Re: [Wien] format of output2

2016-05-11 Thread Peter Blaha

In the UG (section about tetra) you can read:

jatom  jcol  description
specifies for which atom the DOS is calculated. 0 means total DOS,
jatom = nat + 1 means DOS in the interstitial, where nat is the number
of inequivalent atoms. When spin-orbit is included, jatom = nat + 1
gives total spin-up/dn DOS in a spinpolarized SO calculation, but is
meaningless in a non-spinpolarized SO case.


On 05/11/2016 08:37 AM, Yundi Quan wrote:

I just want to figure out the total spin up and total spin down
contribution so that I can plot the spin texture.


On Fri, Apr 29, 2016 at 8:55 AM, Peter Blaha
> wrote:

With SO the QOUT values are not correct.

Just check the same eigenvalue in case.output2dn, it will give you
the spin-dn charges and you have to calculate QOUT yourself from
1-(q_spin-up + q_spin-dn).

Why do you case so much about  Qout ??

Am 29.04.2016 um 09:01 schrieb Yundi Quan:

Is it a red flag if  QOUT  is99.7877? I did a spin polarized soc
calculation for a system with time reversal symmetry. In
case.output2up,
one of the bands have QOUT of 99.7877. Is the QOUT in case.output2up
file simply 1-QIN, i.e. QOUT has contributions from spin up
interstitial
wave function and spin down both atomic sphere and interstitial?
Thanks.

On Fri, Apr 29, 2016 at 2:41 PM, Peter Blaha

>> wrote:

 Yes, you are right.

 Q(U) and Q(UE) is the contribution according the the basis set:

 psi= (Alm u(r) + Blm ue(r)) Ylm; where ue is the energy
derivative of u



 On 04/29/2016 05:57 AM, Yundi Quan wrote:

 Hi,
 How to understand the following lines in output2? I
assume that
 QINSID
 is the charge inside atomic spheres for each orbital
quantum number
 l=0,1,2,3. What is Q(U) and Q(UE). At the end, there is
QOUT.
 Does it
 stand for the wave function in the interstitial region?
Are all
 these
 numbers supposed to sum up to 100?

  L= 0 L= 1   PX:  PY:  PZ:
   L= 2
  DZ2:
 DX2Y2: DXY: DXZ: DYZ:L= 3
QINSID:   2.3073   8.3872   0.   0.   8.3871
   1.3057   1.2385
 0.0011   0.0507   0.0066   0.0088   0.0447
Q(U)  :   0.2010   8.3780   0.   0.   8.3780
   0.0010   0.0010
 0.   0.   0.   0.   0.0450
Q(UE) :   0.0060   0.0090   0.   0.   0.0090
   0.0160   0.0150
 0.   0.0010   0.   0.   0.


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 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
 Email: bl...@theochem.tuwien.ac.at

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Re: [Wien] format of output2

2016-05-11 Thread Yundi Quan
I just want to figure out the total spin up and total spin down
contribution so that I can plot the spin texture.


On Fri, Apr 29, 2016 at 8:55 AM, Peter Blaha 
wrote:

> With SO the QOUT values are not correct.
>
> Just check the same eigenvalue in case.output2dn, it will give you the
> spin-dn charges and you have to calculate QOUT yourself from 1-(q_spin-up +
> q_spin-dn).
>
> Why do you case so much about  Qout ??
>
> Am 29.04.2016 um 09:01 schrieb Yundi Quan:
>
>> Is it a red flag if  QOUT  is99.7877? I did a spin polarized soc
>> calculation for a system with time reversal symmetry. In case.output2up,
>> one of the bands have QOUT of 99.7877. Is the QOUT in case.output2up
>> file simply 1-QIN, i.e. QOUT has contributions from spin up interstitial
>> wave function and spin down both atomic sphere and interstitial?
>> Thanks.
>>
>> On Fri, Apr 29, 2016 at 2:41 PM, Peter Blaha
>> >
>> wrote:
>>
>> Yes, you are right.
>>
>> Q(U) and Q(UE) is the contribution according the the basis set:
>>
>> psi= (Alm u(r) + Blm ue(r)) Ylm; where ue is the energy derivative of
>> u
>>
>>
>>
>> On 04/29/2016 05:57 AM, Yundi Quan wrote:
>>
>> Hi,
>> How to understand the following lines in output2? I assume that
>> QINSID
>> is the charge inside atomic spheres for each orbital quantum
>> number
>> l=0,1,2,3. What is Q(U) and Q(UE). At the end, there is QOUT.
>> Does it
>> stand for the wave function in the interstitial region? Are all
>> these
>> numbers supposed to sum up to 100?
>>
>>  L= 0 L= 1   PX:  PY:  PZ:L= 2
>>  DZ2:
>> DX2Y2: DXY: DXZ: DYZ:L= 3
>>QINSID:   2.3073   8.3872   0.   0.   8.3871
>>   1.3057   1.2385
>> 0.0011   0.0507   0.0066   0.0088   0.0447
>>Q(U)  :   0.2010   8.3780   0.   0.   8.3780
>>   0.0010   0.0010
>> 0.   0.   0.   0.   0.0450
>>Q(UE) :   0.0060   0.0090   0.   0.   0.0090
>>   0.0160   0.0150
>> 0.   0.0010   0.   0.   0.
>>
>>
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>> SEARCH the MAILING-LIST at:
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>> 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
>>
>> --
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>> SEARCH the MAILING-LIST at:
>>
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>>
>>
>>
>>
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>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
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Re: [Wien] format of output2

2016-04-29 Thread Peter Blaha

With SO the QOUT values are not correct.

Just check the same eigenvalue in case.output2dn, it will give you the 
spin-dn charges and you have to calculate QOUT yourself from 
1-(q_spin-up + q_spin-dn).


Why do you case so much about  Qout ??

Am 29.04.2016 um 09:01 schrieb Yundi Quan:

Is it a red flag if  QOUT  is99.7877? I did a spin polarized soc
calculation for a system with time reversal symmetry. In case.output2up,
one of the bands have QOUT of 99.7877. Is the QOUT in case.output2up
file simply 1-QIN, i.e. QOUT has contributions from spin up interstitial
wave function and spin down both atomic sphere and interstitial?
Thanks.

On Fri, Apr 29, 2016 at 2:41 PM, Peter Blaha
> wrote:

Yes, you are right.

Q(U) and Q(UE) is the contribution according the the basis set:

psi= (Alm u(r) + Blm ue(r)) Ylm; where ue is the energy derivative of u



On 04/29/2016 05:57 AM, Yundi Quan wrote:

Hi,
How to understand the following lines in output2? I assume that
QINSID
is the charge inside atomic spheres for each orbital quantum number
l=0,1,2,3. What is Q(U) and Q(UE). At the end, there is QOUT.
Does it
stand for the wave function in the interstitial region? Are all
these
numbers supposed to sum up to 100?

 L= 0 L= 1   PX:  PY:  PZ:L= 2
 DZ2:
DX2Y2: DXY: DXZ: DYZ:L= 3
   QINSID:   2.3073   8.3872   0.   0.   8.3871
  1.3057   1.2385
0.0011   0.0507   0.0066   0.0088   0.0447
   Q(U)  :   0.2010   8.3780   0.   0.   8.3780
  0.0010   0.0010
0.   0.   0.   0.   0.0450
   Q(UE) :   0.0060   0.0090   0.   0.   0.0090
  0.0160   0.0150
0.   0.0010   0.   0.   0.


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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
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A-1060 Vienna
Austria
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Re: [Wien] format of output2

2016-04-29 Thread Yundi Quan
Is it a red flag if  QOUT  is99.7877? I did a spin polarized soc
calculation for a system with time reversal symmetry. In case.output2up,
one of the bands have QOUT of 99.7877. Is the QOUT in case.output2up file
simply 1-QIN, i.e. QOUT has contributions from spin up interstitial wave
function and spin down both atomic sphere and interstitial?
Thanks.

On Fri, Apr 29, 2016 at 2:41 PM, Peter Blaha 
wrote:

> Yes, you are right.
>
> Q(U) and Q(UE) is the contribution according the the basis set:
>
> psi= (Alm u(r) + Blm ue(r)) Ylm; where ue is the energy derivative of u
>
>
>
> On 04/29/2016 05:57 AM, Yundi Quan wrote:
>
>> Hi,
>> How to understand the following lines in output2? I assume that QINSID
>> is the charge inside atomic spheres for each orbital quantum number
>> l=0,1,2,3. What is Q(U) and Q(UE). At the end, there is QOUT. Does it
>> stand for the wave function in the interstitial region? Are all these
>> numbers supposed to sum up to 100?
>>
>> L= 0 L= 1   PX:  PY:  PZ:L= 2  DZ2:
>>DX2Y2: DXY: DXZ: DYZ:L= 3
>>   QINSID:   2.3073   8.3872   0.   0.   8.3871   1.3057   1.2385
>>0.0011   0.0507   0.0066   0.0088   0.0447
>>   Q(U)  :   0.2010   8.3780   0.   0.   8.3780   0.0010   0.0010
>>0.   0.   0.   0.   0.0450
>>   Q(UE) :   0.0060   0.0090   0.   0.   0.0090   0.0160   0.0150
>>0.   0.0010   0.   0.   0.
>>
>>
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>> 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
> --
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Re: [Wien] format of output2

2016-04-29 Thread Peter Blaha

Yes, you are right.

Q(U) and Q(UE) is the contribution according the the basis set:

psi= (Alm u(r) + Blm ue(r)) Ylm; where ue is the energy derivative of u


On 04/29/2016 05:57 AM, Yundi Quan wrote:

Hi,
How to understand the following lines in output2? I assume that QINSID
is the charge inside atomic spheres for each orbital quantum number
l=0,1,2,3. What is Q(U) and Q(UE). At the end, there is QOUT. Does it
stand for the wave function in the interstitial region? Are all these
numbers supposed to sum up to 100?

L= 0 L= 1   PX:  PY:  PZ:L= 2  DZ2:
   DX2Y2: DXY: DXZ: DYZ:L= 3
  QINSID:   2.3073   8.3872   0.   0.   8.3871   1.3057   1.2385
   0.0011   0.0507   0.0066   0.0088   0.0447
  Q(U)  :   0.2010   8.3780   0.   0.   8.3780   0.0010   0.0010
   0.   0.   0.   0.   0.0450
  Q(UE) :   0.0060   0.0090   0.   0.   0.0090   0.0160   0.0150
   0.   0.0010   0.   0.   0.


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--
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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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