Re: [Pw_forum] Problem with ld1.x

[elchatz]

Dear Giuseppe Mattioli,

It was my impression that if I put the Mo 3d state in the valence and  
then somehow remove one electron during minimization, I could relax  
the core hole too. I guess this is not possible.

I will probably take your advice on all-electron calculations.


Thank you.


Quoting Giuseppe Mattioli :

> Dear Eleni
>
>> The point of putting the 3d state into the valence is so that I can
>> perform electronic minimization with a core-hole.
>
> I don't understand this statement. In plane wave calculations you
> cannot place a core hole in a valence shell. You can embed the core
> hole within the pseudopotential instead. It is quite easy in the case
> of the K edge (1s core hole). You can find a lot of "1sstar"
> preudopotential in the online library, generated for XPS calculations.
> It is not at all straightforward in the case of a shell with l>0,
> where a proper treatment would imply a fully relativistic (i.e., with
> spin-orbit coupling) all-electron calculation.
> HTH
> Giuseppe
>
> Quoting elch...@auth.gr:
>
>> Dear Lorenzo Paulatto,
>>
>> The point of putting the 3d state into the valence is so that I can
>> perform electronic minimization with a core-hole.
>>
>> I am using two starting configurations provided by pslibrary. One of
>> them is actually the one you suggested.
>>
>> --
>>
>>   
>> title='Mo',
>> zed=42.,
>> rel=1,
>> config='[Ar] 3d10 4s2 4p6 4d5.0 5s1 5p0',
>> iswitch=3,
>> dft='PZ',
>> nld=3
>>   /
>>   
>> pseudotype=3,
>> file_pseudopw='Mo.spn-rrkjus_psl.UPF',
>> lloc=-1,  ! Specifies which l component is chosen as the local
>> component of the pseudopotential
>> rcloc=1.4, ! Matching radius for local pseudopotential
>> which_augfun='PSQ',
>> rmatch_augfun_nc=.true.,
>> nlcc=.true.,
>> new_core_ps=.true.,
>> rcore=1.0,  ! Matching radius (a.u.) for the smoothing of the
>> core charge.
>> tm=.true.
>>   /
>> 7
>> 4S  1  0  2.00  0.00  0.95  1.30  0.0
>> 5S  2  0  1.00  0.00  0.95  1.30  0.0
>> 4P  2  1  6.00  0.00  0.95  1.70  0.0
>> 5P  3  1  0.00  0.00  0.95  1.70  0.0
>> 3D  3  2 10.00  0.00  0.95  1.30  0.0
>> 4D  3  2  5.00  0.00  0.95  1.70  0.0
>> 4D  3  2 -2.00  0.30  0.95  1.70  0.0
>> ---
>>
>>
>>
>>
>>
>>
>> Quoting Lorenzo Paulatto :
>>
>>> On 30/01/18 10:52, elch...@auth.gr wrote:
 So, I have tried different options and I can't seem to make a nodeless
 PS for the 3d state:

 s(3D/3D) =  1.00   =   0.4155   =0.2077  r(max) =   0.3206
>>>
>>> I do not understand your question, the 3d state is very deep in energy,
>>> already nodeless in the all-electron calculation, very localized. It is
>>> pointless to put it in valence, and difficult to make it *not* nodeless.
>>>
>>> Please attach your input file, if you want a more meaningful answer.
>>> Also, I repeat, you should try to start from an existing input
>>> configuration. You can find the input at the beginning of UPF files
>>> generated by ld1, like this one, with semi-core in valence:
>>> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-spn-rrkjus_psl.0.2.UPF
>>>
>>>
>>> --
>>> Lorenzo Paulatto - Paris
>>> ___
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>>
>>
>>
>> --
>> Dr. Eleni Chatzikyriakou
>> Computational Physics lab
>> Aristotle University of Thessaloniki
>> elch...@auth.gr - tel:+30 2310 998109
>>
>> ___
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>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: 
>
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Computational Physics lab
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Re: [Pw_forum] Problem with ld1.x

[Giuseppe Mattioli]

Dear Eleni

> The point of putting the 3d state into the valence is so that I can
> perform electronic minimization with a core-hole.

I don't understand this statement. In plane wave calculations you  
cannot place a core hole in a valence shell. You can embed the core  
hole within the pseudopotential instead. It is quite easy in the case  
of the K edge (1s core hole). You can find a lot of "1sstar"  
preudopotential in the online library, generated for XPS calculations.  
It is not at all straightforward in the case of a shell with l>0,  
where a proper treatment would imply a fully relativistic (i.e., with  
spin-orbit coupling) all-electron calculation.
HTH
Giuseppe

Quoting elch...@auth.gr:

> Dear Lorenzo Paulatto,
>
> The point of putting the 3d state into the valence is so that I can
> perform electronic minimization with a core-hole.
>
> I am using two starting configurations provided by pslibrary. One of
> them is actually the one you suggested.
>
> --
>
>   
> title='Mo',
> zed=42.,
> rel=1,
> config='[Ar] 3d10 4s2 4p6 4d5.0 5s1 5p0',
> iswitch=3,
> dft='PZ',
> nld=3
>   /
>   
> pseudotype=3,
> file_pseudopw='Mo.spn-rrkjus_psl.UPF',
> lloc=-1,  ! Specifies which l component is chosen as the local
> component of the pseudopotential
> rcloc=1.4, ! Matching radius for local pseudopotential
> which_augfun='PSQ',
> rmatch_augfun_nc=.true.,
> nlcc=.true.,
> new_core_ps=.true.,
> rcore=1.0,  ! Matching radius (a.u.) for the smoothing of the  
> core charge.
> tm=.true.
>   /
> 7
> 4S  1  0  2.00  0.00  0.95  1.30  0.0
> 5S  2  0  1.00  0.00  0.95  1.30  0.0
> 4P  2  1  6.00  0.00  0.95  1.70  0.0
> 5P  3  1  0.00  0.00  0.95  1.70  0.0
> 3D  3  2 10.00  0.00  0.95  1.30  0.0
> 4D  3  2  5.00  0.00  0.95  1.70  0.0
> 4D  3  2 -2.00  0.30  0.95  1.70  0.0
> ---
>
>
>
>
>
>
> Quoting Lorenzo Paulatto :
>
>> On 30/01/18 10:52, elch...@auth.gr wrote:
>>> So, I have tried different options and I can't seem to make a nodeless
>>> PS for the 3d state:
>>>
>>> s(3D/3D) =  1.00   =   0.4155   =0.2077  r(max) =   0.3206
>>
>> I do not understand your question, the 3d state is very deep in energy,
>> already nodeless in the all-electron calculation, very localized. It is
>> pointless to put it in valence, and difficult to make it *not* nodeless.
>>
>> Please attach your input file, if you want a more meaningful answer.
>> Also, I repeat, you should try to start from an existing input
>> configuration. You can find the input at the beginning of UPF files
>> generated by ld1, like this one, with semi-core in valence:
>> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-spn-rrkjus_psl.0.2.UPF
>>
>>
>> --
>> Lorenzo Paulatto - Paris
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elch...@auth.gr - tel:+30 2310 998109
>
> ___
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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Re: [Pw_forum] Problem with ld1.x

[elchatz]

Dear Lorenzo Paulatto,

The point of putting the 3d state into the valence is so that I can  
perform electronic minimization with a core-hole.

I am using two starting configurations provided by pslibrary. One of  
them is actually the one you suggested.

--

  
title='Mo',
zed=42.,
rel=1,
config='[Ar] 3d10 4s2 4p6 4d5.0 5s1 5p0',
iswitch=3,
dft='PZ',
nld=3
  /
  
pseudotype=3,
file_pseudopw='Mo.spn-rrkjus_psl.UPF',
lloc=-1,  ! Specifies which l component is chosen as the local  
component of the pseudopotential
rcloc=1.4, ! Matching radius for local pseudopotential
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.0,  ! Matching radius (a.u.) for the smoothing of the core charge.
tm=.true.
  /
7
4S  1  0  2.00  0.00  0.95  1.30  0.0
5S  2  0  1.00  0.00  0.95  1.30  0.0
4P  2  1  6.00  0.00  0.95  1.70  0.0
5P  3  1  0.00  0.00  0.95  1.70  0.0
3D  3  2 10.00  0.00  0.95  1.30  0.0
4D  3  2  5.00  0.00  0.95  1.70  0.0
4D  3  2 -2.00  0.30  0.95  1.70  0.0
---






Quoting Lorenzo Paulatto :

> On 30/01/18 10:52, elch...@auth.gr wrote:
>> So, I have tried different options and I can't seem to make a nodeless
>> PS for the 3d state:
>>
>> s(3D/3D) =  1.00   =   0.4155   =0.2077  r(max) =   0.3206
>
> I do not understand your question, the 3d state is very deep in energy,
> already nodeless in the all-electron calculation, very localized. It is
> pointless to put it in valence, and difficult to make it *not* nodeless.
>
> Please attach your input file, if you want a more meaningful answer.
> Also, I repeat, you should try to start from an existing input
> configuration. You can find the input at the beginning of UPF files
> generated by ld1, like this one, with semi-core in valence:
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-spn-rrkjus_psl.0.2.UPF
>
>
> --
> Lorenzo Paulatto - Paris
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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Re: [Pw_forum] Problem with ld1.x

[Lorenzo Paulatto]

On 30/01/18 10:52, elch...@auth.gr wrote:
> So, I have tried different options and I can't seem to make a nodeless
> PS for the 3d state:
> 
> s(3D/3D) =  1.00   =   0.4155   =0.2077  r(max) =   0.3206

I do not understand your question, the 3d state is very deep in energy, 
already nodeless in the all-electron calculation, very localized. It is 
pointless to put it in valence, and difficult to make it *not* nodeless.

Please attach your input file, if you want a more meaningful answer. 
Also, I repeat, you should try to start from an existing input 
configuration. You can find the input at the beginning of UPF files 
generated by ld1, like this one, with semi-core in valence:
http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-spn-rrkjus_psl.0.2.UPF


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Re: [Pw_forum] Problem with ld1.x

[elchatz]

Ok, I am closer to understanding the difference between projectors,  
unoccupied states and bound/unbound states.

So, I have tried different options and I can't seem to make a nodeless  
PS for the 3d state:

---
  Warning: n=3, l=2 expected 0 nodes, found 1
Setting wfc to zero for this iteration
(This warning will only be printed once per wavefunction)
---

And since I see in my output the energy and special extension  
'peculiarities' of the 3d state as in Paolo Giannozzi's tutorial:


s(1S/1S) =  1.00   =   0.0352   =0.0017  r(max) =   0.0229
s(2S/2S) =  1.00   =   0.1539   =0.0279  r(max) =   0.1303
s(2P/2P) =  1.00   =   0.1340   =0.0220  r(max) =   0.1041
s(3S/3S) =  1.00   =   0.4297   =0.2116  r(max) =   0.3819
s(3P/3P) =  1.00   =   0.4312   =0.2165  r(max) =   0.3771
s(4S/4S) =  1.00   =   1.1027   =1.3794  r(max) =   0.9874
s(4P/4P) =  1.00   =   1.2284   =1.7316  r(max) =   1.0643
s(3D/3D) =  1.00   =   0.4155   =0.2077  r(max) =   0.3206
s(4D/4D) =  1.00   =   1.7989   =3.9209  r(max) =   1.3496
s(5S/5S) =  1.00   =   3.1133   =   10.9492  r(max) =   2.7178
s(5P/5P) =  1.00   =   3.8857   =   17.1277  r(max) =   3.3613

  1 0 1S 1( 2.00) -1455.6680  -727.8340-19805.3703
  2 0 2S 1( 2.00)  -206.2934  -103.1467 -2806.7649
  2 1 2P 1( 6.00)  -184.6412   -92.3206 -2512.1715
  3 0 3S 1( 2.00)   -35.6967   -17.8483  -485.6778
  3 1 3P 1( 6.00)   -28.6019   -14.3010  -389.1492
  4 0 4S 1( 2.00)-5.4732-2.7366   -74.4663
  4 1 4P 1( 6.00)-3.5649-1.7825   -48.5034
  3 2 3D 1(10.00)   -17.0205-8.5102  -231.5751
  4 2 4D 1( 4.00)-0.9536-0.4768   -12.9742
  5 0 5S 1( 1.00)-0.8298-0.4149   -11.2899
  5 1 5P 1( 0.00)-0.5082-0.2541-6.9150
-

So, I was wondering how a multiple projector configuration would look  
like in the input file. Do you have any examples?


Regards,

Eleni




Quoting Lorenzo Paulatto :

> On 26/01/18 14:54, elch...@auth.gr wrote:
>>
>> So, one final question: If I need to include an unoccupied 3d state in
>> the pseudo-orbitals list, even though I already have the Kr 3d10, does
>> that need to be mentioned explicitly in the all-electron list too?
>>
>
> No, but if you put an unoccupied 3d, when the ground state configuration
> has a 3d with 10 electrons, you're not going to get much further. If you
> want to specify an additional empty d orbital, it will have to be 4d,
> you'll have to specify it as "4d-1" in config (i.e. reserve the name 4d,
> but do not compute it) and like this is the pseudo configuration:
>
> 4D 3 2  0.00 nrg rcut rcutus
>
> Where rng is important (because there is no eigenvalue), and "3 2" means
> that this state, while called 4D, is going to be without nodes
>
> --
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Computational Physics lab
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elch...@auth.gr - tel:+30 2310 998109

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Re: [Pw_forum] Problem with ld1.x

[Lorenzo Paulatto]

On 26/01/18 14:54, elch...@auth.gr wrote:
> 
> So, one final question: If I need to include an unoccupied 3d state in
> the pseudo-orbitals list, even though I already have the Kr 3d10, does
> that need to be mentioned explicitly in the all-electron list too?
> 

No, but if you put an unoccupied 3d, when the ground state configuration 
has a 3d with 10 electrons, you're not going to get much further. If you 
want to specify an additional empty d orbital, it will have to be 4d, 
you'll have to specify it as "4d-1" in config (i.e. reserve the name 4d, 
but do not compute it) and like this is the pseudo configuration:

4D 3 2  0.00 nrg rcut rcutus

Where rng is important (because there is no eigenvalue), and "3 2" means 
that this state, while called 4D, is going to be without nodes

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Re: [Pw_forum] Problem with ld1.x

[Lorenzo Paulatto]

On 26/01/18 14:36, elch...@auth.gr wrote:
> So, to be clear, when you say all-electron list you mean this:
> 
> config='[Kr] 4d5 5s1'
> 

yes


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Re: [Pw_forum] Problem with ld1.x

[elchatz]

Ok, now I get it. I needed to include a 5p0 state that the pslibrary  
suggests in the all-electron list.

The calculation has been completed with just one warning:

Warning: n=3, l=2 expected 0 nodes, found 1
Setting wfc to zero for this iteration
(This warning will only be printed once per wavefunction)


So, one final question: If I need to include an unoccupied 3d state in  
the pseudo-orbitals list, even though I already have the Kr 3d10, does  
that need to be mentioned explicitly in the all-electron list too?







Quoting Lorenzo Paulatto :

> it means that one of the orbitals you put in the pseudo configuration,
> was not computed in the all-electron calculation. Every label that
> appears in the list of the pseudo-orbitals must also appear in the
> all-electron list, if for some reason it cannot be computed (i.e.
> because it is not bound) you can specify negative occupation to skip it.
>
> hth
>
> p.s. Molybdenum is a really hard case, I recommend:
> 1. you use a pseudo from an online library instead, unless you have a
> really good reason (pslibrary, GBRV,..)
> 2. you start from an existing input file, i.e. from the pslibrary
> 3. you brew a big cup of coffee
> 4. you test it properly
>
> On 26/01/18 14:07, elch...@auth.gr wrote:
>> Hello all,
>>
>> I am having a hard time understanding this error in ld1.x
>>
>>
>> %%
>>Error in routine ld1_setup (4):
>>no all electron for this ps
>>
>> %%
>>
>> I am trying to create a US pseudopotential for Mo. The all-electron
>> runs ok on its own with the following configuration:
>>
>>
>>  title='Mo',
>>  zed=42.,
>>  rel=1,
>>  config='[Kr] 4d5 5s1',
>>  iswitch=1,
>>  dft='PZ'
>> /
>>
>> However, when I add the cards for PP generation, it fails giving the
>> previous error.
>>
>> I copied the configuration from pslibrary, but I have added the Mo 3d
>> states in the valence.
>>
>>
>>
>>
>>
>
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Re: [Pw_forum] Problem with ld1.x

[elchatz]

Thank you,

I have tried before with atomPAW, but I have given that up. It seems  
that there is more experience shared with ld1.x in the literature so I  
thought I should give it a try.

So, to be clear, when you say all-electron list you mean this:

config='[Kr] 4d5 5s1'

?




Quoting Lorenzo Paulatto :

> it means that one of the orbitals you put in the pseudo configuration,
> was not computed in the all-electron calculation. Every label that
> appears in the list of the pseudo-orbitals must also appear in the
> all-electron list, if for some reason it cannot be computed (i.e.
> because it is not bound) you can specify negative occupation to skip it.
>
> hth
>
> p.s. Molybdenum is a really hard case, I recommend:
> 1. you use a pseudo from an online library instead, unless you have a
> really good reason (pslibrary, GBRV,..)
> 2. you start from an existing input file, i.e. from the pslibrary
> 3. you brew a big cup of coffee
> 4. you test it properly
>
> On 26/01/18 14:07, elch...@auth.gr wrote:
>> Hello all,
>>
>> I am having a hard time understanding this error in ld1.x
>>
>>
>> %%
>>Error in routine ld1_setup (4):
>>no all electron for this ps
>>
>> %%
>>
>> I am trying to create a US pseudopotential for Mo. The all-electron
>> runs ok on its own with the following configuration:
>>
>>
>>  title='Mo',
>>  zed=42.,
>>  rel=1,
>>  config='[Kr] 4d5 5s1',
>>  iswitch=1,
>>  dft='PZ'
>> /
>>
>> However, when I add the cards for PP generation, it fails giving the
>> previous error.
>>
>> I copied the configuration from pslibrary, but I have added the Mo 3d
>> states in the valence.
>>
>>
>>
>>
>>
>
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Computational Physics lab
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elch...@auth.gr - tel:+30 2310 998109

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Re: [Pw_forum] Problem with ld1.x

[Lorenzo Paulatto]

it means that one of the orbitals you put in the pseudo configuration, 
was not computed in the all-electron calculation. Every label that 
appears in the list of the pseudo-orbitals must also appear in the 
all-electron list, if for some reason it cannot be computed (i.e. 
because it is not bound) you can specify negative occupation to skip it.

hth

p.s. Molybdenum is a really hard case, I recommend:
1. you use a pseudo from an online library instead, unless you have a 
really good reason (pslibrary, GBRV,..)
2. you start from an existing input file, i.e. from the pslibrary
3. you brew a big cup of coffee
4. you test it properly

On 26/01/18 14:07, elch...@auth.gr wrote:
> Hello all,
> 
> I am having a hard time understanding this error in ld1.x
> 
> 
> %%
>Error in routine ld1_setup (4):
>no all electron for this ps
> 
> %%
> 
> I am trying to create a US pseudopotential for Mo. The all-electron
> runs ok on its own with the following configuration:
> 
>
>  title='Mo',
>  zed=42.,
>  rel=1,
>  config='[Kr] 4d5 5s1',
>  iswitch=1,
>  dft='PZ'
> /
> 
> However, when I add the cards for PP generation, it fails giving the
> previous error.
> 
> I copied the configuration from pslibrary, but I have added the Mo 3d
> states in the valence.
> 
> 
> 
> 
> 

-- 
Lorenzo Paulatto - Paris
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[Pw_forum] Problem with ld1.x

[elchatz]

Hello all,

I am having a hard time understanding this error in ld1.x

   
%%
  Error in routine ld1_setup (4):
  no all electron for this ps
   
%%

I am trying to create a US pseudopotential for Mo. The all-electron  
runs ok on its own with the following configuration:

  
title='Mo',
zed=42.,
rel=1,
config='[Kr] 4d5 5s1',
iswitch=1,
dft='PZ'
/

However, when I add the cards for PP generation, it fails giving the  
previous error.

I copied the configuration from pslibrary, but I have added the Mo 3d  
states in the valence.





-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elch...@auth.gr - tel:+30 2310 998109

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[Pw_forum] problem using ld1.x

[Lorenzo Paulatto]

Dear Parwana,
if you set rel_dist to 'average', for a full-relativistic configuration,  
then the states with j=l-1/2 and those with j=l+1/2 will be filled with  
the same number of electrons **per orbital**.

More precisely (I'm reading from the code) if you 0<=N<=6 electrons in n  
orbital with l=L they will be split betwee the -1/2 and the +1/2 in the  
following way:

occ(L-1/2) = N * (2*L) / (2*(2*L+1))
occ(L+1/2) = N * (2*(2*L+1)) / (2*L)

which in your specific case gives 1.6 and 2.4 respectively.

The meaning is not really clear to me, but I also don't see the point of  
using rel_dist='average', so maybe it is clear to you.

regards

--

Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

[Pw_forum] problem using ld1.x

[HABIBI Parwana]

Dear all,

I am trying to build a relativistic USPP in order to check the spin-orbit 
effect on chromium.

Here is attached my input to create the USPP. However, when I run ld1.x, I get 
an error:


 Program LD1   v.4.1starts ...
 Today is 10Sep2010 at 15:50:24

 !!! WARNING !!!
 Message from routine ld1_readin:
 US requires at least two energies per channel 4S
 !!!

 %%
 from ld1_setup : error # 1
 all electron wfc corresponding to pseudo-state 4P not found
 %%

 stopping ...


Could you enlight me on that error?

Thank you,

Parwana HABIBI
Ph.D student,
CEA-Saclay,
DSM/IRAMIS/SPCSI

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