Re: [Wien] vacancy

[Viktor Zano]

Dear Peter
Of course I repeated that calculation few times, every time with a new
session name  and new directory
Still without success.
The reason I didn't want to use that higher symmetry was to do relaxation
of the atoms (and vacancy) without enforcing symmetry considerations.
Best regards, Victor



2016-11-10 16:12 GMT+02:00 Peter Blaha :

> a) You must not ignore warnings of nn (and of sgroup).
>
> b) If you do and continue the initialization until it stops, it has
> created a wrong   case.inst   file, and thus this file must be removed
> again before you make a new trial (or make a new directory and copy just
> the case.struct file. So this explains the first two problems you report.
>
> c) I do not understand what you did to obtain multiple vacancies.
>
> I'm trying to introduce a vacancy into a tetragonal lattice (U4Al7Si5;
>> original space group : /I4///mmm)/ with 64 atoms.
>>
>> I did it manually putting only 63 atoms in a P1 space group
>>
>> when I used 'nn' it gave mean error:
>>
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>
>> First I didn't change it (and also didn't change space group into higher
>> symmetry, as I planned to relax the atoms) and got an stop 'error ':
>>
>> error: command /home/refelov/WIEN2k_13/lapw1c lapw1.def failed
>>
>> with lots of raws:
>>
>> _nb in zhcgst.F 640 128
>>
>>
>> I have to mention that I used "complex calculation (no inversion)"
>>
>>
>>
>> The next time I used the suggested file made by nn: case.struc_nn as the
>> case.struc
>>
>> Now I had 63 atoms in 23 wykocf positions in primitive space group (P).
>>
>> sgroup found: 99 (P 4 m m).
>>
>> I didn't change the space group and got “lstart lstart.def failed”
>>
>>
>> also:
>>
>> error: U4Al7Si5_Si_vacancy5.inst not consistent with Z
>> edit U4Al7Si5_Si_vacancy5.inst and rerun lstart afterwards or change Z
>> in StructGen!
>>
>>
>> Now I went back and agreed to change the space groupand I saw that
>> more atoms are missing (I only wanted to 1 vacancy!)
>>
>> Any idea how to proceed?
>>
>> Victor
>>
>>
>>
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>> e...@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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[Wien] vacancy

[Viktor Zano]

Dear Wien2k users

I'm using Wien2k code and I have some questions

I'm trying to introduce a vacancy into a tetragonal lattice (U4Al7Si5;
original space group : *I4*/*mmm)* with 64 atoms.

I did it manually putting only 63 atoms in a P1 space group

when I used 'nn' it gave mean error:

WARNING: Mult not equal. PLEASE CHECK outputnn-file

First I didn't change it (and also didn't change space group into higher
symmetry, as I planned to relax the atoms) and got an stop 'error ':

error: command /home/refelov/WIEN2k_13/lapw1c lapw1.def failed

with lots of raws:

_nb in zhcgst.F 640 128


I have to mention that I used "complex calculation (no inversion)"



The next time I used the suggested file made by nn: case.struc_nn as the
case.struc

Now I had 63 atoms in 23 wykocf positions in primitive space group (P).

sgroup found: 99 (P 4 m m).

I didn't change the space group and got “lstart lstart.def failed”


also:

error: U4Al7Si5_Si_vacancy5.inst not consistent with Z
edit U4Al7Si5_Si_vacancy5.inst and rerun lstart afterwards or change Z in
StructGen!


Now I went back and agreed to change the space groupand I saw that more
atoms are missing (I only wanted to 1 vacancy!)

Any idea how to proceed?

Victor
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[Wien] f orbitals

[Viktor Zano]

Dear Gavin
I wouldn't know!
Dr. Peter didn't bother to give me a full answer- just to use the UG.
Still waiting for your HELP!
YOU DID YOUR BEST; also the problem that I had was indeed conected to the
browser, as you suspected
Victor

2012/9/19 Gavin Abo gsabo at crimson.ua.edu

  In Wien2k 12.1, $WIENROOT/SRC_qtl/ltext.f contains the following line:

 txt(3,2)=' f,x3-3xy2,y3-3yx2,z(x2-y2),xyz,xz2,yz2,z3, real basis '

 Is this the general set for f-orbitals, it looks like it?

 ltext.f seems to be unused code.  Instead, $WIENROOT/SRC_qtl/qtltext.f is
 used, which contains:

 txt(3,2)='f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2), real basis '
 ...
 txf(1)=' A2=xyz  x(T1)=x(x2-3r2/5)  y(T1)=y(y2-3r2/5)  z(T1)=z(z2-3r2/5) '
 txf(2)=' ksi(T2)=x(y2-z2)   eta(T2)=y(z2-y2)   zeta(T2)=z(x2-y2)'

 This should be used for l=3 and qsplit=2.  In
 $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf,
 it mentions octahedral potential.  Would it be proper terminology to
 call this the octahedral set
 for f-orbitals that the program outputs?

 Does this mean that the Wien2k code currently does not output the cubic
 set?

 The following site has equations (cubic  general set) for the 5f orbitals
 that might be of interest:

 http://winter.group.shef.ac.uk/orbitron/AOs/5f/equations.html

 Sorry for giving more questions than answers.  The topic is currently
 beyond by current understanding,
 but hopefully it will provide some insight.


 On 9/18/2012 11:44 AM, Viktor Zano wrote:

 Hi
 As I said, I used  the program QTL (and not lapw2 -qtl)
 The automatic  ISPLIT was -2.
 Sorry, I read the manual and I couldn't find it. I spent few weeks and
 still don't have a clue!
 So again I ask your help

 2012/9/17 Peter Blaha pblaha at theochem.tuwien.ac.at

 Don't play with ISPLIT. Leave it as set during initialization.

 You should use the program QTL (and not lapw2 -qtl) and its input file
 case.inq

 Read the UG.

 Am 16.09.2012 13:34, schrieb Viktor Zano:

  Dear Wien2k users
 I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of
 them: 5fy^3, 5fz^3, 5fx^3, 5fx(z^2-y^2), 5fy(z^2-x^2), 5fz(x^2-y^2), 5fxyz).
 Attached the struc file (UAl3_new4.struc).
 The QTL calculates special partial charge, and through it a proper
 input file (*.int).
 I couldn't find how to do it using qtl. Both Wien2k manual and other
 users didn't help.
 I used different QSPLIT, which didn't help.
 qsplit=-2
 ATOM  U: 1  tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2,
 ATOM  Al: 2  tot,s,p,pxy,pz,

 qsplit=-1
 ATOM  U: 1  tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
 d,d3/2(-3/2),,,d3/2(3/2),(d5/2)(-5/2),d5/2(5/2),f,f5/2(-5/2),f5/2(5/2),f7/2(-7/2),,,f7/2(7/2),
 ATOM  Al: 2  tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),

 qsplit=0
 ATOM  U: 1  tot,s,p,p1/2,p3/2,d,d3/2,d5/2,f,f5/2,f7/2,
 ATOM  Al: 2  tot,s,p,p1/2,p3/2

 qsplit=1
 ATOM  U: 1
  
 tot,s,p,(1;-1),(1;0),(1;1),d,(2;-2),(2;-1),(2;0),(2;1),(2;2),f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3),
 ATOM  Al: 2  tot,s,p,(1;-1),(1;0),(1;1),

 qsplit=2
 ATOM  U: 1
  
 tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2),
 ATOM  Al: 2  tot,s,p,px,py,pz,

 qsplit=3
 ATOM  U: 1
  
 tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,A2,[x(T1)+y(T1)],z(T1),[ksi(T2)+eta(T2)],zeta(T2),
 ATOM  Al: 2  tot,s,p,pxy,pz,

 qsplit=4
 ATOM  U: 1
  
 tot,s,p,pxy,pz,d,dz2,d[(x2-y2)+xy],d[yz+xz],f,A2+zeta(T2),x(T1)+ksi(T2),y(T1)+eta(T2),z(T1),
 ATOM  Al: 2  tot,s,p,pxy,pz,

 qsplit=5
 ATOM  U: 1  tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2,
 ATOM  Al: 2  tot,s,p,

 qsplit=88
 ATOM  U: 1  tot,s,p,d,f,xdos(i,i),i=1,lxdos2)
 ATOM  Al: 2  tot,s,p,d,f,xdos(i,i),i=1,lxdos2)

 qsplit=99
 ATOM  U: 1  tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)
 ATOM  Al: 2  tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)

 Please help, Victor



 --
 -
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
 -



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[Wien] f orbitals

[Viktor Zano]

Hi
As I said, I used  the program QTL (and not lapw2 -qtl)
The automatic  ISPLIT was -2.
Sorry, I read the manual and I couldn't find it. I spent few weeks and
still don't have a clue!
So again I ask your help

2012/9/17 Peter Blaha pblaha at theochem.tuwien.ac.at

 Don't play with ISPLIT. Leave it as set during initialization.

 You should use the program QTL (and not lapw2 -qtl) and its input file
 case.inq

 Read the UG.

 Am 16.09.2012 13:34, schrieb Viktor Zano:

 Dear Wien2k users
 I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of
 them: 5fy^3, 5fz^3, 5fx^3, 5fx(z^2-y^2), 5fy(z^2-x^2), 5fz(x^2-y^2), 5fxyz).
 Attached the struc file (UAl3_new4.struc).
 The QTL calculates special partial charge, and through it a proper
 input file (*.int).
 I couldn't find how to do it using qtl. Both Wien2k manual and other
 users didn't help.
 I used different QSPLIT, which didn't help.
 qsplit=-2
 ATOM  U: 1  tot,s,p,d,d-eg,d-t2g,f,A2,T1,**T2,
 ATOM  Al: 2  tot,s,p,pxy,pz,

 qsplit=-1
 ATOM  U: 1  tot,s,p,p1/2(-1/2),p1/2(1/2),**p3/2(-3/2),,,p3/2(3/2),
 d,d3/2(-3/2),,,d3/2(3/2),(d5/**2)(-5/2),d5/2(5/2),f,f5/2(**
 -5/2),f5/2(5/2),f7/2(-7/2)**,,,f7/2(7/2),
 ATOM  Al: 2  tot,s,p,p1/2(-1/2),p1/2(1/2),**p3/2(-3/2),,,p3/2(3/2),

 qsplit=0
 ATOM  U: 1  tot,s,p,p1/2,p3/2,d,d3/2,d5/2,**f,f5/2,f7/2,
 ATOM  Al: 2  tot,s,p,p1/2,p3/2

 qsplit=1
 ATOM  U: 1  tot,s,p,(1;-1),(1;0),(1;1),d,(**
 2;-2),(2;-1),(2;0),(2;1),(2;2)**,f,(3;-3),(3;-2),(3;-1),(3;0),**
 (3;1),(3;2),(3;3),
 ATOM  Al: 2  tot,s,p,(1;-1),(1;0),(1;1),

 qsplit=2
 ATOM  U: 1  tot,s,p,px,py,pz,d,dz2,d(x2-**y2),dxy,dxz,dyz,f,A2,x(T1),y(**
 T1),z(T1),ksi(T2),eta(T2),**zeta(T2),
 ATOM  Al: 2  tot,s,p,px,py,pz,

 qsplit=3
 ATOM  U: 1  tot,s,p,pxy,pz,d,dz2,d(x2-y2),**
 d(yz+xz),dxy,f,A2,[x(T1)+y(T1)**],z(T1),[ksi(T2)+eta(T2)],**zeta(T2),
 ATOM  Al: 2  tot,s,p,pxy,pz,

 qsplit=4
 ATOM  U: 1  tot,s,p,pxy,pz,d,dz2,d[(x2-y2)**
 +xy],d[yz+xz],f,A2+zeta(T2),x(**T1)+ksi(T2),y(T1)+eta(T2),z(**T1),
 ATOM  Al: 2  tot,s,p,pxy,pz,

 qsplit=5
 ATOM  U: 1  tot,s,p,d,d-eg,d-t2g,f,A2,T1,**T2,
 ATOM  Al: 2  tot,s,p,

 qsplit=88
 ATOM  U: 1  tot,s,p,d,f,xdos(i,i),i=1,**lxdos2)
 ATOM  Al: 2  tot,s,p,d,f,xdos(i,i),i=1,**lxdos2)

 qsplit=99
 ATOM  U: 1  tot,s,p,d,f,xdos(i,j),j=1,i),**i=1,lxdos2)
 ATOM  Al: 2  tot,s,p,d,f,xdos(i,j),j=1,i),**i=1,lxdos2)

 Please help, Victor



 __**_
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 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 --
 --**---
 Peter Blaha
 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
 --**---
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[Wien] f orbitals

[Viktor Zano]

Dear Wien2k users
I'm trying to find the DOS of the 5f orbitals for cubic set (whole 7 of
them: 5fy^3, 5fz^3, 5fx^3, 5fx(z^2-y^2), 5fy(z^2-x^2), 5fz(x^2-y^2), 5fxyz).
Attached the struc file (UAl3_new4.struc).
The QTL calculates special partial charge, and through it a proper input
file (*.int).
I couldn't find how to do it using qtl. Both Wien2k manual and other users
didn't help.
I used different QSPLIT, which didn't help.
qsplit=-2
ATOM  U: 1  tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2,


ATOM  Al: 2  tot,s,p,pxy,pz,

qsplit=-1
ATOM  U: 1  tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
d,d3/2(-3/2),,,d3/2(3/2),(d5/2)(-5/2),d5/2(5/2),f,f5/2(-5/2),f5/2(5/2),f7/2(-7/2),,,f7/2(7/2),

ATOM  Al: 2  tot,s,p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),

qsplit=0
ATOM  U: 1  tot,s,p,p1/2,p3/2,d,d3/2,d5/2,f,f5/2,f7/2,


ATOM  Al: 2  tot,s,p,p1/2,p3/2

qsplit=1
ATOM  U: 1
 
tot,s,p,(1;-1),(1;0),(1;1),d,(2;-2),(2;-1),(2;0),(2;1),(2;2),f,(3;-3),(3;-2),(3;-1),(3;0),(3;1),(3;2),(3;3),

ATOM  Al: 2  tot,s,p,(1;-1),(1;0),(1;1),

qsplit=2
ATOM  U: 1
 
tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz,f,A2,x(T1),y(T1),z(T1),ksi(T2),eta(T2),zeta(T2),

ATOM  Al: 2  tot,s,p,px,py,pz,

qsplit=3
ATOM  U: 1
 
tot,s,p,pxy,pz,d,dz2,d(x2-y2),d(yz+xz),dxy,f,A2,[x(T1)+y(T1)],z(T1),[ksi(T2)+eta(T2)],zeta(T2),

ATOM  Al: 2  tot,s,p,pxy,pz,

qsplit=4
ATOM  U: 1
 
tot,s,p,pxy,pz,d,dz2,d[(x2-y2)+xy],d[yz+xz],f,A2+zeta(T2),x(T1)+ksi(T2),y(T1)+eta(T2),z(T1),

ATOM  Al: 2  tot,s,p,pxy,pz,

qsplit=5
ATOM  U: 1  tot,s,p,d,d-eg,d-t2g,f,A2,T1,T2,


ATOM  Al: 2  tot,s,p,

qsplit=88
ATOM  U: 1  tot,s,p,d,f,xdos(i,i),i=1,lxdos2)


ATOM  Al: 2  tot,s,p,d,f,xdos(i,i),i=1,lxdos2)

qsplit=99
ATOM  U: 1  tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)


ATOM  Al: 2  tot,s,p,d,f,xdos(i,j),j=1,i),i=1,lxdos2)

Please help, Victor
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[Wien] configure input file for TETRA

[Viktor Zano]

*Although is sounds very reasonball, I tried with another browser (Chrome)
and still have that problem!!!*
*I didn't a real full answer, this is from the manual:*

*case.qtl Contains eigenvalues and corresponding partial charges (bandwise)
in a form suitable for tetra and band structure plots with ?band
character?. The decomposition of these charges is controlled by ISPLIT in
case.struct.*

* *

*isplit this is just an output-option and is used to specify the
decomposition of the lm-like charges into irreducible representations,
useful for interpretation in*

*case.qtl). This parameter is automatically set by symmetry:*

*0 no split of l-like charge*

*1 p-z, (p-x, p-y) e.g.:hcp*

*2 e-g, t-2g of d-electrons e.g.:cubic*

*3 d-z2, (d-xy,d-x2y2), (d-xz,dyz) e.g.:hcp*

*4 combining option 1 and 3 e.g.:hcp*

*5 all d symmetries separate*

*6 all p symmetries separate*

*8 combining option 5 and 6*

*-2 d-z2, d-x2y2, d-xy, (d-xz,d-yz)*

*88 split lm like charges (for telnes)*

*99 calculate cross-terms (for telnes)*
*
*
*Which isplit do I use?*
*Thanks*

2012/8/13 Gavin Abo gsabo at crimson.ua.edu

 Maybe you need to apply the patch to Wien2k 10.1:
 http://zeus.theochem.tuwien.**ac.at/pipermail/wien/2012-**
 April/016673.htmlhttp://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016673.html



 Am 12.08.2012 21:16, schrieb Viktor Zano:

 Dear Wien2k users
 I'm using Wien2k_10.1.
 I trying to re-calculate DOS for a structure and it seems that the
 configure *.int button doesn't work, meaning that I can't have a command
 line to choose the right
 DOS-cases (orbitals). In fact I got a message configure_int needs
 input.
 I tried to recalculate DOS of other structures and of a simple structure
 (TiC) and got the same note.
 Of course I can edit it manually (which works fine), but I do not know
 all the codes (for example 1 1 stand for 1st atom   S orbital).
 Where can I get a full list
 of the orbitals (I mainly look for different f orbitals in cubic system).
 How can I fix that  configure *.int button ?
 Thanks


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[Wien] configure input file for TETRA

[Viktor Zano]

There are Seven *f* orbitals ,

I couldn't find them in the possible values of ISPLIT set in case.struct

Victor




2012/8/13 Peter Blaha pblaha at theochem.tuwien.ac.at

 Instead of writing 5 times to the mailing list (over the weekend) you
 should read the UG and
 calculate the DOS using the w2web interface:

 check 3.11.2 !!!

 Check 8.1.3:

 jcol specifies the column to be used in the respective QTL-file. 1 means
 total,
 2 . . . s, 3 . . . p, . . . The further assignment depends on the value of
 ISPLIT
 set in case.struct (see sec. 4.3); the respective description can be
 found in the header of case.qtl.

 This header of case.qtl is listed in the w2web interface when editing
 case.int.
 All you have to to is count properly.



 Am 12.08.2012 21:16, schrieb Viktor Zano:

 Dear Wien2k users
 I'm using Wien2k_10.1.
 I trying to re-calculate DOS for a structure and it seems that the
 configure *.int button doesn't work, meaning that I can't have a command
 line to choose the right
 DOS-cases (orbitals). In fact I got a message configure_int needs input.
 I tried to recalculate DOS of other structures and of a simple structure
 (TiC) and got the same note.
 Of course I can edit it manually (which works fine), but I do not know
 all the codes (for example 1 1 stand for 1st atom   S orbital).
 Where can I get a full list
 of the orbitals (I mainly look for different f orbitals in cubic system).
 How can I fix that  configure *.int button ?
 Thanks


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 --
 --**---
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 Inst. Materials Chemistry, TU Vienna
 Getreidemarkt 9, A-1060 Vienna, Austria
 Tel: +43-1-5880115671
 Fax: +43-1-5880115698
 email: pblaha at theochem.tuwien.ac.at
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[Wien] configure input file for TETRA

[Viktor Zano]

Dear Wien2k users
I'm using Wien2k_10.1.
I trying to re-calculate DOS for a structure and it seems that the
configure *.int button doesn't work, meaning that I can't have a command
line to choose the right DOS-cases (orbitals). In fact I got a message
configure_int needs input.
I tried to recalculate DOS of other structures and of a simple structure
(TiC) and got the same note.
Of course I can edit it manually (which works fine), but I do not know all
the codes (for example 1 1 stand for 1st atom   S orbital). Where
can I get a full list of the orbitals (I mainly look for different f
orbitals in cubic system).
How can I fix that  configure *.int button ?
Thanks
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[Wien] SP calculations for paramegnets?

[Viktor Zano]

Dear wien2k users
I'm doing DFT?calculations for phases from U-Fe-X (X is a p atom) systems.
Usually I do non-spin-polarisation and later spin-polarization (SP) 
calculation. Usually I interested?in crystallography aspects (optimum volume 
and atomic positions).
Since it is time consuming, I rarely do spin-orbit coupling.
I got the impression that while going through these steps the energy gets 
lower: as I see it, in simple words, spin-orbit (SO) coupling?gives the lowest 
energy?probably due to more degrees?of freedom (and relatavisticly), second one 
is SP, and the last on-SP.?
Is it always true or its connected to the phase?
The specific phase that was explored was reported elseware as weak 
parameagnetic?with temperature independent. SP?calculations gave me more 
realistic volume than non-SP. Is it a coincidence??
Thanks again. Would like to have any response on that!!!




Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] Volume optimizer for orthorhombic structre

[Viktor Zano]

Hi, prof. Marks
I use  iterative diagonalization as a stranrd. And indeed it shortens the time 
(24 hr perpoint is with  iterative diagonalization) 
Thanks. Victor

- Original Message -
From: Laurence Marks l-ma...@northwestern.edu
Date: Thursday, November 10, 2011 1:06
Subject: Re: [Wien] Volume optimizer for orthorhombic structre
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 2011/11/9 Viktor Zano zanov at bgu.ac.il:
  Dear Wien2k users
  I have to do a volume optimizer for orthorhombic structure, 
 without keeping
  the ratio a/b/c constant, so this is 3D problem.
  It is a large cell with heavy atoms,so each point takes more 
 than 24 hours.
  I can do it either manualy or automaticaly.
  Does anyone have a good idea how to save calculations time?
 
 Use iterative diagonalization.
 
  Your help is needed!
  Thanks, Victor
 
  
  Victor Y. Zenou
  PhD student
  Department of Materials Engineering
  BGU?
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 
 
 
 
 -- 
 Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu 1-847-491-3996
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 


Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] Volume optimizer for orthorhombic structre

[Viktor Zano]

Dear Wien2k users
I have to do a volume optimizer?for orthorhombic structure, without keeping the 
ratio a/b/c constant, so this is 3D problem.
It is a large cell with heavy atoms,so each point takes more than 24 hours.
I can do it either manualy or automaticaly.
Does anyone have a good idea how to save calculations time?
Your help is needed!
Thanks, Victor


Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] bug in DOS input file?

[Viktor Zano]

Dear WIEN2K users
I'm trying to make Density of states plot.
After I ?configure the input-file for TETRA (case.int), excut it, usually 
editing that case.int file doesn't give me the states that I configure. I think 
that this is a long time bug.
Does anyone know how to deal with it?
For instance:?
After configuring total ?2 tot,d,d-eg,d-t2g?3 tot,d,d-eg,d-t2g (without 
blanks in strings) I get the case.int:
Title
?-0.50 0.002 1.500 0.003 ?# EMIN, DE, EMAX, Gauss-broadening(;de)
? ? 1 ? ?N ? 0.000 ? ? ? ?# NUMBER OF DOS-CASES specified below, G/L/B 
broadening (Ry)
? ? 0 ? ?1 ? total ? ? ? ?# atom, case=column in qtl-header, label
? ? 1 ? ?1 ? Atom1 tot ?
? ? 1 ? ?2 ? Atom1 s
? ? 1 ? ?3 ? Atom1 p
? ? 2 ? ?1 ? Atom2 tot ?

or something more complicated (composed with 2 parts)
Title
?-0.50 0.002 1.500 0.003 ?# EMIN, DE, EMAX, Gauss-broadening(de)
? ? 1 ? ?N ? 0.000 ? ? ? ?# NUMBER OF DOS-CASES specified below, G/L/B 
broadening (Ry)
? ? 0 ? ?1 ? total ? ? ? ?# atom, case=column in qtl-header, label
? ? 1 ? ?1 ? Atom1 tot ?
? ? 1 ? ?2 ? Atom1 s
? ? 1 ? ?3 ? Atom1 p
? ? 2 ? ?1 ? Atom2 tot ?


phase7_SP ? ? ? ? ? ? #Title
?-1.000 ? 0.00250 ? 1.200 ?0.003 ? ? #Emin, DE, Emax, Gauss-Broad
? ? ?5 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #Number of DOS
? ? ?0 1 total-DOS
? ? ?2 1 tot-Fe1
? ? ?2 7 d-Fe1
? ? ?3 1 tot-Fe2
? ? ?3 7 d-Fe2

Is anyone knows all the codes the edit manualy? meaning 2 7 d-Fe1 is atom2 
(which is Fe1), d electrons. But what is the code 2 dz2, dx2y2, etc. or d-t2g 
and t-eg?

Thanks, Victor






Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] bug in DOS input file?

[Viktor Zano]

Thanks??Eamon!!!
Are there ?d-eg , d-t2g or do I have to calulated from the the other orbitals :
Does eg=dz^2Dx^2-y^2?
And t2g=dxydyzdxz ?
Thanks, Victor
- Original Message -
From: Eamon McDermott eamon.mcderm...@usask.ca
Date: Monday, October 10, 2011 0:10
Subject: Re: [Wien] bug in DOS input file?
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 The configure_int_lapw script is a bit slow to execute, 
 especially on
 structures with large numbers of atoms/large QTL files. You will 
 get output
 like your sample if you use w2web to check case.int before the 
 script has
 finished running.
 
 I assume you are using w2web to configure case.int; there is a 
 link to view
 STDOUT provided once you input your desired states. Use the 
 'reload in
 reverse order' button to watch the script's output until the top 
 line is '
 case.int is ready for using.'. Then you should have a correct 
 case.int.
 Regards,
 --
 Eamon McDermott
 M.Sc Student
 Physics and Engineering Physics
 University of Saskatchewan
 eamon.mcdermott at usask.ca
 Office: +1-306-966-6380
 Scheduling: http://doodle.com/eamon.mcdermott
 
 
 On 2011-10-09, at 3:49 PM, Viktor Zano wrote:
 
 Dear WIEN2K users
 I'm trying to make Density of states plot.
 After I? configure the input-file for TETRA (case.int), 
 excut it, usually
 editing that case.int file doesn't give me the states that I 
 configure. I
 think that this is a long time bug.
 Does anyone know how to deal with it?
 For instance:
 After configuring total? 2 tot,d,d-eg,d-t2g 3 tot,d,d-eg,d-
 t2g (without
 blanks in strings) I get the case.int:
 Title
 ?-0.50 0.002 1.500 0.003? # EMIN, DE, EMAX, Gauss-
 broadening(;de)??? 1??? 
 N?? 0.000??? # 
 NUMBER OF DOS-CASES specified below, G/L/B
 broadening (Ry)
 ??? 0??? 1?? 
 total??? # atom, 
 case=column in qtl-header, label
 ??? 1??? 1?? Atom1 tot
 ??? 1??? 2?? Atom1 s
 ??? 1??? 3?? Atom1 p
 ??? 2??? 1?? Atom2 tot
 
 or something more complicated (composed with 2 parts)
 Title
 ?-0.50 0.002 1.500 0.003? # EMIN, DE, EMAX, Gauss-
 broadening(de)??? 1??? 
 N?? 0.000??? # 
 NUMBER OF DOS-CASES specified below, G/L/B
 broadening (Ry)
 ??? 0??? 1?? 
 total??? # atom, 
 case=column in qtl-header, label
 ??? 1??? 1?? Atom1 tot
 ??? 1??? 2?? Atom1 s
 ??? 1??? 3?? Atom1 p
 ??? 2??? 1?? Atom2 tot
 
 
 phase7_SP #Title
 ?-1.000?? 0.00250?? 1.200? 
 0.003 #Emin, DE, Emax, Gauss-Broad
  
 5?? #Number of DOS
  0 1 total-DOS
  2 1 tot-Fe1
  2 7 d-Fe1
  3 1 tot-Fe2
  3 7 d-Fe2
 
 Is anyone knows all the codes the edit manualy? meaning 2 7 d-
 Fe1 is atom2
 (which is Fe1), d electrons. But what is the code 2 dz2, dx2y2, 
 etc. or
 d-t2g and t-eg?
 
 Thanks, Victor
 
 
 
 
 
 
 Victor Y. Zenou
 PhD student
 Department of Materials Engineering
 BGU
 
 ? ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] optimization notes- Marks2004

[Viktor Zano]

I need somehow full answer:
Is ls .min* written in comand line?
What is the meaning of * after min?
Is this a way to show the hidden file or execute?
Which files to keep and which to delete?

- Original Message -
From: Laurence Marks l-ma...@northwestern.edu
Date: Saturday, September 17, 2011 17:15
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 Do ls .min*  -- the file is .min_hess not case.min_hess
 
 Files with a . in front of them often are hidden, i.e. they do not
 show up with a normal ls command.
 
 2011/9/17 Viktor Zano zanov at bgu.ac.il:
  I am running wien version 10.1 on a Intel machine (quad-?core) with
  operating system ubunto 10.04 LTS (the Lucid lynx).
  The purpose of my calculations is relaxation of the structure (mini
  positions).
  Since it didn't converge, I used Prof. Marks optimization 
 notes: I used
  lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv'
  creterion: 0.005, using the command line (I didn't use the -NI 
 switch): min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.
 
  It did well and converges even bellow?2?mRy/bohr, Energy conv' 
  0.02.
  Now, I want to do the same calculation but with 120 k-points 
 in IBZ,?2
  mRy/bohr, Energy conv' creterion: 0.0001. Acording 
 to?optimization notes,
  in order to use the Hessian estimate instead of the default, I 
 have to copy
  .min_hess to .minrestart and delete old case.tmpM and 
 case.finM. The problem
  is I don't have .min_hess but I have .hess. I don't have 
 .minrestart, but
  have .inm_resart_st. How can I progress (I can use the new
 relaxed ?atomic
  positions, but what about the hesian?)
 
  _
  Victor Y. Zenou
  PhD student
  Department of Materials Engineering
  BGU?
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 
 
 
 
 -- 
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 _
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] optimization notes- Marks2004

[Viktor Zano]

Dear Gavin
Thanks for your help!!!


- Original Message -
From: Gavin Abo gs...@crimson.ua.edu
Date: Sunday, September 18, 2011 18:54
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 Hi Viktor,
 
 Yes, enter ls .min* in the command line in the directory where 
 you 
 believe .min_hess is to see it.? It doesn't execute, ls 
 gives a file 
 listing.? Files that start with dot (.) are hidden (with 
 just ls).? 
 You should see all of them with the command ls -a (-a stands 
 for all 
 files).? However, the ls .min* confines the 
 listing.? The * is a 
 wildcard (http://unix.t-a-y-l-o-r.com/USwild.html).? 
 Basically, it says 
 show all.? In this case (.min*), it shows all files that 
 start with 
 .min like .min_hess and .minrestart  if they exist.? 
 I don't know 
 what files you need to keep and delete, but hope this helps.
 
 Good luck,
 
 Gavin
 
 On 9/18/2011 10:11 AM, Viktor Zano wrote:
  I need somehow full answer:
  Is ls .min* written in comand line?
  What is the meaning of * after min?
  Is this a way to show the hidden file or execute?
  Which files to keep and which to delete?
 
  - Original Message -
  From: Laurence Marks L-marks at northwestern.edu
  Date: Saturday, September 17, 2011 17:15
  Subject: Re: [Wien] optimization notes- Marks2004
  To: A Mailing list for WIEN2k users 
 wien at zeus.theochem.tuwien.ac.at
   Do ls .min*  -- the file is .min_hess not case.min_hess
  
   Files with a . in front of them often are hidden, i.e. 
 they do not
   show up with a normal ls command.
  
   2011/9/17 Viktor Zano zanov at bgu.ac.il:
I am running wien version 10.1 on a Intel machine (quad- 
 core) with
operating system ubunto 10.04 LTS (the Lucid lynx).
The purpose of my calculations is relaxation of the 
 structure (mini
positions).
Since it didn't converge, I used Prof. Marks optimization
   notes: I used
lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, 
 Energy conv'
creterion: 0.005, using the command line (I didn't use the 
 -NI
   switch): min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.
   
It did well and converges even bellow 2 mRy/bohr, Energy conv'
0.02.
Now, I want to do the same calculation but with 120 k-points
   in IBZ, 2
mRy/bohr, Energy conv' creterion: 0.0001. Acording
   to optimization notes,
in order to use the Hessian estimate instead of the 
 default, I
   have to copy
.min_hess to .minrestart and delete old case.tmpM and
   case.finM. The problem
is I don't have .min_hess but I have .hess. I don't have
   .minrestart, but
have .inm_resart_st. How can I progress (I can use the new
   relaxed? atomic
positions, but what about the hesian?)
   
_
Victor Y. Zenou
PhD student
Department of Materials Engineering
BGU?
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
   
   
  
  
  
   --
   Laurence Marks
   Department of Materials Science and Engineering
   MSE Rm 2036 Cook Hall
   2220 N Campus Drive
   Northwestern University
   Evanston, IL 60208, USA
   Tel: (847) 491-3996 Fax: (847) 491-7820
   email: L-marks at northwestern dot edu
   Web: www.numis.northwestern.edu
   Research is to see what everybody else has seen, and to 
 think what
   nobody else has thought
   Albert Szent-Gyorgi
   ___
   Wien mailing list
   Wien at zeus.theochem.tuwien.ac.at
   http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
 
 
  _
  Victor Y. Zenou
  PhD student
  Department of Materials Engineering
  BGU
 
  ?
 
 
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 


 _
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] optimization notes- Marks2004

[Viktor Zano]

Sorry, Prof. Marks
Can't understand the answer.


- Original Message -
From: Laurence Marks l-ma...@northwestern.edu
Date: Saturday, September 17, 2011 17:15
Subject: Re: [Wien] optimization notes- Marks2004
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 Do ls .min*  -- the file is .min_hess not case.min_hess
 
 Files with a . in front of them often are hidden, i.e. they do not
 show up with a normal ls command.
 
 2011/9/17 Viktor Zano zanov at bgu.ac.il:
  I am running wien version 10.1 on a Intel machine (quad-?core) with
  operating system ubunto 10.04 LTS (the Lucid lynx).
  The purpose of my calculations is relaxation of the structure (mini
  positions).
  Since it didn't converge, I used Prof. Marks optimization 
 notes: I used
  lower k-points (30 in IBZ instead of 120), 5 mRy/bohr, Energy conv'
  creterion: 0.005, using the command line (I didn't use the -NI 
 switch): min -j 'runsp_lapw -l -i 50 -ec 0.005 -fc 5.0 it'.
 
  It did well and converges even bellow?2?mRy/bohr, Energy conv' 
  0.02.
  Now, I want to do the same calculation but with 120 k-points 
 in IBZ,?2
  mRy/bohr, Energy conv' creterion: 0.0001. Acording 
 to?optimization notes,
  in order to use the Hessian estimate instead of the default, I 
 have to copy
  .min_hess to .minrestart and delete old case.tmpM and 
 case.finM. The problem
  is I don't have .min_hess but I have .hess. I don't have 
 .minrestart, but
  have .inm_resart_st. How can I progress (I can use the new
 relaxed ?atomic
  positions, but what about the hesian?)
 
  _
  Victor Y. Zenou
  PhD student
  Department of Materials Engineering
  BGU?
  ___
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 
 
 
 
 
 -- 
 Laurence Marks
 Department of Materials Science and Engineering
 MSE Rm 2036 Cook Hall
 2220 N Campus Drive
 Northwestern University
 Evanston, IL 60208, USA
 Tel: (847) 491-3996 Fax: (847) 491-7820
 email: L-marks at northwestern dot edu
 Web: www.numis.northwestern.edu
 Research is to see what everybody else has seen, and to think what
 nobody else has thought
 Albert Szent-Gyorgi
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 _
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU?
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[Wien] 4-D optimization

[Viktor Zano]

Hi
Sorry for the minimum info. I tried 3-D and got the following:
Commandline: x optimize -up
Program input is: 6 16 1.0 

Invalid null command.
?
? ?GENERATES STRUCT-FILES AND optimize.job
?PLEASE CHOOSE ONE OF THE FOLLOWING FEATURES:
?
?[1] ?VARY VOLUME with CONSTANT RATIO A:B:C
?[2] ?VARY C/A RATIO with CONSTANT VOLUME (tetr and hex lattices)
?[3] ?VARY C/A RATIO with CONSTANT VOLUME and B/A (orthorh lattice)
?[4] ?VARY B/A RATIO with CONSTANT VOLUME and C/A (orthorh lattice)
?[5] ?VARY A and C (2D-case) (tetragonal or hexagonal lattice)
?[6] ?VARY A, B and C (3D-case) (orthorhombic lattice)
?[7] ?VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
?[8] ?VARY C/A RATIO and VOLUME (2D-case) (tetr and hex lattices)
?
?
?

***
Using ? U2Fe3Si5_SP_Latpara_initial.struct ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
? ? ? ? ?as template.
***

?number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)
?You must enter a proper value. Do it again.
?number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)
?You must enter a proper value. Do it again.
?number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)
forrtl: severe (24): end-of-file during read, unit -4, file stdin
Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source ? ? 
? ? ? ??
optimize ? ? ? ? ? 0049352D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
optimize ? ? ? ? ? 00492035 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
optimize ? ? ? ? ? 00442CD0 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
optimize ? ? ? ? ? 0040A6EA ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
optimize ? ? ? ? ? 00409EE0 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
optimize ? ? ? ? ? 0042633B ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
optimize ? ? ? ? ? 00423E8A ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
optimize ? ? ? ? ? 00404651 ?abc_ ? ? ? ? ? ? ? ? ? ? ?135 ?optimize.f
optimize ? ? ? ? ? 00404066 ?MAIN__ ? ? ? ? ? ? ? ? ? ? 79 ?optimize.f
optimize ? ? ? ? ? 0040340C ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
libc.so.6 ? ? ? ? ?2AC9A9147C4D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
optimize ? ? ? ? ? 00403309 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command ? /home/victor/wien2k/optimize upoptimize.def ? failed



- Original Message -
From: Peter Blaha pbl...@theochem.tuwien.ac.at
Date: Friday, September 16, 2011 11:26
Subject: Re: [Wien] 4-D optimization
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at

 If you want to optimize only a,b,c, it is NOT a 4D case, but a 
 3D? (option 6, not 7).
 
 Then: nobody can help you, when you provide us just with:
 
 error: command optimize upoptimize.def failed)
 
 Once you click on the button, what screen do you get ?
 Do you see something like:
 
 Commandline: x optimize (-up)
 Program input is: 6 27 1.0 
 
 Check these two lines! it will tell you that you selected Option 
 6, using 27 cases and 1% changes
 
 and then a list similar as:
 
 number of structures: 10, 27 (3x3x3), 64 (4x4x4), 125 (5x5x5)
 ? PLEASE enter a percentage change of a
 ? Rutil_exp_abc___1.0.struct
 
 ?? 8.595181? 8.595181? 5.536080 90.00
 ? Rutil_exp_abc___2.0.struct
 
 and so on
 
 
 Am 16.09.2011 10:08, schrieb Viktor Zano:
  Hello
  - I am running wien version 10.1 on a Intel machine (quad-
 core) with operating system ubunto 10.04 LTS (the Lucid lynx).
  - The purpose of my calculations is to get optimize the cell 
 parameters of monoclinic (only A,B, C and not gama).
  - In fact I can't run even 4-D optimization (puting 15 or 81 
 number of structure getting me error: command optimize 
 upoptimize.def failed). I tried every option to put the
  percentange and the number:
  say +/- 3% in every parameter (A,B,C)
  What shell I do?
 
 
 
  _
  Victor Y. Zenou
  PhD student
  Department of Materials Engineering
  BGU
 
  ?
 
 
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  Wien at zeus.theochem.tuwien.ac.at
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 ?? P.Blaha
 -
 -
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
 Phone: +43-1-58801-
 15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.at??? WWW: 
 http://info.tuwien.ac.at/theochem/---
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 _
Victor Y. Zenou
PhD student
Department of Materials Engineering 
BGU