subject:"\"Re\\\: \\\[Wien\\\] SOC PDOS\""

Re: [Wien] SOC PDOS

2016-03-03 Thread Peter Blaha

I don't think it is that difficult, when you CAREFULLY read the UG or 
just use your common sense:

Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup
file it's showing all kind of splitting. But I am unable to
configure it in case.int . It is only picking for total
s,p,d  not p1/2,p(-1/2)... etc while running x tetra . I edited the
case.int  file manually as follows
-0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
   4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
  0 1 total-DOS
  20 1 tot-O
  20 2 s-O
  20 3 p-O
  20 4 p1/2
  20 5 p-1/2

Yes, I agree, with this input it is picking only total, s,p and d. Guess 
why ??

A hint: in the second line there is a "4". What could it mean.

PS: You are really interested in the 20th atom ???

I would learn wien2k with some simple 1-2 atom examples. Just do fcc Th 
and plot the p1/2 and p3/2 semicore-DOS to learn how it goes.

SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
2 5   # this sums dos-cases 2+5 from the input above

Kindly guide me how to set the case.int  file such that
It will pick up all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc
  in the x tetra calculation.

On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout
mailto:pareshchan...@iiserb.ac.in>> wrote:

Hello Sir, I read the UG and  followed the steps you had suggested .
But one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general dos as
per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you
little bit explain what it does basically ?

On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>>
wrote:

First of all your sequence is anyway wrong, because you get a
DOS WITHOUT spin-orbit. You need to add -so   to the lapw2
steps.

And secondly, as I said before:

Instead of the   x lapw2 -qtl ...  steps, you need to use   the
qtl program  (x qtl )

And NO: you cannot use configure_int

On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

Thank you  for the reply . I ran the following commands for
the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values for
various
orbitals (S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did
not find this
in UG.

On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>
>> wrote:

 You have to use theqtl program for that.

 Please read the UG how to set the input.

 And of course, you have to edit case.int
  manually
 and set the proper column values.

 On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

 Dear all,
 I want to calculate PDOS in SOC case . I do not
know how to set
 for the
 various J-bands interactively like we are setting
for the e-g
 and t-2g bands
 by running *configure_int_lapw -b *. I searched in
UG but did
 not find
 there. Can anybody guide me how to set bands for SOC
 interactively  ?
 Any help would be highly appreciated.
 w

 Kind Regards
 Paresh Chandra Rout
 Research Scolar
 Indian Institute of Science education and Research
Bhopal

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Re: [Wien] SOC PDOS

2016-03-03 Thread Gavin Abo



Thank you very much for the prompt reply . I have one more query . How 
to set the jcol values for the p3/2 and the rest d values . Can I 
configure case.int  manually by running 
*configure_int_lapw -b ?*


No, you cannot currently use configure_int_lapw to automatically create 
case.int for what you are trying to get with the qtl program as Prof. 
Blaha told you before in the post at:


http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13909.html


Sorry sir, actually jcol=7 for d .
Hence can I write for other d as
jcol  descrip
 7d
 8d5/2(-5/2)
 9d3/2(-3/2)
 10  d1/2(-1/2)
 11   d1/2(1/2)
 12  d3/2(3/2)
 13  d5/2(5/2)


Maybe or maybe not, I don't know, because you didn't provide the header 
in the qtl file.  You have to set the jcol according to the header of 
the case.qtl file as Prof. Blaha said before in the post at:


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html
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Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout

Sorry sir, actually jcol=7 for d .
Hence can I write for other d as
jcol  descrip
 7d
 8d5/2(-5/2)
 9d3/2(-3/2)
 10  d1/2(-1/2)
 11   d1/2(1/2)
 12  d3/2(3/2)
 13  d5/2(5/2)

On Thu, Mar 3, 2016 at 5:44 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Thank you very much for the prompt reply . I have one more query . How to
> set the jcol values for the p3/2 and the rest d values . Can I configure
> case.int manually by running *configure_int_lapw -b ?*
> As we know for d case jcol=6 so can i write  jcol for other d as
>   6   d
>   7 d5/2(-5/2)
>   8 d3/2(-3/2)
>   9 d1/2(-1/2)
>   10 d1/2(1/2)
>11 d3/2(3/2)
>   12  d5/2(5/2)
>
> On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo  wrote:
>
>> No, don't put the txt(1,-1) line in case.int.  The qtltext.f file
>> contains the labels that are printed to case.qtl depending on how QSPLIT
>> and l are set in case.inq.  The qtltext.f can just be used as a reference
>> to help determine what QSPLIT and Ls to set in case.inq.
>>
>> In case.int, jcol needs to be specified for p1/2(-1/2) etc.  The jcol
>> probably needs to be set to 4 for p1/2(-1/2).  However, you have to check
>> and set it according to the labels in case.qtl [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html
>> ].
>>
>> In your case.int, you have 6 Number of DOS-cases.  The lines from
>> total-DOS to p-1/2.  However, it looks like you told the program the you
>> only want to use the first 4 Number of DOS-cases from total-DOS to p-O.
>>
>>
>> On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:
>>
>> Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq
>> file. Shall I put
>>  txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in
>> case.int file ? I am confused how to get these density of states in
>> case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file.
>> Kindly guide me.
>>
>> On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo  wrote:
>>
>>> For example, did you set QSPLIT to -1 and L to 1 for
>>> p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical report
>>> ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG.
>>> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where
>>> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):
>>>
>>>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
>>> relativistic'
>>>
>>>
>>> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
>>>
>>> Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup
>>> file it's showing all kind of splitting. But I am unable to
>>> configure it in case.int. It is only picking for total s,p,d  not
>>> p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
>>> manually as follows
>>> -0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
>>>   4   N   0.000 #Number of DOS-cases,G/L/B broadening
>>> (Ry)
>>>  0 1 total-DOS
>>>  20 1 tot-O
>>>  20 2 s-O
>>>  20 3 p-O
>>>  20 4 p1/2
>>>  20 5 p-1/2
>>> SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
>>> 2 5   # this sums dos-cases 2+5 from the input above
>>>
>>> Kindly guide me how to set the case.int file such that It will pick up
>>> all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
>>> calculation.
>>>
>>> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
>>> pareshchan...@iiserb.ac.in> wrote:
>>>
 Hello Sir, I read the UG and  followed the steps you had suggested .
 But one thing I found in my case.inq file is that
 the QSPLIT value is -2 for all the atom, which is for general dos as
 per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little
 bit explain what it does basically ?

 On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <
 pbl...@theochem.tuwien.ac.at> wrote:

> First of all your sequence is anyway wrong, because you get a DOS
> WITHOUT spin-orbit. You need to add -so   to the lapw2 steps.
>
> And secondly, as I said before:
>
> Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
> program  (x qtl )
>
> And NO: you cannot use configure_int
>
> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>
>> Thank you  for the reply . I ran the following commands for the SOC
>> pdos
>> x lapw1 -up -p
>> x lapw1 -dn -p
>> x lapwso -up -p
>> x lapw2 -qtl -up -p
>> x lapw2 -qtl -dn -p
>> x tetra -up -p
>> x tetra -dn -p
>>
>> But my confusion is how to set the 1/2,3/2,5/2 values for various
>> orbitals (S,P,D) of different atom.
>> Can I run as *configure_int_lapw -b total 1 tot,
>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find
>> this
>> in UG.
>>
>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
>> < pbl...@theochem.tuwien.ac.at > pbl...@theochem.tuwien.ac.at>> wrote:
>>
>>

Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout

Thank you very much for the prompt reply . I have one more query . How to
set the jcol values for the p3/2 and the rest d values . Can I configure
case.int manually by running *configure_int_lapw -b ?*
As we know for d case jcol=6 so can i write  jcol for other d as
  6   d
  7 d5/2(-5/2)
  8 d3/2(-3/2)
  9 d1/2(-1/2)
  10 d1/2(1/2)
   11 d3/2(3/2)
  12  d5/2(5/2)

On Thu, Mar 3, 2016 at 3:50 PM, Gavin Abo  wrote:

> No, don't put the txt(1,-1) line in case.int.  The qtltext.f file
> contains the labels that are printed to case.qtl depending on how QSPLIT
> and l are set in case.inq.  The qtltext.f can just be used as a reference
> to help determine what QSPLIT and Ls to set in case.inq.
>
> In case.int, jcol needs to be specified for p1/2(-1/2) etc.  The jcol
> probably needs to be set to 4 for p1/2(-1/2).  However, you have to check
> and set it according to the labels in case.qtl [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html
> ].
>
> In your case.int, you have 6 Number of DOS-cases.  The lines from
> total-DOS to p-1/2.  However, it looks like you told the program the you
> only want to use the first 4 Number of DOS-cases from total-DOS to p-O.
>
>
> On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:
>
> Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq
> file. Shall I put
>  txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in
> case.int file ? I am confused how to get these density of states in
> case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file.
> Kindly guide me.
>
> On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo  wrote:
>
>> For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2)
>> in case.inq as described in the QTL technical report
>> ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG.
>> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where
>> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):
>>
>>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
>> relativistic'
>>
>>
>> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
>>
>> Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup
>> file it's showing all kind of splitting. But I am unable to
>> configure it in case.int. It is only picking for total s,p,d  not
>> p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
>> manually as follows
>> -0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
>>   4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
>>  0 1 total-DOS
>>  20 1 tot-O
>>  20 2 s-O
>>  20 3 p-O
>>  20 4 p1/2
>>  20 5 p-1/2
>> SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
>> 2 5   # this sums dos-cases 2+5 from the input above
>>
>> Kindly guide me how to set the case.int file such that It will pick up
>> all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
>> calculation.
>>
>> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
>> pareshchan...@iiserb.ac.in> wrote:
>>
>>> Hello Sir, I read the UG and  followed the steps you had suggested . But
>>> one thing I found in my case.inq file is that
>>> the QSPLIT value is -2 for all the atom, which is for general dos as per
>>> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
>>> explain what it does basically ?
>>>
>>> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <
>>> pbl...@theochem.tuwien.ac.at> wrote:
>>>
 First of all your sequence is anyway wrong, because you get a DOS
 WITHOUT spin-orbit. You need to add -so   to the lapw2 steps.

 And secondly, as I said before:

 Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
 program  (x qtl )

 And NO: you cannot use configure_int

 On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

> Thank you  for the reply . I ran the following commands for the SOC
> pdos
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapwso -up -p
> x lapw2 -qtl -up -p
> x lapw2 -qtl -dn -p
> x tetra -up -p
> x tetra -dn -p
>
> But my confusion is how to set the 1/2,3/2,5/2 values for various
> orbitals (S,P,D) of different atom.
> Can I run as *configure_int_lapw -b total 1 tot,
> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find
> this
> in UG.
>
> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
> < pbl...@theochem.tuwien.ac.at  pbl...@theochem.tuwien.ac.at>> wrote:
>
> You have to use theqtl program for that.
>
> Please read the UG how to set the input.
>
> And of course, you have to edit case.int 
> manually
> and set the proper column values.
>
> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>
> Dear all,
> I want to calculate PDOS in SOC case . I do not know how to

Re: [Wien] SOC PDOS

2016-03-03 Thread Gavin Abo

No, don't put the txt(1,-1) line in case.int.  The qtltext.f file 
contains the labels that are printed to case.qtl depending on how QSPLIT 
and l are set in case.inq. The qtltext.f can just be used as a reference 
to help determine what QSPLIT and Ls to set in case.inq.


In case.int, jcol needs to be specified for p1/2(-1/2) etc.  The jcol 
probably needs to be set to 4 for p1/2(-1/2).  However, you have to 
check and set it according to the labels in case.qtl [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07087.html 
].


In your case.int, you have 6 Number of DOS-cases.  The lines from 
total-DOS to p-1/2.  However, it looks like you told the program the you 
only want to use the first 4 Number of DOS-cases from total-DOS to p-O.


On 3/3/2016 2:18 AM, Paresh Chandra Rout wrote:
Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 
in case.inq file. Shall I put 
 txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), 
relativistic' in case.int  file ? I am confused how 
to get these density of states in case.dosevup file . I also checked 
the $WIENROOT/SRC_qtl/qtltext.f file. Kindly guide me.


On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo > wrote:


For example, did you set QSPLIT to -1 and L to 1 for
p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical
report ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is
mentioned in the UG.  Though, it might be easier to reference
$WIENROOT/SRC_qtl/qtltext.f, where you can see
p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):

txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
relativistic'


On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:

Hi Sir, I did the calculation using *x qtl -p -so* . In the
case.qtlup file it's showing all kind of splitting. But I am
unable to
configure it in case.int . It is only picking
for total s,p,d  not p1/2,p(-1/2)... etc while running x tetra .
I edited the case.int  file manually as follows
-0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000 #Number of DOS-cases,G/L/B
broadening (Ry)
 0 1 total-DOS
 20 1 tot-O
 20 2 s-O
 20 3 p-O
 20 4 p1/2
 20 5 p-1/2
SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
2 5   # this sums dos-cases 2+5 from the input above

Kindly guide me how to set the case.int  file
such that It will pick up all orbital split  values (
p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra calculation.

On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout
mailto:pareshchan...@iiserb.ac.in>>
wrote:

Hello Sir, I read the UG and  followed the steps you had
suggested . But one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general
dos as per UG . Shall I modify it to 0 or -1 as mentioned in
UG ? Can you little bit explain what it does basically ?

On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:

First of all your sequence is anyway wrong, because you
get a DOS WITHOUT spin-orbit. You need to add -so  to
the lapw2 steps.

And secondly, as I said before:

Instead of the   x lapw2 -qtl ... steps, you need to use 
 the qtl program  (x qtl )


And NO: you cannot use configure_int

On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

Thank you  for the reply . I ran the following
commands for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values
for various
orbitals (S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually .
I did not find this
in UG.

On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>
>> wrote:

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit case.int
  manually
and set the proper column values.

On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

Dear all,

Re: [Wien] SOC PDOS

2016-03-03 Thread Paresh Chandra Rout

Thank you for the reply. Yes, I set QSPLIT to -1 and L to 1 in case.inq
file. Shall I put
 txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), relativistic' in
case.int file ? I am confused how to get these density of states in
case.dosevup file . I also checked the $WIENROOT/SRC_qtl/qtltext.f file.
Kindly guide me.

On Thu, Mar 3, 2016 at 2:06 PM, Gavin Abo  wrote:

> For example, did you set QSPLIT to -1 and L to 1 for p1/2(-1/2),p1/2(1/2)
> in case.inq as described in the QTL technical report
> ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned in the UG.
> Though, it might be easier to reference $WIENROOT/SRC_qtl/qtltext.f, where
> you can see p1/2(-1/2),p1/2(1/2) for txt(l=1,QSPLIT=-1):
>
>txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2),
> relativistic'
>
>
> On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
>
> Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup
> file it's showing all kind of splitting. But I am unable to
> configure it in case.int. It is only picking for total s,p,d  not
> p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
> manually as follows
> -0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
>   4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
>  0 1 total-DOS
>  20 1 tot-O
>  20 2 s-O
>  20 3 p-O
>  20 4 p1/2
>  20 5 p-1/2
> SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
> 2 5   # this sums dos-cases 2+5 from the input above
>
> Kindly guide me how to set the case.int file such that It will pick up
> all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
> calculation.
>
> On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
> pareshchan...@iiserb.ac.in> wrote:
>
>> Hello Sir, I read the UG and  followed the steps you had suggested . But
>> one thing I found in my case.inq file is that
>> the QSPLIT value is -2 for all the atom, which is for general dos as per
>> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
>> explain what it does basically ?
>>
>> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha <
>> pbl...@theochem.tuwien.ac.at> wrote:
>>
>>> First of all your sequence is anyway wrong, because you get a DOS
>>> WITHOUT spin-orbit. You need to add -so   to the lapw2 steps.
>>>
>>> And secondly, as I said before:
>>>
>>> Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
>>> program  (x qtl )
>>>
>>> And NO: you cannot use configure_int
>>>
>>> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>>>
 Thank you  for the reply . I ran the following commands for the SOC pdos
 x lapw1 -up -p
 x lapw1 -dn -p
 x lapwso -up -p
 x lapw2 -qtl -up -p
 x lapw2 -qtl -dn -p
 x tetra -up -p
 x tetra -dn -p

 But my confusion is how to set the 1/2,3/2,5/2 values for various
 orbitals (S,P,D) of different atom.
 Can I run as *configure_int_lapw -b total 1 tot,
 s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this
 in UG.

 On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
 mailto:pbl...@theochem.tuwien.ac.at>>
 wrote:

 You have to use theqtl program for that.

 Please read the UG how to set the input.

 And of course, you have to edit case.int  manually
 and set the proper column values.

 On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

 Dear all,
 I want to calculate PDOS in SOC case . I do not know how to set
 for the
 various J-bands interactively like we are setting for the e-g
 and t-2g bands
 by running *configure_int_lapw -b *. I searched in UG but did
 not find
 there. Can anybody guide me how to set bands for SOC
 interactively  ?
 Any help would be highly appreciated.
 w

 Kind Regards
 Paresh Chandra Rout
 Research Scolar
 Indian Institute of Science education and Research Bhopal

>>>
> ___
> Wien mailing list
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> 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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>
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Re: [Wien] SOC PDOS

2016-03-03 Thread Gavin Abo

For example, did you set QSPLIT to -1 and L to 1 for 
p1/2(-1/2),p1/2(1/2) in case.inq as described in the QTL technical 
report ($WIENROOT/SRC_qtl/QTL-tehnical-report.pdf), which is mentioned 
in the UG.  Though, it might be easier to reference 
$WIENROOT/SRC_qtl/qtltext.f, where you can see p1/2(-1/2),p1/2(1/2) for 
txt(l=1,QSPLIT=-1):


   txt(1,-1)='p,p1/2(-1/2),p1/2(1/2),p3/2(-3/2),,,p3/2(3/2), 
relativistic'


On 3/2/2016 11:31 PM, Paresh Chandra Rout wrote:
Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup 
file it's showing all kind of splitting. But I am unable to
configure it in case.int . It is only picking for 
total s,p,d  not p1/2,p(-1/2)... etc while running x tetra . I edited 
the case.int  file manually as follows

-0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 0 1 total-DOS
 20 1 tot-O
 20 2 s-O
 20 3 p-O
 20 4 p1/2
 20 5 p-1/2
SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
2 5   # this sums dos-cases 2+5 from the input above

Kindly guide me how to set the case.int  file such 
that It will pick up all orbital split  values ( p1/2,p-1/2,d3/2,d5/2 
..) etc  in the x tetra calculation.


On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout 
mailto:pareshchan...@iiserb.ac.in>> wrote:


Hello Sir, I read the UG and  followed the steps you had suggested
. But one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general dos
as per UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can
you little bit explain what it does basically ?

On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:

First of all your sequence is anyway wrong, because you get a
DOS WITHOUT spin-orbit. You need to add  -so   to the lapw2 steps.

And secondly, as I said before:

Instead of the   x lapw2 -qtl ...  steps, you need to use 
 the qtl program  (x qtl )


And NO: you cannot use configure_int

On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

Thank you  for the reply . I ran the following commands
for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values for
various
orbitals (S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did
not find this
in UG.

On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>
>> wrote:

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit case.int
  manually
and set the proper column values.

On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

Dear all,
I want to calculate PDOS in SOC case . I do not
know how to set
for the
various J-bands interactively like we are setting
for the e-g
and t-2g bands
by running *configure_int_lapw -b *. I searched in
UG but did
not find
there. Can anybody guide me how to set bands for SOC
interactively  ?
Any help would be highly appreciated.
w

Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research
Bhopal

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Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout

Hi Sir, I did the calculation using *x qtl -p -so* . In the case.qtlup file
it's showing all kind of splitting. But I am unable to
configure it in case.int. It is only picking for total s,p,d  not
p1/2,p(-1/2)... etc while running x tetra . I edited the case.int file
manually as follows
-0.50   0.002   1.500  0.003   #Emin, DE, Emax, Gauss-Broad
  4   N   0.000 #Number of DOS-cases,G/L/B broadening (Ry)
 0 1 total-DOS
 20 1 tot-O
 20 2 s-O
 20 3 p-O
 20 4 p1/2
 20 5 p-1/2
SUM: 0 2  # NUMBER OF SUMMATIONS, max-nr-of summands
2 5   # this sums dos-cases 2+5 from the input above

Kindly guide me how to set the case.int file such that It will pick up all
orbital split  values ( p1/2,p-1/2,d3/2,d5/2 ..) etc  in the x tetra
calculation.

On Wed, Mar 2, 2016 at 4:44 PM, Paresh Chandra Rout <
pareshchan...@iiserb.ac.in> wrote:

> Hello Sir, I read the UG and  followed the steps you had suggested . But
> one thing I found in my case.inq file is that
> the QSPLIT value is -2 for all the atom, which is for general dos as per
> UG . Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
> explain what it does basically ?
>
> On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha 
> wrote:
>
>> First of all your sequence is anyway wrong, because you get a DOS WITHOUT
>> spin-orbit. You need to add -so   to the lapw2 steps.
>>
>> And secondly, as I said before:
>>
>> Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
>> program  (x qtl )
>>
>> And NO: you cannot use configure_int
>>
>> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>>
>>> Thank you  for the reply . I ran the following commands for the SOC pdos
>>> x lapw1 -up -p
>>> x lapw1 -dn -p
>>> x lapwso -up -p
>>> x lapw2 -qtl -up -p
>>> x lapw2 -qtl -dn -p
>>> x tetra -up -p
>>> x tetra -dn -p
>>>
>>> But my confusion is how to set the 1/2,3/2,5/2 values for various
>>> orbitals (S,P,D) of different atom.
>>> Can I run as *configure_int_lapw -b total 1 tot,
>>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this
>>> in UG.
>>>
>>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
>>> mailto:pbl...@theochem.tuwien.ac.at>>
>>> wrote:
>>>
>>> You have to use theqtl program for that.
>>>
>>> Please read the UG how to set the input.
>>>
>>> And of course, you have to edit case.int  manually
>>> and set the proper column values.
>>>
>>> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>>>
>>> Dear all,
>>> I want to calculate PDOS in SOC case . I do not know how to set
>>> for the
>>> various J-bands interactively like we are setting for the e-g
>>> and t-2g bands
>>> by running *configure_int_lapw -b *. I searched in UG but did
>>> not find
>>> there. Can anybody guide me how to set bands for SOC
>>> interactively  ?
>>> Any help would be highly appreciated.
>>> w
>>>
>>> Kind Regards
>>> Paresh Chandra Rout
>>> Research Scolar
>>> 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
>>>
>>>
>>> --
>>>
>>>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.at
>>> WIEN2k: http://www.wien2k.at
>>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>>
>>> --
>>> ___
>>> Wien mailing list
>>> Wien@zeus.theochem.tuwien.ac.at >> 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
>>>
>>>
>>>
>>>
>>> ___
>>> 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
>>>
>>>
>> --
>>
>>   P.Blaha
>> --
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 FAX: +43-1-

Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout

Hello Sir, I read the UG and  followed the steps you had suggested . But
one thing I found in my case.inq file is that
the QSPLIT value is -2 for all the atom, which is for general dos as per UG
. Shall I modify it to 0 or -1 as mentioned in UG ? Can you little bit
explain what it does basically ?

On Wed, Mar 2, 2016 at 3:08 PM, Peter Blaha 
wrote:

> First of all your sequence is anyway wrong, because you get a DOS WITHOUT
> spin-orbit. You need to add -so   to the lapw2 steps.
>
> And secondly, as I said before:
>
> Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl
> program  (x qtl )
>
> And NO: you cannot use configure_int
>
> On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:
>
>> Thank you  for the reply . I ran the following commands for the SOC pdos
>> x lapw1 -up -p
>> x lapw1 -dn -p
>> x lapwso -up -p
>> x lapw2 -qtl -up -p
>> x lapw2 -qtl -dn -p
>> x tetra -up -p
>> x tetra -dn -p
>>
>> But my confusion is how to set the 1/2,3/2,5/2 values for various
>> orbitals (S,P,D) of different atom.
>> Can I run as *configure_int_lapw -b total 1 tot,
>> s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this
>> in UG.
>>
>> On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
>> mailto:pbl...@theochem.tuwien.ac.at>>
>> wrote:
>>
>> You have to use theqtl program for that.
>>
>> Please read the UG how to set the input.
>>
>> And of course, you have to edit case.int  manually
>> and set the proper column values.
>>
>> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>>
>> Dear all,
>> I want to calculate PDOS in SOC case . I do not know how to set
>> for the
>> various J-bands interactively like we are setting for the e-g
>> and t-2g bands
>> by running *configure_int_lapw -b *. I searched in UG but did
>> not find
>> there. Can anybody guide me how to set bands for SOC
>> interactively  ?
>> Any help would be highly appreciated.
>> w
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scolar
>> 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
>>
>>
>> --
>>
>>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.at
>> WIEN2k: http://www.wien2k.at
>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>>
>> --
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at > 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
>>
>>
>>
>>
>> ___
>> 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
>>
>>
> --
>
>   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
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> 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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Re: [Wien] SOC PDOS

2016-03-02 Thread Peter Blaha

First of all your sequence is anyway wrong, because you get a DOS 
WITHOUT spin-orbit. You need to add -so   to the lapw2 steps.


And secondly, as I said before:

Instead of the   x lapw2 -qtl ...  steps, you need to use   the qtl 
program  (x qtl )


And NO: you cannot use configure_int

On 03/02/2016 10:31 AM, Paresh Chandra Rout wrote:

Thank you  for the reply . I ran the following commands for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values for various
orbitals (S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this
in UG.

On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha
mailto:pbl...@theochem.tuwien.ac.at>> wrote:

You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit case.int  manually
and set the proper column values.

On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

Dear all,
I want to calculate PDOS in SOC case . I do not know how to set
for the
various J-bands interactively like we are setting for the e-g
and t-2g bands
by running *configure_int_lapw -b *. I searched in UG but did
not find
there. Can anybody guide me how to set bands for SOC
interactively  ?
Any help would be highly appreciated.
w

Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research Bhopal


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--

   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.at
WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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--

  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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] SOC PDOS

2016-03-02 Thread Paresh Chandra Rout

Thank you  for the reply . I ran the following commands for the SOC pdos
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -up -p
x lapw2 -qtl -up -p
x lapw2 -qtl -dn -p
x tetra -up -p
x tetra -dn -p

But my confusion is how to set the 1/2,3/2,5/2 values for various orbitals
(S,P,D) of different atom.
Can I run as *configure_int_lapw -b total 1 tot,
s1/2,s-1/2,p1/2,p-1/2,p3/2,d5/2,d3/2 *... manually . I did not find this in
UG.


On Wed, Mar 2, 2016 at 2:24 PM, Peter Blaha 
wrote:

> You have to use theqtl program for that.
>
> Please read the UG how to set the input.
>
> And of course, you have to edit case.int manually and set the proper
> column values.
>
> On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:
>
>> Dear all,
>> I want to calculate PDOS in SOC case . I do not know how to set for the
>> various J-bands interactively like we are setting for the e-g and t-2g
>> bands
>> by running *configure_int_lapw -b *. I searched in UG but did not find
>> there. Can anybody guide me how to set bands for SOC interactively  ?
>> Any help would be highly appreciated.
>> w
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scolar
>> 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
>>
>>
> --
>
>   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
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --
> ___
> 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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Re: [Wien] SOC PDOS

2016-03-02 Thread Peter Blaha


You have to use theqtl program for that.

Please read the UG how to set the input.

And of course, you have to edit case.int manually and set the proper 
column values.


On 03/02/2016 08:17 AM, Paresh Chandra Rout wrote:

Dear all,
I want to calculate PDOS in SOC case . I do not know how to set for the
various J-bands interactively like we are setting for the e-g and t-2g bands
by running *configure_int_lapw -b *. I searched in UG but did not find
there. Can anybody guide me how to set bands for SOC interactively  ?
Any help would be highly appreciated.
w

Kind Regards
Paresh Chandra Rout
Research Scolar
Indian Institute of Science education and Research Bhopal


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