have something different within 0.1 bohr magnetic moment. The huge
>> difference of the above result puzzled me.
>>
>> Any suggestion will be greatly appreciated! Thanks in advanced.
>>
>> Best regards,
>>
>>
>> --
>> Bin Shao
>> College of Information Technical Science, Nankai University
>> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
>> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>>
>>
>> 
>>
>> ___
>> 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
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] LCAO vs. LAPW

[Lukasz Plucinski]

Dear WIEN2k Users and Experts,

Would it be possible to get some comment to my email from April 30 ? See 
below.

Regards,

Lukasz


Lukasz Plucinski wrote:
> Dear Wien2k users,
> (I am sending the same email with smaller attachment, because of the 
> 40kB attachment limit)
>
> I have calculated ferromagnetic FeRh according to the parameters from 
> Koenig et al. J. Phys. F 12, 1123 (1982). Its CsCl lattice, with 
> (0,0,0) and (a/2, a/2, a/2) positions with 2.985 A lattice constant. I 
> used all default WIEN2k settings.
>
> I obtained slightly different band positions, see attached figure. My 
> DOS is also slightly different than Koenig et al, and another LCAO 
> calculation of Moruzzi et al. PRB 46, 2864 (1992). Shape of the DOS 
> and even the y-scale [states/eV] values agree, but there are slight 
> shifts in energy, maybe up to 0.5 eV for some parts.
>
> Are differences of this order something expected between LMTO and LAPW ?
>
> I also noticed a recent paper on merging LAPW with LMTO subject: by 
> Kotani and Schlifgaarde http://prb.aps.org/abstract/PRB/v81/i12/e125117
>
> Regards,
>
> Lukasz
>
> 
>
>
> 
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   

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[Wien] LCAO vs. LAPW

[Peter Blaha]

The LMTO calculations use the ASA approximation (overlapping spheres, 
but no representation of wavefunctions in the interstital).

It was used a lot when computers were slow, but nowadays ASA-LMTO is not 
state of the art. (There are also some full-potential LMTO versions 
around nowadays, which should be ok).

Also the Moruzzi paper is NOT an LCAO calculation, but uses the ASW 
method, which is nearly identical to the ASA-LMTO method.

I'm not surprised that you see some differences.

Am 14.05.2010 11:04, schrieb Lukasz Plucinski:
> Dear WIEN2k Users and Experts,
>
> Would it be possible to get some comment to my email from April 30 ? See
> below.
>
> Regards,
>
> Lukasz
>
>
> Lukasz Plucinski wrote:
>> Dear Wien2k users,
>> (I am sending the same email with smaller attachment, because of the
>> 40kB attachment limit)
>>
>> I have calculated ferromagnetic FeRh according to the parameters from
>> Koenig et al. J. Phys. F 12, 1123 (1982). Its CsCl lattice, with
>> (0,0,0) and (a/2, a/2, a/2) positions with 2.985 A lattice constant. I
>> used all default WIEN2k settings.
>>
>> I obtained slightly different band positions, see attached figure. My
>> DOS is also slightly different than Koenig et al, and another LCAO
>> calculation of Moruzzi et al. PRB 46, 2864 (1992). Shape of the DOS
>> and even the y-scale [states/eV] values agree, but there are slight
>> shifts in energy, maybe up to 0.5 eV for some parts.
>>
>> Are differences of this order something expected between LMTO and LAPW ?
>>
>> I also noticed a recent paper on merging LAPW with LMTO subject: by
>> Kotani and Schlifgaarde http://prb.aps.org/abstract/PRB/v81/i12/e125117
>>
>> Regards,
>>
>> Lukasz
>>
>> 
>>
>>
>> 
>>
>> ___
>> 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
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria

[Wien] Supercells with Different Charges of the Cation

[swati chaudhury]

Hi,
I told you that i can't treat A as A4+ or A6+. You have to treat only as A. To 
treat A as A1 and A2, you have to create separate position for A1 and A1 in 
structure file.
best wishes.
swati

--- On Fri, 14/5/10, Ghosh SUDDHASATTWA  wrote:


From: Ghosh SUDDHASATTWA 
Subject: Re: [Wien] Supercells with Different Charges of the Cation
To: "'A Mailing list for WIEN2k users'" 
Date: Friday, 14 May, 2010, 1:32 PM








Thanks for the reply. A is A4+ and O is O2-. Now if in the supercell, I change 
A to A1 and A2, then I make it inequivalent but not with different valency. 
I want to study a case where A is in A4+ and A6+. 
Any suggestions would be of great help
?
Suddhasattwa Ghosh 
?
?



From: wien-bounces at zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of swati chaudhury
Sent: Friday, May 14, 2010 1:17 PM
To: A Mailing list for WIEN2k users
Subject: Re: [ Wien ] Supercells with Different Charges of the Cation
?





Hello

In all Wien calculations, atoms are treated as elctronically neutral. So no 
problem in?dealing with?variable charge.

best wishes.

swati 

--- On Fri, 14/5/10, Ghosh SUDDHASATTWA  wrote:


From: Ghosh SUDDHASATTWA 
Subject: [ Wien ] Supercells with Different Charges of the Cation
To: "'A Mailing list for WIEN2k users'" 
Date: Friday, 14 May, 2010, 12:43 PM


Dear Wien2k users, 
If we make a regular structure file for AO2 and try to create a 3x3x3 
supercell; how we can make some changes for the following case

A has a variable valency keeping in mind that the supercell is neutral. 
If we consider a case where the structure is AO2+x, then can anybody tell me as 
to how we change the supercell. How we can incorporate O2- impurity in the 
supercell. ?
?
Thanks 
Suddhasattwa Ghosh 
?
?
?

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[Wien] About mini_lapw

[swati chaudhury]

Hello,
?? If in regular scf force is less than 5, no need to run mini. If it is not, 
then run. From case_struct_lastmini, you will get optimized positions. See 
change in diff in position bet starting and last one may it it after 3rd or 4th 
place of decimal.
best wishes.
swati
--- On Sat, 15/5/10, Hui Wang  wrote:


From: Hui Wang 
Subject: [Wien] About mini_lapw
To: "wien2k_mailing_list" 
Date: Saturday, 15 May, 2010, 8:44 AM



Dear wien2k master:
??? I wanna use mini_lapw to optimize the internal position of atom in unit 
cell, my questions are as follows:
??? (1)run regular scf first , and rerun mini_lapw -p -I -j "runsp_lapw -I -fc 
1.0 -cc 0.001 -ec 0.0001 -i 200", but the :FGL*** and :FOR***
==
:FGL002:?? 2.ATOM?? -11.083898500?? -11.083898500 0.0 
partial forces
:FGL002:?? 2.ATOM?? -11.066220831?? -11.066220831 0.0 
partial forces
:FGL002:?? 2.ATOM?? -11.139406381?? -11.139406381 0.0 
partial forces
:FGL002:?? 2.ATOM?? -11.186428981?? -11.186428981 0.0 
partial forces
:FGL002:?? 2.ATOM?? -11.178297253?? -11.178297253 0.0 
partial forces
:FGL002:?? 2.ATOM 1.842720223 1.842720223 0.0 
total forces
-
:FOR002:?? 2.ATOM 16.284? 0.000? 0.000??? -16.284 
partial forces
:FOR002:?? 2.ATOM 16.131? 0.000? 0.000??? -16.131 
partial forces
:FOR002:?? 2.ATOM 15.675? 0.000? 0.000??? -15.675 
partial forces
:FOR002:?? 2.ATOM 15.650? 0.000? 0.000??? -15.650 
partial forces
:FOR002:?? 2.ATOM 15.753? 0.000? 0.000??? -15.753 
partial forces
:FOR002:?? 2.ATOM 15.820? 0.000? 0.000??? -15.820 
partial forces
:FOR002:?? 2.ATOM 15.809? 0.000? 0.000??? -15.809 
partial forces
:FOR002:?? 2.ATOM? 2.606? 0.000? 0.000? 2.606 
total forces
=
it seems that just one step the force meet the criterium, but i set -fc 1.0 , 
how can it stop since the force still bigger than 1.
? (2)After the mini process, and assume it meet the criterium, where can I 
get the new struct ? ( I check the .struct, it is not updated)
? Thanks:)
?
Hui




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