Re: [Wien] local coordinate direction

[Peter Blaha]

This is most easily clarified when looking into case.scf.

Below is an example, similar to yours:

As you can read, the requirement for PG 2/m is to have a 2||z, but in 
the crystal this 2-axis is || to x. 	Thus the local coordinate system 
must be such, that the local z-axis points into the crystal x-direction 
(your d-z2 orbital points into "x").


 ATOM:   2
Cu operation #  1 1
Cu operation #  2 -1
Cu operation #  3 2 || x
Cu operation #  8 m n x
  pointgroup is 2/m (neg. iatnr!!)
  axes should be: 2 || z, m n z
  z-rotation vector:  1.  0.  0.
  y-rotation vector:  0.  1.  0.0
  WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX:   NEWOLD
   0.000 0.000 1.000  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


Am 26.04.2016 um 04:20 schrieb 徐远骥:

Dear everyone:
   I am doing the band structure with band character plotting. I
want plot the Mn atom's dz2 character. As we know, in wien2k the  atom's
  orbital are define in its local coordinate system.
   In the .struct file, the crystal is Orthorhombic with lattice
vector a,b,c and  the local matrix of Mn atom are (0 0 1, 1 0 0, 0 1 0).
   My question is the Mn dz2 orbital point to what direction(lattice
vector a or b?) in wien2k program?
   Best wishes!
   Y.J Xu





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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Boltztrap installtion

[Gavin Abo]

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11850.html

On 4/25/2016 10:41 PM, Rajneesh Chaurasiya wrote:

Dear Sir,

Please suggest me steps used to install a Boltztrap package...


Thank you..

--
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803

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[Wien] Boltztrap installtion

[Rajneesh Chaurasiya]

Dear Sir,

Please suggest me steps used to install a Boltztrap package...


Thank you..

-- 
Thanks & Regards
Rajneesh Chaurasiya
Junior Research Fellow
IIT,Jodhpur, India
Mob. No. +91-9584499697
  +91-7610950803
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Re: [Wien] need help

[Rishi Singh]

Thank u Dr Bhamu.

I want to know mostly about lower three points.

Kind regard

Dr rishi

On 4/25/16, Dr. K. C. Bhamu  wrote:
> Dear Rishi
>
> I dont know about below input but at the top:
> 0.38314  (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
> (unchanged)  120.0 (number of valence electrons from case.scf file)
>
> Sincerely
> Bhamu
>
>
> 
> Dr. K. C. Bhamu
> (UGC-Dr. D. S. Kothari Postdoc Fellow)
> Department of Physics
> Goa University, Goa-403 206
> India
> Mob. No.  +91-9975238952
>
> On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh 
> wrote:
>
>> Dear wien users
>>
>> I am interested to calculate the transport properties using BoltzTrap
>> via wien2k.
>> I installed Bolztrap successfully. When we run it in a folder we need
>> some values (given below) for a file named case.intrans which is
>> necessary. Plz help me by telling that from which files we Can find
>> these values. these values are mentioned in above file as
>> :
>> 0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
>> span around Fermilevel, number of electrons
>>
>>
>> 5 # lpfac, number of latt-points per k-point
>>
>>
>> .15   # (efcut) energy range of chemical potential
>>
>>
>> -1.   # energyrange of bands given individual DOS
>> output sig_xxx and dos_xxx (xxx is band number)
>>
>> I will be highly obliged and thanks in advance.
>>
>> Kind regard
>> Dr R P Singh
>> ___
>> 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
>>
>
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[Wien] local coordinate direction

[徐远骥]

Dear everyone:
  I am doing the band structure with band character plotting. I want plot 
the Mn atom's dz2 character. As we know, in wien2k the  atom's  orbital are 
define in its local coordinate system.
  In the .struct file, the crystal is Orthorhombic with lattice vector 
a,b,c and  the local matrix of Mn atom are (0 0 1, 1 0 0, 0 1 0).
  My question is the Mn dz2 orbital point to what direction(lattice vector 
a or b?) in wien2k program?
 
  Best wishes!
  Y.J Xu


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Re: [Wien] FW: Error in lapw1

[Gavin Abo]

I also saw no errors during the scf cycles (33 iterations) with your 
Er2Si3Fe14.struct using WIEN2k 14.2.  So one of WIEN2k 14.2 fixes or 
improvements [ http://www.wien2k.at/reg_user/updates/ ] likely removed 
the error that you are getting in version 13.1.


On 4/25/2016 6:46 AM, Tarek Hammad wrote:

Dear Prof. Lyudmila Dobysheva
Thanks a lot for your kind reply
Yes,the first structure file was the parent compound "without subistitution".
I used wien2k 13_1 and Linux ubuntu 14.04 as operating system.
In fact, the first file "with no subistitution" did not send error message
but that file for si suistitution gave me the error I mentioned in my previous 
message.
Herein, I attatch the two structure files and the cif file as well.Please, if 
you need more information tell me.
once again thanks a lot for your help.
Best regards

yours sincerely
Dr. Tarek Hammad
Faculty of science
Helwan University
Egypt.
  



> To: wien@zeus.theochem.tuwien.ac.at
> From: lyuk...@mail.ru
> Date: Mon, 25 Apr 2016 11:01:23 +0400
> Subject: Re: [Wien] FW: Error in lapw1
>
> 23.04.2016 04:07, Tarek Hammad wrote:
> > I am trying to perform spin polarized calculations for Er2Fe14Si3. I
> > first of all get the structure file of the parent compound namely "
> > Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50
> > k-points and RKMAX of 7.
> > However, I got this error:
> > " Error in LAPW1 'SELECT' - no energy limits found for atom 6 L=
> > 0 'SELECT' - E-bottom -0.10368 E-top -200.0 " !!.
>
> I have made one iteration without errors. Write us all information
> necessary to reproduce the error.
>
> Does the first structure without silicon pass well?
>
> An advice to all who want to be answered: when you send files better do
> it not in text of the letter: ATTACH them (struct files in particular).
>
> 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)
> lyuk...@gmail.com (home)
> Skype: lyuka17 (home), lyuka18 (office)
> http://ftiudm.ru/content/view/25/103/lang,english/
> --
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Re: [Wien] need help

[Dr. K. C. Bhamu]

Dear Rishi

I dont know about below input but at the top:
0.38314  (it if fermi energy from case.scf) 0.0005 (unchanged) 1.0
(unchanged)  120.0 (number of valence electrons from case.scf file)

Sincerely
Bhamu



Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Mon, Apr 25, 2016 at 11:49 PM, Rishi Singh 
wrote:

> Dear wien users
>
> I am interested to calculate the transport properties using BoltzTrap
> via wien2k.
> I installed Bolztrap successfully. When we run it in a folder we need
> some values (given below) for a file named case.intrans which is
> necessary. Plz help me by telling that from which files we Can find
> these values. these values are mentioned in above file as
> :
> 0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
> span around Fermilevel, number of electrons
>
>
> 5 # lpfac, number of latt-points per k-point
>
>
> .15   # (efcut) energy range of chemical potential
>
>
> -1.   # energyrange of bands given individual DOS
> output sig_xxx and dos_xxx (xxx is band number)
>
> I will be highly obliged and thanks in advance.
>
> Kind regard
> Dr R P Singh
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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[Wien] need help

[Rishi Singh]

Dear wien users

I am interested to calculate the transport properties using BoltzTrap
via wien2k.
I installed Bolztrap successfully. When we run it in a folder we need
some values (given below) for a file named case.intrans which is
necessary. Plz help me by telling that from which files we Can find
these values. these values are mentioned in above file as
:
0.38314 0.0005 1.0   120.0 # Fermilevel (Ry), energygrid, energy
span around Fermilevel, number of electrons


5 # lpfac, number of latt-points per k-point


.15   # (efcut) energy range of chemical potential


-1.   # energyrange of bands given individual DOS
output sig_xxx and dos_xxx (xxx is band number)

I will be highly obliged and thanks in advance.

Kind regard
Dr R P Singh
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Re: [Wien] initso_lapw after SCF with -in1new

[Peter Blaha]

Thank's for the report (-in1new is not really recommended in general 
anymore). I guess the fix is easy and the lines below should do it in 
make_inso_lapw.



# set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13`
  set numberL1 = `head -$lineint < $filein1 | tail -1`
  set numberL = $numberL1[2]



On 04/25/2016 05:21 PM, Ulrich Wedig wrote:

Dear colleagues,

I'm using WIEN2k 14.2.
After a SCF run with the -in1new switch, initso_lapw (make_inso_lapw)
doesn't interpret the case.in1 file correctly, due to the following reason:

write_in1_lapw, invoked with the -in1new switch, writes line 3 of
case.in1 free format.
E.g. in my case:

  .2370444277   4   0  global e-param with N other choices, napw

make_inso_lapw, called by initso_lapw, reads case.in1 in a formatted way
(line 86 in my version), if RLO should be added:

 set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13`
 @ lineint = $numberL + $lineint

With the example above, make_inso_lapw sets numberL = 77, i.e assumes 77
lines of exceptions in case.in1.

As a consequence, the script tries to read 77 lines, prints all lines
with l=1, prints '@: Expression Syntax.' and returns to initso_lapw,
continuing this script.
case.inso is not finalized beyond line 4.

As a workaround I truncated the Etrial values in case.in1 to get the
required format.

Best regards,
Ulrich  Wedig



--

  P.Blaha
--
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
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[Wien] initso_lapw after SCF with -in1new

[Ulrich Wedig]

Dear colleagues,

I'm using WIEN2k 14.2.
After a SCF run with the -in1new switch, initso_lapw (make_inso_lapw)
doesn't interpret the case.in1 file correctly, due to the following reason:

write_in1_lapw, invoked with the -in1new switch, writes line 3 of
case.in1 free format.
E.g. in my case:

 .2370444277   4   0  global e-param with N other choices, napw

make_inso_lapw, called by initso_lapw, reads case.in1 in a formatted way
(line 86 in my version), if RLO should be added:

set numberL = `head -$lineint < $filein1 | tail -1 |cut -c 11-13`
@ lineint = $numberL + $lineint

With the example above, make_inso_lapw sets numberL = 77, i.e assumes 77
lines of exceptions in case.in1.

As a consequence, the script tries to read 77 lines, prints all lines
with l=1, prints '@: Expression Syntax.' and returns to initso_lapw,
continuing this script.
case.inso is not finalized beyond line 4.

As a workaround I truncated the Etrial values in case.in1 to get the
required format.

Best regards,
Ulrich  Wedig

-- 
-
Dr. Ulrich Wedig  Tel. 0711/6891535
Max-Planck-Institut fuer Festkoerperforschung FAX  0711/6891502
Heisenbergstr. 1
70569 Stuttgart   u.we...@fkf.mpg.de
-

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Re: [Wien] FW: Error in lapw1

[Tarek Hammad]

Dear Prof. Lyudmila Dobysheva
Thanks a lot for your kind reply
Yes,the first structure file was the parent compound "without subistitution".
I used wien2k 13_1 and Linux ubuntu 14.04 as operating system.
In fact, the first file "with no subistitution" did not send error message 
but that file for si suistitution gave me the error I mentioned in my previous 
message.
Herein, I attatch the two structure files and the cif file as well.Please, if 
you need more information tell me.
once again thanks a lot for your help.
Best regards

yours sincerely
Dr. Tarek Hammad
Faculty of science
Helwan University
Egypt. 
 


> To: wien@zeus.theochem.tuwien.ac.at
> From: lyuk...@mail.ru
> Date: Mon, 25 Apr 2016 11:01:23 +0400
> Subject: Re: [Wien] FW: Error in lapw1
> 
> 23.04.2016 04:07, Tarek Hammad wrote:
> > I am trying to perform spin polarized calculations for Er2Fe14Si3. I
> > first of all get the structure file of the parent compound namely "
> > Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50
> > k-points and RKMAX of 7.
> > However, I got this error:
> >   " Error in LAPW1 'SELECT' - no energy limits found for atom   6  L=
> > 0  'SELECT' - E-bottom   -0.10368   E-top -200.0 " !!.
> 
> I have made one iteration without errors. Write us all information 
> necessary to reproduce the error.
> 
> Does the first structure without silicon pass well?
> 
> An advice to all who want to be answered: when you send files better do 
> it not in text of the letter: ATTACH them (struct files in particular).
> 
> 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)
>  lyuk...@gmail.com (home)
> Skype:  lyuka17 (home), lyuka18 (office)
> http://ftiudm.ru/content/view/25/103/lang,english/
> --
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Er2Fe17.struct
Description: Binary data


Er2Si3Fe14.struct
Description: Binary data


Er2Fe17.cif
Description: Binary data
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Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

[tran]

When I have a single unit (smallest with 4 atom) cell then I know for which
orbital I have to plot DOSS. But in case of very large system having more
than 20 atoms (these may be inequivalent) it is not possible to plot DOSS
for all atoms. So we need to identify the positions/number of atoms that
contributes in max to the material properties/calculation.
In my case I have 43 inequivalent atoms and now want to find for which atom
I should plot the DOSS. I have read somewhere that these atoms are mentions
in the last steps of case.outputnn file. In the present file that I sent you
I was looking in between the line number 7217 to 7244. But I am not finding
the number of atoms contributing into calculation as there must be a Mg
(doped atom) and I did not find there.
So please tell me from my case.outputnn (please correct it file is
different) and then suggest from that file that how to identify the number
of inequivalent atoms with position (like Al1 or Al2 or Cu 1 or Cu2 .)
participation in calculation in maximum.


You can have a clue by looking at the partial charges for atoms
1, 2, etc. (:QTL001, :QTL002, etc.) in case.scf. The ordering of
the atoms is in case.struct.
Usually, I plot the DOS by using my own script which reads the files
case.dos1ev, case.dos2ev, etc. such that I can easily manipulate the DOS
like adding together the DOS from the same kind of atoms.


2. In the present case the compound is semiconductor with band gap of around
1.98eV but, if I enlarge the band structure (*.bands.agr that I sent you) at
FER level I found that few bands are crossing the FER by an amount of 0.02.
Please see the band structure around Fermi level.
    Is, the crossing the Fermi level by bands with this less scale, this
sign of any error or we can neglect this?


This 0.02 eV is probably due to the fact that the fundamental band gap
is caught by your k-path for band structure plotting, but not by
the k-mesh used for the SCF calculation. Anyway, 0.02 eV is very small.___
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Re: [Wien] FW: Error in lapw1

[Lyudmila Dobysheva]

23.04.2016 04:07, Tarek Hammad wrote:

I am trying to perform spin polarized calculations for Er2Fe14Si3. I
first of all get the structure file of the parent compound namely "
Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50
k-points and RKMAX of 7.
However, I got this error:
  " Error in LAPW1 'SELECT' - no energy limits found for atom   6  L=
0  'SELECT' - E-bottom   -0.10368   E-top -200.0 " !!.


I have made one iteration without errors. Write us all information 
necessary to reproduce the error.


Does the first structure without silicon pass well?

An advice to all who want to be answered: when you send files better do 
it not in text of the letter: ATTACH them (struct files in particular).


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)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
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Re: [Wien] which file I can delete

[Dr. K. C. Bhamu]

Thank you all for nice explanation. I got the point.

Sincerely
Bhamu


On Mon, Apr 25, 2016 at 12:20 PM, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:

> Indeed I never use the scf file when I restart a calculation.
> Have a nice week
> Xavier
>
> Le 25/04/2016 08:38, Stefaan Cottenier a écrit :
>
>>
>> You must use the command

 restore_lapw -d directory

>>>
>>> Apparently, your computer works better than ours.  I also don't see the
>>> case.scf restored unless the script is modified:
>>>
>>
>> The philosophy of restore_lapw is to be able to start a new calculation
>> based on the starting point of a previously saved one. It is not meant to
>> restore a previous snapshot and continuing that very same scf-cycle
>> (although indeed the name might suggest so). That's why case.scf is not
>> restored.
>>
>> Best,
>> Stefaan
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>
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Re: [Wien] which file I can delete

[Stefaan Cottenier]

You must use the command

restore_lapw -d directory


Apparently, your computer works better than ours.  I also don't see the
case.scf restored unless the script is modified:


The philosophy of restore_lapw is to be able to start a new calculation 
based on the starting point of a previously saved one. It is not meant 
to restore a previous snapshot and continuing that very same scf-cycle 
(although indeed the name might suggest so). That's why case.scf is not 
restored.


Best,
Stefaan
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Re: [Wien] which file I can delete

[Gavin Abo]

You must use the command

restore_lapw -d directory


Apparently, your computer works better than ours.  I also don't see the 
case.scf restored unless the script is modified:


username@computername:~/wiendata/TiC$ cat $WIENROOT/VERSION
WIEN2k_14.2 (Release 15/10/2014)
username@computername:~/wiendata/TiC$ ls
TiC.struct
username@computername:~/wiendata/TiC$ init_lapw -b -numk 1000
...
username@computername:~/wiendata/TiC$ run_lapw
...
username@computername:~/wiendata/TiC$ ls TiC.scf
TiC.scf
username@computername:~/wiendata/TiC$ save_lapw -d TiCscf
...
username@computername:~/wiendata/TiC$ restore_lapw -d TiCscf
...
username@computername:~/wiendata/TiC$ ls TiC.scf
ls: cannot access TiC.scf: No such file or directory
username@computername:~/wiendata/TiC$ sed -n 118p $WIENROOT/restore_lapw 
| cut -c 236-261

 $savedir/$savefile.scf2*
username@computername:~/wiendata/TiC$ gedit $WIENROOT/restore_lapw
username@computername:~/wiendata/TiC$ sed -n 118p $WIENROOT/restore_lapw 
| cut -c 236-260

 $savedir/$savefile.scf*
username@computername:~/wiendata/TiC$ restore_lapw -d TiCscf
...
username@computername:~/wiendata/TiC$ ls TiC.scf
TiC.scf
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