subject:"\[Pw_forum\] Ti4\+ Pseudopotential"

Re: [Pw_forum] Ti4+ Pseudopotential

2016-08-30 Thread Manu Hegde

Dear Thomas,
Thank you very much. I will have a look.
Thanks and Regards,
Manu

On Tue, Aug 30, 2016 at 5:49 AM, Thomas Brumme 
wrote:

> Dear Manu,
>
> first of all, please note that I'm not an expert in pseudopotential
> creation! Anyway...
>
> If I use the input of the pslibrary 1.0 as a starting point, I have no
> problems in creating a pseudo...
> The logarithmic derivatives look fine, there are no ghosts and also the
> energies are ok... Yet, just ok...
> The transferability will be not so good as the difference between the
> all-electron calculation and the
> ps one for the normal, uncharged groundstate of Ti shows a difference of
> about 1 mRy for the states
> of the n=3 shell and also the 3s states for the +2 charged state is off by
> 1 mRy... Yet, these are
> semi-core states and maybe you're not interested in them...
>
> I think that it is always better to include all states of one shell
> (except maybe f-states) even if there are
> not occupied... In fact, even if the 3d shell is empty for the +4
> oxidation state, it is lower in energy than
> the 4s and 4p... Not including it in the pseudo makes not sense...
>
> Maybe you should try using not the +4 state to create the pseudo... Maybe
> the +2 or the normal state
> gives in the end better energies AND transferability... Or try changing
> the radii... Or wait until someone
> with more knowledge in the creation of pseudos answers :)
>
> Anyway, here the input I used:
>
>  &input
>title='Ti d',
>zed=22.0,
>rel=1,
>config='[Ar] 3d0.0 4s0 4p0',
>iswitch=3,
>dft='PBE'
>nld=5,
>rlderiv=2.0,
>eminld=-14,
>emaxld=2,
>deld=0.012d0,
>  /
>  &inputp
>lpaw=.true.,
>pseudotype=3,
>file_pseudopw='Ti.pbe-spn-kjpaw.UPF',
>author='ADC modified by TB',
>lloc=-1,
>rcloc=1.6,
>which_augfun='BESSEL',
>rmatch_augfun_nc=.true.,
>nlcc=.true.,
>new_core_ps=.true.,
>rcore=0.7,
>tm=.true.
>lgipaw_reconstruction=.true.
>use_paw_as_gipaw=.true.
>  /
> 6
> 3S  1  0  2.00  0.00  0.85  1.30  0.0
> 4S  2  0  0.00  0.00  0.85  1.30  0.0
> 3P  2  1  6.00  0.00  0.85  1.60  0.0
> 4P  3  1  0.00  0.00  0.85  1.60  0.0
> 3D  3  2  0.00  0.00  0.85  1.50  0.0
> 3D  3  2  0.00  0.05  0.85  1.50  0.0
>
>
> and the input for the test:
>
>
>  &input
>title='Ti d',
>zed=22.0,
>rel=1,
>config='[Ar] 3d0.0 4s0 4p0',
>iswitch=2,
>dft='PBE'
>  /
> &test
> file_pseudo='Ti.pbe-spn-kjpaw.UPF',
> nconf=3
> configts(1)='3s2 3p6 3d0 4s0 4p0'
> configts(2)='3s2 3p6 3d2 4s2 4p0'
> configts(3)='3s2 3p6 3d0 4s2 4p0'
> ecutmin=50, ecutmax=200, decut=25
> rm=100
> /
>
> Regards
>
> Thomas
>
>
>
>
> On 08/29/2016 07:05 PM, Manu Hegde wrote:
>
> Hi Thomas,
> Here is my input file, I have modified the EPFL-THEOS one. I have attached
> both input and test file (out put). But I found a pw-91 GGA, one which is
> verified by Paolo. It has a valence configuration of [Ar] 3d2 4s0, which is
> close to Ti4+. I started using the same.
>
> One I have attached is PBE and my relax calculations did not converge.
>
> Regards,
> Manu
> (University of Waterloo)
>
> On Mon, Aug 29, 2016 at 7:21 AM, Paolo Giannozzi 
> wrote:
>
>> On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme > > wrote:
>>
>>
>>> I would say, that it is usually a bad sign if there are nodes which
>>> shouldn't be there, but I could be wrong...
>>>
>> ... but you aren't: pseudized atomic wavefunctions should be nodeless
>>
>> Paolo
>>
>> On 08/27/2016 09:06 PM, Manu Hegde wrote:
>>
>>> Hello All,
>>> Posting again there was a typo.
>>> I am trying to generate Ti pseudopotential with oxidation state *+4*. I
>>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
>>> When I did the PP test, i found this warning
>>>Warning: n=1, l=0 expected 0 nodes, found 3
>>>Setting wfc to zero for this iteration
>>>
>>> Is it okay to use this PP for further calculations?
>>>
>>> Thank You,
>>>
>>> Manu
>>>
>>> (University of Waterloo)
>>>
>>> On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde  wrote:
>>>
 Hello All,

 I am trying to generate Ti pseudopotential with oxidation state +5. I
 have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
 When I did the PP test, i found this warning
Warning: n=1, l=0 expected 0 nodes, found 3
Setting wfc to zero for this iteration

 Is it okay to use this PP for further calculations?

 Thank You,

 Manu

 (University of Waterloo)

>>>
>>>
>>>
>>> ___
>>> Pw_forum mailing 
>>> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>>
>>> --
>>> Dr. rer. nat. Thomas Brumme
>>> Max Planck Institute for the Structure and Dynamics of Matter
>>> Luruper Chaussee 149
>>> 22761 Hamburg
>>>
>>> Tel:  +49 (0)40 8998 6557
>>>
>>> email: thomas.bru...@mpsd.mpg.de
>>>
>>> ___ Pw_forum mailing list
>>>

Re: [Pw_forum] Ti4+ Pseudopotential

2016-08-30 Thread Thomas Brumme


Dear Manu,

first of all, please note that I'm not an expert in pseudopotential 
creation! Anyway...


If I use the input of the pslibrary 1.0 as a starting point, I have no 
problems in creating a pseudo...
The logarithmic derivatives look fine, there are no ghosts and also the 
energies are ok... Yet, just ok...
The transferability will be not so good as the difference between the 
all-electron calculation and the
ps one for the normal, uncharged groundstate of Ti shows a difference of 
about 1 mRy for the states
of the n=3 shell and also the 3s states for the +2 charged state is off 
by 1 mRy... Yet, these are

semi-core states and maybe you're not interested in them...

I think that it is always better to include all states of one shell 
(except maybe f-states) even if there are
not occupied... In fact, even if the 3d shell is empty for the +4 
oxidation state, it is lower in energy than

the 4s and 4p... Not including it in the pseudo makes not sense...

Maybe you should try using not the +4 state to create the pseudo... 
Maybe the +2 or the normal state
gives in the end better energies AND transferability... Or try changing 
the radii... Or wait until someone

with more knowledge in the creation of pseudos answers :)

Anyway, here the input I used:

 &input
   title='Ti d',
   zed=22.0,
   rel=1,
   config='[Ar] 3d0.0 4s0 4p0',
   iswitch=3,
   dft='PBE'
   nld=5,
   rlderiv=2.0,
   eminld=-14,
   emaxld=2,
   deld=0.012d0,
 /
 &inputp
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='Ti.pbe-spn-kjpaw.UPF',
   author='ADC modified by TB',
   lloc=-1,
   rcloc=1.6,
   which_augfun='BESSEL',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=0.7,
   tm=.true.
   lgipaw_reconstruction=.true.
   use_paw_as_gipaw=.true.
 /
6
3S  1  0  2.00  0.00  0.85  1.30  0.0
4S  2  0  0.00  0.00  0.85  1.30  0.0
3P  2  1  6.00  0.00  0.85  1.60  0.0
4P  3  1  0.00  0.00  0.85  1.60  0.0
3D  3  2  0.00  0.00  0.85  1.50  0.0
3D  3  2  0.00  0.05  0.85  1.50  0.0


and the input for the test:


 &input
   title='Ti d',
   zed=22.0,
   rel=1,
   config='[Ar] 3d0.0 4s0 4p0',
   iswitch=2,
   dft='PBE'
 /
&test
file_pseudo='Ti.pbe-spn-kjpaw.UPF',
nconf=3
configts(1)='3s2 3p6 3d0 4s0 4p0'
configts(2)='3s2 3p6 3d2 4s2 4p0'
configts(3)='3s2 3p6 3d0 4s2 4p0'
ecutmin=50, ecutmax=200, decut=25
rm=100
/

Regards

Thomas



On 08/29/2016 07:05 PM, Manu Hegde wrote:

Hi Thomas,
Here is my input file, I have modified the EPFL-THEOS one. I have 
attached both input and test file (out put). But I found a pw-91 GGA, 
one which is verified by Paolo. It has a valence configuration of [Ar] 
3d2 4s0, which is close to Ti4+. I started using the same.


One I have attached is PBE and my relax calculations did not converge.

Regards,
Manu
(University of Waterloo)

On Mon, Aug 29, 2016 at 7:21 AM, Paolo Giannozzi 
mailto:p.gianno...@gmail.com>> wrote:


On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme
mailto:thomas.bru...@mpsd.mpg.de>> wrote:

I would say, that it is usually a bad sign if there are nodes
which shouldn't be there, but I could be wrong...

... but you aren't: pseudized atomic wavefunctions should be nodeless

Paolo

On 08/27/2016 09:06 PM, Manu Hegde wrote:


Hello All,
Posting again there was a typo.
I am trying to generate Ti pseudopotential with oxidation
state *+4*. I have assumed valelnce electronic configurations
as ''[Ar] 3d0.0 4s0 4p0''. When I did the PP test, i found
this warning
   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)

On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde
mailto:mhe...@uwaterloo.ca>> wrote:

Hello All,

I am trying to generate Ti pseudopotential with oxidation
state +5. I have assumed valelnce electronic
configurations as ''[Ar] 3d0.0 4s0 4p0''. When I did the
PP test, i found this warning
   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)




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-- 
Dr. rer. nat. Thomas Brumme

Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:+49 (0)40 8998 6557 

email:thomas.bru...@mpsd.mpg.de 

___ Pw_f

Re: [Pw_forum] Ti4+ Pseudopotential

2016-08-29 Thread Manu Hegde

Hi Thomas,
Here is my input file, I have modified the EPFL-THEOS one. I have attached
both input and test file (out put). But I found a pw-91 GGA, one which is
verified by Paolo. It has a valence configuration of [Ar] 3d2 4s0, which is
close to Ti4+. I started using the same.

One I have attached is PBE and my relax calculations did not converge.

Regards,
Manu
(University of Waterloo)

On Mon, Aug 29, 2016 at 7:21 AM, Paolo Giannozzi 
wrote:

> On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme 
> wrote:
>
>
>> I would say, that it is usually a bad sign if there are nodes which
>> shouldn't be there, but I could be wrong...
>>
> ... but you aren't: pseudized atomic wavefunctions should be nodeless
>
> Paolo
>
> On 08/27/2016 09:06 PM, Manu Hegde wrote:
>
>> Hello All,
>> Posting again there was a typo.
>> I am trying to generate Ti pseudopotential with oxidation state *+4*. I
>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
>> When I did the PP test, i found this warning
>>Warning: n=1, l=0 expected 0 nodes, found 3
>>Setting wfc to zero for this iteration
>>
>> Is it okay to use this PP for further calculations?
>>
>> Thank You,
>>
>> Manu
>>
>> (University of Waterloo)
>>
>> On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde  wrote:
>>
>>> Hello All,
>>>
>>> I am trying to generate Ti pseudopotential with oxidation state +5. I
>>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
>>> When I did the PP test, i found this warning
>>>Warning: n=1, l=0 expected 0 nodes, found 3
>>>Setting wfc to zero for this iteration
>>>
>>> Is it okay to use this PP for further calculations?
>>>
>>> Thank You,
>>>
>>> Manu
>>>
>>> (University of Waterloo)
>>>
>>
>>
>>
>> ___
>> Pw_forum mailing 
>> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>> Dr. rer. nat. Thomas Brumme
>> Max Planck Institute for the Structure and Dynamics of Matter
>> Luruper Chaussee 149
>> 22761 Hamburg
>>
>> Tel:  +49 (0)40 8998 6557
>>
>> email: thomas.bru...@mpsd.mpg.de
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>> 
>
> 
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


test1.ld1.in
Description: Binary data


test123.ld1.out
Description: Binary data
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Re: [Pw_forum] Ti4+ Pseudopotential

2016-08-29 Thread Paolo Giannozzi

On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme 
wrote:


> I would say, that it is usually a bad sign if there are nodes which
> shouldn't be there, but I could be wrong...
>
... but you aren't: pseudized atomic wavefunctions should be nodeless

Paolo

On 08/27/2016 09:06 PM, Manu Hegde wrote:

> Hello All,
> Posting again there was a typo.
> I am trying to generate Ti pseudopotential with oxidation state *+4*. I
> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
> When I did the PP test, i found this warning
>Warning: n=1, l=0 expected 0 nodes, found 3
>Setting wfc to zero for this iteration
>
> Is it okay to use this PP for further calculations?
>
> Thank You,
>
> Manu
>
> (University of Waterloo)
>
> On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde  wrote:
>
>> Hello All,
>>
>> I am trying to generate Ti pseudopotential with oxidation state +5. I
>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
>> When I did the PP test, i found this warning
>>Warning: n=1, l=0 expected 0 nodes, found 3
>>Setting wfc to zero for this iteration
>>
>> Is it okay to use this PP for further calculations?
>>
>> Thank You,
>>
>> Manu
>>
>> (University of Waterloo)
>>
>
>
>
> ___
> Pw_forum mailing 
> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Dr. rer. nat. Thomas Brumme
> Max Planck Institute for the Structure and Dynamics of Matter
> Luruper Chaussee 149
> 22761 Hamburg
>
> Tel:  +49 (0)40 8998 6557
>
> email: thomas.bru...@mpsd.mpg.de
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> 


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Re: [Pw_forum] Ti4+ Pseudopotential

2016-08-29 Thread Thomas Brumme


Dear Manu,

I would say, that it is usually a bad sign if there are nodes which 
shouldn't be there, but I could be wrong...
In general, the user manual of the atomic code already gives a nice 
overview. Important question would be:


Are the eigenenergies well reproduced, especially for the state you want?
How do the logarithmic derivatives look like?
What about ghost states?

Note, that the pseudo could be too biased if you use +4 state to create 
it; it is definitely less transferable...

Can you provide your input?

Regards

Thomas


On 08/27/2016 09:06 PM, Manu Hegde wrote:

Hello All,
Posting again there was a typo.
I am trying to generate Ti pseudopotential with oxidation state *+4*. 
I have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 
4p0''. When I did the PP test, i found this warning

   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)

On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde > wrote:


Hello All,

I am trying to generate Ti pseudopotential with oxidation state
+5. I have assumed valelnce electronic configurations as ''[Ar]
3d0.0 4s0 4p0''. When I did the PP test, i found this warning
   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)




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--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: thomas.bru...@mpsd.mpg.de

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Re: [Pw_forum] Ti4+ Pseudopotential

2016-08-27 Thread Manu Hegde

Hello All,
Posting again there was a typo.
I am trying to generate Ti pseudopotential with oxidation state *+4*. I
have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
When I did the PP test, i found this warning
   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)

On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde  wrote:

> Hello All,
>
> I am trying to generate Ti pseudopotential with oxidation state +5. I have
> assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. When
> I did the PP test, i found this warning
>Warning: n=1, l=0 expected 0 nodes, found 3
>Setting wfc to zero for this iteration
>
> Is it okay to use this PP for further calculations?
>
> Thank You,
>
> Manu
>
> (University of Waterloo)
>
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[Pw_forum] Ti4+ Pseudopotential

2016-08-27 Thread Manu Hegde

Hello All,

I am trying to generate Ti pseudopotential with oxidation state +5. I have
assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''. When
I did the PP test, i found this warning
   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)
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Re: [Pw_forum] Ti4+ Pseudopotential

Re: [Pw_forum] Ti4+ Pseudopotential

Re: [Pw_forum] Ti4+ Pseudopotential

Re: [Pw_forum] Ti4+ Pseudopotential

Re: [Pw_forum] Ti4+ Pseudopotential

Re: [Pw_forum] Ti4+ Pseudopotential

[Pw_forum] Ti4+ Pseudopotential

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