[Pw_forum] Ti4+ Pseudopotential
Thomas Brumme
thomas.brumme at mpsd.mpg.de
Tue Aug 30 11:49:46 CEST 2016
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
> <p.giannozzi at gmail.com <mailto:p.giannozzi at gmail.com>> wrote:
>
> On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme
> <thomas.brumme at mpsd.mpg.de <mailto:thomas.brumme at 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
>> <mhegde at uwaterloo.ca <mailto:mhegde at 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 <tel:%2B49%20%280%2940%208998%206557>
>
> email:Thomas.Brumme at mpsd.mpg.de <mailto:Thomas.Brumme at mpsd.mpg.de>
>
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> 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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--
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.Brumme at mpsd.mpg.de
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