subject:"Re\: \[QE\-users\] wrong offset"

Re: [QE-users] wrong offset

2020-11-21 Thread Timrov Iurii

> Would any pseudo of the ONCV_PBE collection give the same result?

It is possible to regenerate ONCV pseudopotentials and include atomic functions 
in the pseudpotential file, and the PW code will work.

> Would any norm-conserving pseudo behave in the same way?

It depends whether those pseudos contain or not the atomic functions. For 
example, in the PseudoDOJO library the NC PPs contain the atomic functions.

Greetings,

Iurii

--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of José Carlos 
Conesa Cegarra 
Sent: Thursday, November 19, 2020 1:48:20 PM
To: Paolo Giannozzi; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] wrong offset

Thanks for the indication. Would any pseudo of the ONCV_PBE collection give the 
same result? Would any norm-conserving pseudo behave in the same way?

all hte best,

José C. Conesa

El 19/11/2020 a las 10:21, Paolo Giannozzi escribió:
On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa 
mailto:jccon...@icp.csic.es>> wrote:

  Error in routine offset_atom_wfc (1):
  wrong offset
Which may be the reason?

V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions

Paolo
--
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

--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766
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Re: [QE-users] wrong offset

2020-11-19 Thread José Carlos Conesa Cegarra

Thanks for the indication. Would any pseudo of the ONCV_PBE collection 
give the same result? Would any norm-conserving pseudo behave in the 
same way?


all hte best,

José C. Conesa

El 19/11/2020 a las 10:21, Paolo Giannozzi escribió:
On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa > wrote:


  Error in routine offset_atom_wfc (1):
  wrong offset

Which may be the reason?


V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions

Paolo
--
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


--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766

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Re: [QE-users] wrong offset

2020-11-19 Thread Paolo Giannozzi

On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa 
wrote:


>   Error in routine offset_atom_wfc (1):
>   wrong offset
>
Which may be the reason?
>

V_ONCV_PBE_FR-1.9.UPF contains no atomic wavefunctions

Paolo
-- 
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: [QE-users] wrong offset

2020-11-19 Thread Timrov Iurii

Dear José,


>V_ONCV_PBE_FR-1.0.upf


This pseudpotential does not contain the atomic functions, I think, and that is 
why you have this error message.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of José C. 
Conesa 
Sent: Thursday, November 19, 2020 10:12:09 AM
To: users@lists.quantum-espresso.org
Subject: [QE-users] wrong offset

Dear all,

Using pw.x of qe-6.6 I have found the following error message:

%%
  Error in routine offset_atom_wfc (1):
  wrong offset
  %%
  stopping ...

The input file was the following:

&CONTROL
title='VSn11Ge12N32'
calculation='scf'
prefix = 'VGeSnN4'
outdir = './tmp'
etot_conv_thr = 1.0D-5
pseudo_dir = '/home/icp/jcconesa/espresso/sg15_oncv_upf_2020-02-06'
/

&SYSTEM
space_group=155, rhombohedral=.TRUE.
A=8.7018, B=8.7018, C=8.7018
cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742
nat=13, ntyp=4
occupations ='smearing', degauss= 0.003
starting_magnetization(1)=1
lda_plus_u = .TRUE.
Hubbard_U(1)=0.01
ecutwfc=50.0
/

&ELECTRONS
 diagonalization='david'
 electron_maxstep = 100
 mixing_mode = 'plain'
 conv_thr =  1.0d-8
/

ATOMIC_SPECIES
V   50.9   V_ONCV_PBE_FR-1.0.upf
Ge  72.6  Ge_ONCV_PBE_FR-1.0.upf
Sn 118.7  Sn_ONCV_PBE_FR-1.1.upf
N   14 N_ONCV_PBE_FR-1.0.upf

ATOMIC_POSITIONS crystal_sg
V0.00.00.0
Ge  -0.75399   -0.99800   -0.74920
N   -0.73084   -0.51728   -0.00123
N   -0.01635   -0.01149   -0.23613
N   -0.52047   -0.23372   -0.50080
N   -0.22951   -0.73368   -0.74864
N   -0.26226   -0.48504   -0.98625
Sn  -0.12491   -0.62544   -0.12283
Ge   0.0   -0.49511   -0.50489
Ge  -0.5   -0.75534   -0.24466
Sn  -0.5   -0.24993   -0.75007
N   -0.76700   -0.76700   -0.76700
Sn  -0.62767   -0.62767   -0.62767

K_POINTS  automatic
10 10 10   0 0 0

Wich may be the reason?

Thanks in advance,

--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766

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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Lorenzo Paulatto

What I did: I took input parameters for Mn from pseudo-dojo library 
(which are the same as in SG15 Mn file), and used new version of ONCVSPS 
(4.0.1) to generate different XC flavors.

30.10.2020, 17:12, "Lorenzo Paulatto" :
This should work (and versione 4.x of ONCV should have some ghost 
detection). I think the version of the code that generate ghost states 
is 3.something. Pay attention to the energy bands, especially if you get 
some very low eigenvalues or even * (i.e. less than -999) in the 
eigenvalues list (you may need to set verbosity='high' if you have more 
than 100 k-points).


--
Lorenzo Paulatto - Paris
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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Sergey Lisenkov

Thanks, Lorenzo. What I did: I took input parameters for Mn from pseudo-dojo library (which are the same as in SG15 Mn file), and used new version of ONCVSPS (4.0.1) to generate different XC flavors. 30.10.2020, 17:12, "Lorenzo Paulatto" :Be careful if you plan to use the Mn SG15 pseudopotential with wavefunctions included that you can find on the internet, that it is not identical to the official one and actually has a ghost state.  --Lorenzo Paulatto On Fri, 30 Oct 2020, 10:08 Timrov Iurii, <iurii.tim...@epfl.ch> wrote:> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations? Some pseudopotentials do not contain the information about atomic wavefunctions (and hence you get this error). If I am not wrong, this is the case for SG15 (for some old version). Greetings,Iurii From: users <users-boun...@lists.quantum-espresso.org> on behalf of Matteo Cococcioni <matteo.cococci...@unipv.it>Sent: Friday, October 30, 2020 10:00:53 AMTo: Quantum ESPRESSO users ForumSubject: Re: [QE-users] "wrong offset" error when using SG15 pseudo Dear Sergey, try to give a look inside your SG15 pseudopotential for Mn. For some reason the code does not find the d states it is expecting to use for the +U correction. If you do a calculation with dft_plus_u = .false. can you compute the projected density of states? Do you get anything on the 3d states? If projwfc finds them then also pw should find the 3d states. Best, Matteo   Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <proff...@yandex.ru> ha scritto:Hello all, I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 version). First element in my structure is "Mn". I immediately got this error message: %%     Error in routine offset_atom_wfc (1):     wrong offset %% Looking at the archives for similar error message, I found that it is related that atomic element is not defined in "tabd.f90". But certainly Mn element is implemented. When I changed pseudopotentials to different one, no such message appears. Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations? Thanks, Sergey  USF ___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list  users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users--Matteo CococcioniDepartment of PhysicsUniversity of PaviaVia Bassi 6, I-27100 Pavia, Italytel +39-0382-987485e-mail matteo.cococci...@unipv.it___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users,___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users___
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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Lorenzo Paulatto

Be careful if you plan to use the Mn SG15 pseudopotential with
wavefunctions included that you can find on the internet, that it is not
identical to the official one and actually has a ghost state.

-- 
Lorenzo Paulatto

On Fri, 30 Oct 2020, 10:08 Timrov Iurii,  wrote:

> > Could it mean that SG15 pseudopotentials are not suitable for the DFT+U
> calculations?
>
>
> Some pseudopotentials do not contain the information about atomic
> wavefunctions (and hence you get this error). If I am not wrong, this is
> the case for SG15 (for some old version).
>
>
> Greetings,
>
> Iurii
>
>
> --
> *From:* users  on behalf of
> Matteo Cococcioni 
> *Sent:* Friday, October 30, 2020 10:00:53 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] "wrong offset" error when using SG15 pseudo
>
> Dear Sergey,
>
> try to give a look inside your SG15 pseudopotential for Mn. For some
> reason the code does not find the d states it is expecting to use for the
> +U correction. If you do a calculation with dft_plus_u = .false. can you
> compute the projected density of states? Do you get anything on the 3d
> states? If projwfc finds them then also pw should find the 3d states.
>
> Best,
>
> Matteo
>
>
>
> Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <
> proff...@yandex.ru> ha scritto:
>
>> Hello all,
>>
>> I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020
>> version). First element in my structure is "Mn". I immediately got this
>> error message:
>>
>>
>> %%
>>  Error in routine offset_atom_wfc (1):
>>  wrong offset
>>
>>  
>> %%
>>
>> Looking at the archives for similar error message, I found that it is
>> related that atomic element is not defined in "tabd.f90". But certainly Mn
>> element is implemented.
>>
>> When I changed pseudopotentials to different one, no such message appears.
>>
>> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U
>> calculations?
>>
>> Thanks,
>>  Sergey
>>
>> USF
>>
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Matteo Cococcioni
> Department of Physics
> University of Pavia
> Via Bassi 6, I-27100 Pavia, Italy
> tel +39-0382-987485
> e-mail matteo.cococci...@unipv.it 
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Paolo Giannozzi

Wondering why one doesn't get a more clear, or less obscure, error message
... Paolo

On Fri, Oct 30, 2020 at 2:11 PM Timrov Iurii  wrote:

> Dear Sergey,
>
>
> > I'm aware about SSSP library. There 2 reasons that I want to use
> norm-conserving pseudopotentials:
> > 1) I'm studying a system under pressure, and I want to make sure that
> PAW results are consistent with NC (norm-conserving pseudopotentials)
> results.
>
> Ok
>
> > 2) Last time I checked, there is no N PBE pseudo in precision library
> (it is actually PBESOL pseudopotential being in PBE library).
>
>
> Ok, thanks for letting us know. I will pass this information to the
> Materials Cloud team.
>
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> --
> *From:* users  on behalf of
> Sergey Lisenkov 
> *Sent:* Friday, October 30, 2020 1:21:21 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] "wrong offset" error when using SG15 pseudo
>
> Thanks, Iurii
>
> I'm aware about SSSP library. There 2 reasons that I want to use
> norm-conserving pseudopotentials:
>
> 1) I'm studying a system under pressure, and I want to make sure that PAW
> results are consistent with NC (norm-conserving pseudopotentials) results.
>
> 2) Last time I checked, there is no N PBE pseudo in precision library (it
> is actually PBESOL pseudopotential being in PBE library).
>
> Sergey
>
> 30.10.2020, 14:25, "Timrov Iurii" :
>
> Dear Sergey,
>
>
>
> > Is this record "has_wfc = F" relevant?
>
>
>
> Yes. This means that the pseudo does not contain atomic wavefunctions. I
> think it is possible to regenerate those pseudos by including the atomic
> wavefunctions.
>
>
>
> But you can also look here:
>
> https://www.materialscloud.org/discover/sssp/table/efficiency
>
>
>
> Greetings,
>
> Iurii
>
>
> --
> *From:* users  on behalf of
> Sergey Lisenkov 
> *Sent:* Friday, October 30, 2020 12:14:37 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] "wrong offset" error when using SG15 pseudo
>
> Hi Matteo and Iurii,
>
> Thanks. I'm not quite sure where to look at pseudopotential. I checked
> header:
>
>  
> generated="Generated using ONCVPSP code by D. R. Hamann"
>author="Martin Schlipf and Francois Gygi"
>date="150105"
>comment=""
>element="Mn"
>pseudo_type="NC"
>relativistic="scalar"
>is_ultrasoft="F"
>is_paw="F"
>is_coulomb="F"
>has_so="F"
>has_wfc="F"
>has_gipaw="F"
>core_correction="F"
>functional="PBE"
>z_valence="   15.00"
>total_psenergy="  -9.91930864040E+01"
>rho_cutoff="   6.010E+00"
>l_max="2"
>l_local="-1"
>mesh_size="   602"
>number_of_wfc="0"
>number_of_proj="6"/>
>
> Is this record "has_wfc = F" relevant?
>
> I used the one from official SG15 library:
>
>
> http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf
>
>
> Sergey
>
>
>
> 30.10.2020, 12:08, "Timrov Iurii" :
>
> > Could it mean that SG15 pseudopotentials are not suitable for the DFT+U
> calculations?
>
>
>
> Some pseudopotentials do not contain the information about atomic
> wavefunctions (and hence you get this error). If I am not wrong, this is
> the case for SG15 (for some old version).
>
>
>
> Greetings,
>
> Iurii
>
>
> --
> *From:* users  on behalf of
> Matteo Cococcioni 
> *Sent:* Friday, October 30, 2020 10:00:53 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] "wrong offset" error when using SG15 pseudo
>
> Dear Sergey,
>
> try to give a look inside your SG15 pseudopotential for Mn. For some
> reason the code does not find the d states it is expecting to use for the
> +U correction. If you do a calculation with dft_plus_u = .false. can you
> compute the projected density of states? Do you get anything on the 3d
> states? If projwfc fin

Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Timrov Iurii

Dear Sergey,


> I'm aware about SSSP library. There 2 reasons that I want to use 
> norm-conserving pseudopotentials:
> 1) I'm studying a system under pressure, and I want to make sure that PAW 
> results are consistent with NC (norm-conserving pseudopotentials) results.

Ok

> 2) Last time I checked, there is no N PBE pseudo in precision library (it is 
> actually PBESOL pseudopotential being in PBE library).


Ok, thanks for letting us know. I will pass this information to the Materials 
Cloud team.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of Sergey 
Lisenkov 
Sent: Friday, October 30, 2020 1:21:21 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo

Thanks, Iurii

I'm aware about SSSP library. There 2 reasons that I want to use 
norm-conserving pseudopotentials:

1) I'm studying a system under pressure, and I want to make sure that PAW 
results are consistent with NC (norm-conserving pseudopotentials) results.

2) Last time I checked, there is no N PBE pseudo in precision library (it is 
actually PBESOL pseudopotential being in PBE library).

Sergey

30.10.2020, 14:25, "Timrov Iurii" :

Dear Sergey,



> Is this record "has_wfc = F" relevant?



Yes. This means that the pseudo does not contain atomic wavefunctions. I think 
it is possible to regenerate those pseudos by including the atomic 
wavefunctions.



But you can also look here:

https://www.materialscloud.org/discover/sssp/table/efficiency



Greetings,

Iurii




From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Sergey Lisenkov mailto:proff...@yandex.ru>>
Sent: Friday, October 30, 2020 12:14:37 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo

Hi Matteo and Iurii,

Thanks. I'm not quite sure where to look at pseudopotential. I checked header:

 


Is this record "has_wfc = F" relevant?

I used the one from official SG15 library:

http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf


Sergey



30.10.2020, 12:08, "Timrov Iurii" 
mailto:iurii.tim...@epfl.ch>>:

> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U 
> calculations?



Some pseudopotentials do not contain the information about atomic wavefunctions 
(and hence you get this error). If I am not wrong, this is the case for SG15 
(for some old version).



Greetings,

Iurii




From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Matteo Cococcioni 
mailto:matteo.cococci...@unipv.it>>
Sent: Friday, October 30, 2020 10:00:53 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo

Dear Sergey,

try to give a look inside your SG15 pseudopotential for Mn. For some reason the 
code does not find the d states it is expecting to use for the +U correction. 
If you do a calculation with dft_plus_u = .false. can you compute the projected 
density of states? Do you get anything on the 3d states? If projwfc finds them 
then also pw should find the 3d states.

Best,

Matteo



Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov 
mailto:proff...@yandex.ru>> ha scritto:
Hello all,

I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 
version). First element in my structure is "Mn". I immediately got this error 
message:

%%
 Error in routine offset_atom_wfc (1):
 wrong offset
 %%

Looking at the archives for similar error message, I found that it is related 
that atomic element is not defined in "tabd.f90". But certainly Mn element is 
implemented.

When I changed pseudopotentials to different one, no such message appears.

Could it mean that SG15 pseudopotentials are not suitable for the DFT+U 
calculations?

Thanks,
 Sergey

USF

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--
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococci...@unipv.it<mailto:lucio.andre...@unipv.it>
,

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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Sergey Lisenkov

Thanks, Iurii I'm aware about SSSP library. There 2 reasons that I want to use norm-conserving pseudopotentials: 1) I'm studying a system under pressure, and I want to make sure that PAW results are consistent with NC (norm-conserving pseudopotentials) results. 2) Last time I checked, there is no N PBE pseudo in precision library (it is actually PBESOL pseudopotential being in PBE library). Sergey 30.10.2020, 14:25, "Timrov Iurii" :Dear Sergey, > Is this record "has_wfc = F" relevant? Yes. This means that the pseudo does not contain atomic wavefunctions. I think it is possible to regenerate those pseudos by including the atomic wavefunctions. But you can also look here:https://www.materialscloud.org/discover/sssp/table/efficiency Greetings,Iurii From: users <users-boun...@lists.quantum-espresso.org> on behalf of Sergey Lisenkov <proff...@yandex.ru>Sent: Friday, October 30, 2020 12:14:37 PMTo: Quantum ESPRESSO users ForumSubject: Re: [QE-users] "wrong offset" error when using SG15 pseudo Hi Matteo and Iurii, Thanks. I'm not quite sure where to look at pseudopotential. I checked header:             generated="Generated using ONCVPSP code by D. R. Hamann"       author="Martin Schlipf and Francois Gygi"       date="150105"       comment=""       element="Mn"       pseudo_type="NC"       relativistic="scalar"       is_ultrasoft="F"       is_paw="F"       is_coulomb="F"       has_so="F"       has_wfc="F"       has_gipaw="F"       core_correction="F"       functional="PBE"       z_valence="   15.00"       total_psenergy="  -9.91930864040E+01"       rho_cutoff="   6.010E+00"       l_max="2"       l_local="-1"       mesh_size="   602"       number_of_wfc="0"       number_of_proj="6"/> Is this record "has_wfc = F" relevant? I used the one from official SG15 library: http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf  Sergey   30.10.2020, 12:08, "Timrov Iurii" <iurii.tim...@epfl.ch>:> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations? Some pseudopotentials do not contain the information about atomic wavefunctions (and hence you get this error). If I am not wrong, this is the case for SG15 (for some old version). Greetings,Iurii From: users <users-boun...@lists.quantum-espresso.org> on behalf of Matteo Cococcioni <matteo.cococci...@unipv.it>Sent: Friday, October 30, 2020 10:00:53 AMTo: Quantum ESPRESSO users ForumSubject: Re: [QE-users] "wrong offset" error when using SG15 pseudo Dear Sergey, try to give a look inside your SG15 pseudopotential for Mn. For some reason the code does not find the d states it is expecting to use for the +U correction. If you do a calculation with dft_plus_u = .false. can you compute the projected density of states? Do you get anything on the 3d states? If projwfc finds them then also pw should find the 3d states. Best, Matteo   Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <proff...@yandex.ru> ha scritto:Hello all, I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 version). First element in my structure is "Mn". I immediately got this error message: %%     Error in routine offset_atom_wfc (1):     wrong offset %% Looking at the archives for similar error message, I found that it is related that atomic element is not defined in "tabd.f90". But certainly Mn element is implemented. When I changed pseudopotentials to different one, no such message appears. Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations? Thanks, Sergey  USF ___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list  users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users--Matteo CococcioniDepartment of PhysicsUniversity of PaviaVia Bassi 6, I-27100 Pavia, Italytel +39-0382-987485e-mail matteo.cococci...@unipv.it,___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users,___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users___
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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Timrov Iurii

Dear Sergey,


> Is this record "has_wfc = F" relevant?


Yes. This means that the pseudo does not contain atomic wavefunctions. I think 
it is possible to regenerate those pseudos by including the atomic 
wavefunctions.


But you can also look here:

https://www.materialscloud.org/discover/sssp/table/efficiency


Greetings,

Iurii



From: users  on behalf of Sergey 
Lisenkov 
Sent: Friday, October 30, 2020 12:14:37 PM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo

Hi Matteo and Iurii,

Thanks. I'm not quite sure where to look at pseudopotential. I checked header:

 


Is this record "has_wfc = F" relevant?

I used the one from official SG15 library:

http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf


Sergey



30.10.2020, 12:08, "Timrov Iurii" :

> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U 
> calculations?


Some pseudopotentials do not contain the information about atomic wavefunctions 
(and hence you get this error). If I am not wrong, this is the case for SG15 
(for some old version).


Greetings,

Iurii



From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Matteo Cococcioni 
mailto:matteo.cococci...@unipv.it>>
Sent: Friday, October 30, 2020 10:00:53 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo

Dear Sergey,

try to give a look inside your SG15 pseudopotential for Mn. For some reason the 
code does not find the d states it is expecting to use for the +U correction. 
If you do a calculation with dft_plus_u = .false. can you compute the projected 
density of states? Do you get anything on the 3d states? If projwfc finds them 
then also pw should find the 3d states.

Best,

Matteo



Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov 
mailto:proff...@yandex.ru>> ha scritto:
Hello all,

I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 
version). First element in my structure is "Mn". I immediately got this error 
message:

%%
 Error in routine offset_atom_wfc (1):
 wrong offset
 %%

Looking at the archives for similar error message, I found that it is related 
that atomic element is not defined in "tabd.f90". But certainly Mn element is 
implemented.

When I changed pseudopotentials to different one, no such message appears.

Could it mean that SG15 pseudopotentials are not suitable for the DFT+U 
calculations?

Thanks,
 Sergey

USF

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--
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococci...@unipv.it<mailto:lucio.andre...@unipv.it>
,

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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Sergey Lisenkov

Hi Matteo and Iurii, Thanks. I'm not quite sure where to look at pseudopotential. I checked header:             generated="Generated using ONCVPSP code by D. R. Hamann"       author="Martin Schlipf and Francois Gygi"       date="150105"       comment=""       element="Mn"       pseudo_type="NC"       relativistic="scalar"       is_ultrasoft="F"       is_paw="F"       is_coulomb="F"       has_so="F"       has_wfc="F"       has_gipaw="F"       core_correction="F"       functional="PBE"       z_valence="   15.00"       total_psenergy="  -9.91930864040E+01"       rho_cutoff="   6.010E+00"       l_max="2"       l_local="-1"       mesh_size="   602"       number_of_wfc="0"       number_of_proj="6"/> Is this record "has_wfc = F" relevant? I used the one from official SG15 library: http://www.quantum-simulation.org/potentials/sg15_oncv/upf/Mn_ONCV_PBE-1.2.upf  Sergey 30.10.2020, 12:08, "Timrov Iurii" :


> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?



Some pseudopotentials do not contain the information about atomic wavefunctions (and hence you get this error). If I am not wrong, this is the case for SG15 (for some old version).


Greetings,
Iurii





From: users <users-boun...@lists.quantum-espresso.org> on behalf of Matteo Cococcioni <matteo.cococci...@unipv.it>
Sent: Friday, October 30, 2020 10:00:53 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo
 




Dear Sergey,


try to give a look inside your SG15 pseudopotential for Mn. For some reason the code does not find the d states it is expecting to use for the +U correction. If you do a calculation with dft_plus_u = .false. can you compute the projected density of states?
 Do you get anything on the 3d states? If projwfc finds them then also pw should find the 3d states.


Best,


Matteo







Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov <proff...@yandex.ru> ha scritto:



Hello all,
 
I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 version). First element in my structure is "Mn". I immediately got this error message:
 
%%
     Error in routine offset_atom_wfc (1):
     wrong offset
 %%
 
Looking at the archives for similar error message, I found that it is related that atomic element is not defined in "tabd.f90". But certainly Mn element is implemented.
 
When I changed pseudopotentials to different one, no such message appears.
 
Could it mean that SG15 pseudopotentials are not suitable for the DFT+U calculations?
 
Thanks,
 Sergey 
 
USF
 

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-- 






Matteo Cococcioni

Department of Physics

University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococci...@unipv.it









,___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users___
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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Timrov Iurii

> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U 
> calculations?


Some pseudopotentials do not contain the information about atomic wavefunctions 
(and hence you get this error). If I am not wrong, this is the case for SG15 
(for some old version).


Greetings,

Iurii



From: users  on behalf of Matteo 
Cococcioni 
Sent: Friday, October 30, 2020 10:00:53 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] "wrong offset" error when using SG15 pseudo

Dear Sergey,

try to give a look inside your SG15 pseudopotential for Mn. For some reason the 
code does not find the d states it is expecting to use for the +U correction. 
If you do a calculation with dft_plus_u = .false. can you compute the projected 
density of states? Do you get anything on the 3d states? If projwfc finds them 
then also pw should find the 3d states.

Best,

Matteo



Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov 
mailto:proff...@yandex.ru>> ha scritto:
Hello all,

I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020 
version). First element in my structure is "Mn". I immediately got this error 
message:

%%
 Error in routine offset_atom_wfc (1):
 wrong offset
 %%

Looking at the archives for similar error message, I found that it is related 
that atomic element is not defined in "tabd.f90". But certainly Mn element is 
implemented.

When I changed pseudopotentials to different one, no such message appears.

Could it mean that SG15 pseudopotentials are not suitable for the DFT+U 
calculations?

Thanks,
 Sergey

USF

___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu<http://www.max-centre.eu>)
users mailing list 
users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococci...@unipv.it<mailto:lucio.andre...@unipv.it>
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] "wrong offset" error when using SG15 pseudo

2020-10-30 Thread Matteo Cococcioni

Dear Sergey,

try to give a look inside your SG15 pseudopotential for Mn. For some reason
the code does not find the d states it is expecting to use for the +U
correction. If you do a calculation with dft_plus_u = .false. can you
compute the projected density of states? Do you get anything on the 3d
states? If projwfc finds them then also pw should find the 3d states.

Best,

Matteo



Il giorno ven 30 ott 2020 alle ore 02:04 Sergey Lisenkov 
ha scritto:

> Hello all,
>
> I tried to use DFT+U with SG15 pseudopotentials (from SG15 library, 2020
> version). First element in my structure is "Mn". I immediately got this
> error message:
>
>
> %%
>  Error in routine offset_atom_wfc (1):
>  wrong offset
>
>  
> %%
>
> Looking at the archives for similar error message, I found that it is
> related that atomic element is not defined in "tabd.f90". But certainly Mn
> element is implemented.
>
> When I changed pseudopotentials to different one, no such message appears.
>
> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U
> calculations?
>
> Thanks,
>  Sergey
>
> USF
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococci...@unipv.it 
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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Re: [QE-users] wrong offset

Re: [QE-users] wrong offset

Re: [QE-users] wrong offset

Re: [QE-users] wrong offset

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

Re: [QE-users] "wrong offset" error when using SG15 pseudo

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