[Pw_forum] CP Help

[Amar Singh]

Dear Friends,​I am trying to understand CP-MD to optimize a structure at room 
temperature. Right now, I am struggling to understand the parameters like 
emass, emass cutoff, ion velocities and nrb etc and how to optimize (decide) 
their best possible values for a certain case. I would be thankful if anyone 
can suggest some reference for it, as I have already gone through CP user guide 
and few I/P files available online, which only use certain values of these 
parameters to run different examples.thanksAmar​DMGR, Chennai.___
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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
>> ___
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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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[Pw_forum] Error computing cholesky

[Денис Завелев]

Hello!

I am trying to make relax computation of some cluster using PWSCF 6.1 (svn rev. 
13369) on JSCC RAS supercomputer.
I start relax with max_seconds determined, then it stops after reaching defined 
time value, so I edit .in file and set restart_mode='restart' instead of 
'from_scratch" and start the computation again.
I am getting the following error message:

from rdiaghg : error # 114
problems computing cholesky

If I simply extract last geometry from .out, clear tempdir and start new 
computation with restart_mode='from_scratch', it works fine.
Though with previous tasks I already used such restarts and all was OK.

What am I doing wrong?



Best regards,
Denis E. Zavelev
Researcher, PhD Chem.
Laboratory of catalytic nanotechnologies
TIPS RAS
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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


-- 
Lorenzo Paulatto - Paris
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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
>
> --
> 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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