[QE-users] PAW basis sets for the actinoids

2022-11-28 Thread Malte Sachs 

Dear Quantum Espresso community,

during my PhD I have created a set of scalar- and fully-relativistic PAW 
basis sets for the actinoids from Th to Lr with the ld1.x code. If you 
are interested in these, please visit our group homepage:


https://www.uni-marburg.de/de/fb15/arbeitsgruppen/ag-kraus/forschung/paw_datasets_for_the_actinoids

Best regards,

Malte Sachs

--
Dr. Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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Re: [QE-users] Am with DFT+U+SOC

2021-03-13 Thread Malte Sachs 

Dear Matteo,

thank you for your reply. I should reformulate my issue. I am not sure 
how to interpret the 14x14 occupation matrix that results from SOC. In 
scalar relativistic calculations the two 7x7 matrices refer to the 7 
spatial orbitals of spin up and down. How it is done with SOC? Do the 
entries now refer to the L+1/2 and L-1/2 levels? In this case, I would 
interpret the occupation matrix as having 7 entries with L+1/2 and 7 
entries with L-1/2. However, in case of j-j splitting the f-orbitals 
split into 6 j_5/2 and 8 j_7/2 states.
This is the point, where I am confused. In one case I have 7 L+1/2 and 7 
L-1/2 states and in the other case 6 and 8, so that I do not know how to 
set up a starting occupation where all j_5/2 levels are occupied. Where 
is my mistake in thinking?


Best regards,
Malte

Am 12.03.21 um 22:07 schrieb Matteo Cococcioni:

Dear Malte,

I'm not sure what you mean by "struggling to set initial conditions".
I'm not even sure that starting_ns_eigenvalue works in the non_colin case.
However keep in mind that the occupation matrix 14x14 now (the two 
spin are treated together).
You need to check the eigenvalues of the occupation matrix after the 
first iteration
to see how the eigenstates are ordered and whether (and how) you need 
to adjust it

using starting_ns_eigenvalue.

HTH

Best,

Matteo


Il giorno ven 12 mar 2021 alle ore 20:05 Malte Sachs 
<mailto:malte.sa...@chemie.uni-marburg.de>> ha scritto:


Dear DFT+U experts,

I want to study metallic Am with DFT+U+SOC. It should be non-magnetic
with the 5f_j5/2 level fully occupied. However, I am struggling to
set
this as initial configuration using the starting_ns_eigenvalue
option in
QE. Is this possible at all with this option or do I misunderstand
something?

Best regards,

Malte

-- 
Malte Sachs

Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/


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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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Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/



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[QE-users] starting_spin_angle

2021-03-12 Thread Malte Sachs 

Dear all,

I am a little bit confused about the input option starting_spin_angle. 
Why it is set to .false. in case of noncollinear calculations with 
spin-orbit and in which situations it might be usefull to set it .true.?


Thank you and best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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[QE-users] Am with DFT+U+SOC

2021-03-12 Thread Malte Sachs 

Dear DFT+U experts,

I want to study metallic Am with DFT+U+SOC. It should be non-magnetic 
with the 5f_j5/2 level fully occupied. However, I am struggling to set 
this as initial configuration using the starting_ns_eigenvalue option in 
QE. Is this possible at all with this option or do I misunderstand 
something?


Best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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Re: [QE-users] Thermodynamics with DFT+U

2020-10-30 Thread Malte Sachs 
'atomic' orbitals
> and some pseudos on top of PBEsol - see PRB 101, 064305 (2020)). So
> in both cases we consider Co-3d states, but the value of U is very
> different. This is so because Co-3d states require different
> corrections when they are in different chemical environments (these
> Co-3d states hybridize differently with ligands in different
> compounds). If you use an average value of 5.73 eV for both systems,
> then this value is not a response property of any of these systems
> (I do not know what it is in this case).
>
>
> One can also see DFT+U as DFT with a Hubbard functional: the U
> correction is different for different systems (why should it be the
> same?). It's like hybrids: people tune the value of alpha in PBE0
> for each system (alpha is related to the inverse of the dielectric
> constant), and alpha is different for different systems (because the
> dielectric constant is different). So here is the same, U is
> different for different systems: different systems need different
> amount of the corrections to restore the piece-wise linearity of the
> energy (PRB 71, 035105 (2005)) and alleviate self-interactions.
>
>
> The comparison of energies with different ab initio U values was
> done in these papers: PRB 99, 094102 (2019); PRR 2, 023313 (2020);
> PRM 3, 033801 (2019).
>
>
>> What should I do in case of complex hull calculations of a phase 
diagram?

>
>
> I would compute U for each phase and compare energies.
>
>
>> With QE it is now possible to calculate the U values for each
>> composition by the hp.x code. Can I
> compare the resulting total energies with each other safely?
>
>
> Well there is no general consensus on this issue, in part because
> still many people use empirical U. I think that if U is computed ab
> initio (i.e. it is really a response property of each material) then
> it makes sense to compare energies with different U values (U
> computed for each system). But people are still investigating this
> issue.
>
>
> I will be happy to hear other opinions, and to hear
> corrections/remarks if something what I said is misleading.
>
>
> 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
> Giuseppe Mattioli 
> Sent: Thursday, October 29, 2020 3:52:48 PM
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Thermodynamics with DFT+U
>
>
> Dear Malte
> I suppose that, as a trivial rule of thumb, if U values are not so
> different then you can use some average value for all systems.
> HTH
> Giuseppe
>
> Quoting Malte Sachs :
>
>> Dear all,
>>
>> I read many times in papers that I should not compare total energies
>> of DFT+U calculations with different U values. What should I do in
>> case of complex hull calculations of a phase diagram? With QE it is
>> now possible to calculate the U values for each composition by the
>> hp.x code. Can I compare the resulting total energies with each
>> other safely?
>>
>> Best regards,
>> Malte
>>
>> --
>> Malte Sachs
>> Anorganische Chemie, Fluorchemie
>> Philipps-Universität Marburg
>> Hans-Meerwein-Straße 4
>> 35032 Marburg (Paketpost: 35043 Marburg)
>> Tel.: +49 (0)6421 28 - 25 68 0
>> http://www.uni-marburg.de/fb15/ag-kraus/
>
>
>
> 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: 
>
> ___
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu<http://www.max-centre.eu 
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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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[QE-users] Thermodynamics with DFT+U

2020-10-29 Thread Malte Sachs 

Dear all,

I read many times in papers that I should not compare total energies of 
DFT+U calculations with different U values. What should I do in case of 
complex hull calculations of a phase diagram? With QE it is now possible 
to calculate the U values for each composition by the hp.x code. Can I 
compare the resulting total energies with each other safely?


Best regards,
Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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[QE-users] Orbital magnetization and GIPAW

2020-09-23 Thread Malte Sachs 

Dear all,

I have found a paper (PHYSICAL REVIEW B 81, 060409R 2010) in which 
the orbital magnetization of Fe,Co and Ni is calculated by the GIPAW 
method. The authors mention that the method is implemented in Quantum 
Espresso. However, I do not find any hint in the Quantum Espresso 
distribution or at the GIPAW code. Can anybody tell me, where to find 
this code or if it available at all?


Thank you and best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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[QE-users] Ground state of DFT+U

2020-08-24 Thread Malte Sachs 

Dear DFT+U experts,

I am wondering how to know what is the ground state of a DFT+U 
calculation from an ab initio point of view. As approximated DFT is not 
variational I think I cannot use the total energy as an argument.


In my case I have calculated the electronic structure of NdCo in the 
CsCl structure type using QE-6.6. The f-orbitals splits into three 
representations: au, t2u and t2g. For Nd, I expect that it has a valency 
of three and that the t2g orbitals are fully occupied for one spin. 
However, I find that occupying the three t2g orbitals by 2/3 and the au 
orbital by one electron yields a lower energy than the expected 
occupation. So I wonder if I can trust in this "ground state" that is 
against my intuition or if this is a well known effect of DFT+U.


All hints are welcome, best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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Re: [QE-users] pseudopotentials up to Z=118 ?

2020-07-05 Thread Malte Sachs 

Dear all,

I am creating US-PPs and PAWs with the atomic code of QE at least for 
all the actinides at the moment. I hope the project will be finished by 
the end of the year and will result in a publication :).


Best regards,
Malte


Am 05.07.20 um 16:35 schrieb Lorenzo Paulatto:

Hello,
you can find some pseudopotentials for some heavier elements by 
selecting another library in the left column of the web page.
A part from that, building pseudpotentials for these heavy elements is 
a very difficult task. I doubt that anybody will tackle it (especially 
for the non-existing elements) without a strong return (money, 
publications or at least glory)


cheers

On 7/4/20 5:18 PM, Ilias Miroslav, doc. RNDr., PhD. wrote:

Dear all,

I checked the available pseudopotentials at 
http://www.quantum-espresso.org/pseudopotentials and I wonder if 
there would be fully relativistic PP up to Z=118 (currently these are 
up to Z=94).


Miro

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Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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Re: [QE-users] Monoclinic structure optimization

2020-06-16 Thread Malte Sachs 

Dear Luiz,

from my experience you are using a quite high degauss value of 0.06 for 
a metal. I would guess that for TiNi this value is crucial for the 
distortion. I would try to reduce it to about 0.01 or even 0.005 Ry. 
Moreover, I would recommend to use a marzari-vanderbilt smearing 
compared to the simple gaussian you are using. And as a guess, I think 
you can start your optimization with lower cutoff values (e.g. ecutwfc = 
70 Ry and ecutrho = 560 Ry). This was a safe choice for similar systems 
I have investigated (with the same pseudos).


Best regards,
Maltem

Am 16.06.20 um 17:12 schrieb Luiz Gustavo Davanse da Silveira:

Dear QE users,

I am trying to optimize NiTi (nitinol) martensite structure (monoclinic,
space group P21/m) via a vc-relax calculation with cell_dofree = 'ibrav'
option. The problem is that QE gives me a gamma angle of almost 90° while
the experimental value is around 97°. I tried to construct an energy vs
gamma curve keeping the angle fixed and relaxing the axis with cell_dofree
= 'volume' but it doesn't work since the axis are not orthogonal. I don't
know what else I can try. If anyone could give me a hint it will be very
much appreciated.

Find below my input file and the final coordinates outputed by QE.


 calculation = 'vc-relax'
 outdir = './outdir'
 prefix = 'niti'
 etot_conv_thr = 1.0E-4
 pseudo_dir = './pseudo'
 disk_io = 'none'
/

 ibrav = 12
 A = 2.8
 B = 4.5
 C = 4
 cosAB = -0.1184
 nat = 4
 ntyp = 2
 ecutwfc = 110
 ecutrho = 1760
 occupations = 'smearing'
 degauss = 0.06
 smearing = 'gauss'
/

 conv_thr = 1.E-8
/

/

 cell_dofree = 'ibrav'
/
ATOMIC_SPECIES
Ni 58.6934 Ni.pbesol-spn-kjpaw_psl.1.0.0.UPF
Ti 47.867 Ti.pbesol-spn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Ni 0.9475 0.8070 0.25
Ni 0.0525 0.1930 0.75
Ti 0.5274 0.2790 0.25
Ti 0.4726 0.7210 0.75
K_POINTS {automatic}
14 9 10 0 0 0



CELL_PARAMETERS (alat=  5.29123317)
1.002403137   0.0   0.0
   -0.005714828   1.58744   0.0
0.0   0.0   1.513222861

ATOMIC_POSITIONS (crystal)
Ni0.99952896570.80634819740.25
Ni0.00047103430.19365180260.75
Ti0.50204515820.27943918740.25
Ti0.49795484180.72056081260.75



Best regards,
Luiz Gustavo D. Silveira
UFPR - Brazil

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Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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Re: [QE-users] Th 5f1 6d1

2020-05-08 Thread Malte Sachs 

 Dear Eugenia,

pseudopotentials don't need to have the atomic configuration as atoms in 
the gas phase. Sometimes it is useful to use another configuration in 
the pseudopotential generation to get better transferability, e.g. for 
high oxidation states.


Best regards,
Malte

Am 08.05.20 um 16:14 schrieb we:

Dear users,

I found pseudopotentials for Th in espresso ps-library, where Th has 
5f1 6d1 in valence configuration. But Th atomic is known in 6d2. So 
why there is unusual state in pseudos? Maybe it was built for some 
special systems?


Sincerely, Eugenia We.

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Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/



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Re: [QE-users] k-points grid with spin-orbit and non-collinear magnetism

2020-04-09 Thread Malte Sachs 

Dear Pietro,

thank you for your answer. I thought if there is no time reversal 
symmetry also the combinations with other symmetry operations should be 
forbidden. Then it is quite similar to e.g. screw axes with a 
combination of rotation+translation although there don't need to be a 
rotation present?
My system is orthorhombic. So the twofold axis plus time reversal leave 
the spin direction unchanged, right? Question marks started by comparing 
QE with the LAPW-code Elk. In the Elk code it seems that 
rotation+time-reversal is not used for k-point reduction. However, this 
should then be a question for the Elk forum


Best regards,
Malte

Am 08.04.20 um 16:57 schrieb Pietro Delugas:


Dear Molte

your system could be symmetric under operations  made by a rotation + 
the time reversal operation, in fact these are  the operations that 
the no_t_rev option disables, not the time reversal per se.


does  the results  with and without t_rev compare correctly ?

best regards Pietro

On 08/04/20 12:57, Malte Sachs wrote:

Dear all,

I am performing non-collinear magnetic calculations with spin-orbit 
interactions with QE 6.5. As far as I have understand, for a 
ferromagnetic system time-reversal symmetry should be broken in this 
case.


Although the program detects the right magnetic double point group, 
the k-points grid is set up with time-reversal symmetry and I have to 
set the no_t_rev flag manually to disable this. Is there any reason 
why this isn't done by default (e.g. these calculations can be done 
safely with a more reduced k-points grid...)? Do I miss something?


Best regards,

Malte Sachs



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Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/



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[QE-users] k-points grid with spin-orbit and non-collinear magnetism

2020-04-08 Thread Malte Sachs 

Dear all,

I am performing non-collinear magnetic calculations with spin-orbit 
interactions with QE 6.5. As far as I have understand, for a 
ferromagnetic system time-reversal symmetry should be broken in this case.


Although the program detects the right magnetic double point group, the 
k-points grid is set up with time-reversal symmetry and I have to set 
the no_t_rev flag manually to disable this. Is there any reason why this 
isn't done by default (e.g. these calculations can be done safely with a 
more reduced k-points grid...)? Do I miss something?


Best regards,

Malte Sachs


--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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Re: [QE-users] Disable final scf cycle in vc-relax

2020-02-05 Thread Malte Sachs 

Dear all,
thank you for your replies. The fix suggested by Paolo works fine for me.
I am performing DFT+U calculations and the best way for me to converge 
them is to restart a partly converged scf calculation. However, the 
final scf run of the vc-relax calculation cannot be run in this way, 
thus does not converge at all... If you have more elegant ideas for that 
problem, I am glad to hear them.


Best regards,
Malte Sachs

Am 05.02.20 um 17:28 schrieb Bidault, Xavier:
My guess is that the cutoff is too short. If the volume has changed a 
lot after the relaxation, the initial number of planewaves no more 
fits that volume. I think the final scf cycle is meant to assess this, 
in order to check if the cutoff (and the planewaves number related to 
this volume) if still valid and relevant.


Xavier Bidault


*From:* users  on behalf of 
Paolo Giannozzi 

*Sent:* Wednesday, February 5, 2020 10:22 AM
*To:* Quantum ESPRESSO users Forum 
*Subject:* Re: [QE-users] Disable final scf cycle in vc-relax
There is no way to disable the last scf step from input. You may 
easily do that by modifying PW/src/move_ions.f90: change lines 153 and 
160 to

                 ions_status = 0
and the code will not execute the last step (neither the one with 
nonzero magnetization nor the one with the final cell).
Note however that you cannot run a non-scf calculation starting from 
the data of the variable-cell optimization and that convergence 
trouble in the last step won't go away in a new calculation.


Paolo



On Wed, Feb 5, 2020 at 3:56 PM Malte Sachs 
<mailto:malte.sa...@chemie.uni-marburg.de>> wrote:


Dear all,

I often have scf-convergence problems at the final scf cycle of a
vc-relax calculation. Is there an easy way to disable this step of
the
calculation (e.g. a hidden keyword) to save some computer time?

Thank you and best regards,

    Malte Sachs

    -- 
    Malte Sachs

Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/


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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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--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/



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[QE-users] Disable final scf cycle in vc-relax

2020-02-05 Thread Malte Sachs 

Dear all,

I often have scf-convergence problems at the final scf cycle of a 
vc-relax calculation. Is there an easy way to disable this step of the 
calculation (e.g. a hidden keyword) to save some computer time?


Thank you and best regards,

Malte Sachs

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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[QE-users] relation between Hubbard-U and core charge?

2019-11-03 Thread Malte Sachs 

Dear DFT+U experts,

I am testing the hp.x code of the QE 6.4.1 version by calculating the 
Hubbard-U of simple binary actinides compounds in a "self-consistent"  
way. Within the same crystal structure and the same counter ions I find 
a perfect linear dependency of the U on the core charge Z of the 
actinide ions. I am a little bit surprised about this result. However, I 
am not sure if this is surprising at all. I would thankful for any help 
or hints regarding this issue.


Best regards,

Malte Sachs

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/




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[QE-users] noise in beta-projectors of f angular momenta

2019-07-16 Thread Malte Sachs 

Dear all,

I have found some strange noise in the beta-projectors of the f angular 
momentum channels of f-element pseudos at small grid radii (see e.g. the 
picture attached for the f-channels of the 
U.pbe-spfn-kjpaw_psl.1.0.0.UPF pseudo from the QE webpage). This noise 
is only present in the f-channels and also stays by variing the DFT 
functional. The pseudos were created with the ld1.x code of the QE 6.4.1 
version. Is there any explanation for this behavior and is this harmful, 
e.g. for SCF convergence?


Best regards,

Malte Sachs

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

 
   title='U',
   zed=92.0,
   rel=1,
   config='[Rn] 6d1.5 7s2.0 7p0. 5f2.5',
   iswitch=3,
   dft='PBE'
 /
 
   lpaw=.true.,
   pseudotype=3,
   file_pseudopw='U.pbe-spfn-kjpaw_psl.1.0.0.UPF',
   author='ADC',
   lloc=-1,
   rcloc=2.1,
   which_augfun='PSQ',
   rmatch_augfun_nc=.true.,
   nlcc=.true.,
   new_core_ps=.true.,
   rcore=1.5,
   tm=.true.
   file_beta = 'beta.dat'
 /
8
6S  1  0  2.00  0.00  1.20  1.40  0.0
7S  2  0  2.00  0.00  1.20  1.40  0.0
6P  2  1  6.00  0.00  1.30  2.20  0.0
7P  3  1  0.00  5.00  1.30  2.20  0.0
6D  3  2  1.50  0.00  2.00  2.20  0.0
6D  3  2  0.00  4.80  2.00  2.20  0.0
5F  4  3  2.50  0.00  1.00  1.30  0.0
5F  4  3  0.00 -0.50  1.00  1.30  0.0
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[QE-users] chi and beta functions for pp generation

2019-03-19 Thread Malte Sachs 

Dear all,

I am trying to generate PAW pseudopotentials with the ld1.x code. 
However, I am not sure what kind of information I can get by plotting 
and analysing the chi and beta functions. How can I use these plots to 
improve the pp generation, e.g. is there a "ideal" way these functions 
should look like?


Best regards,

Malte Sachs

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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[QE-users] Phonons with images

2019-02-25 Thread Malte Sachs 

Dear all,

I have tested the image-example for phonon calculations using 
QuantumEspresso 6.3. In the case I am using these commands:


mpirun -np 4 pw.x < ...

mpirun -np 4 ph.x -ni 2 < ...

mpirun -np 4 ph.x < 

everything works fine. However, using this:

mpirun -np 2 pw.x < ...

mpirun -np 4 ph.x -ni 2 < ...

mpirun -np 2 ph.x < 

yields an error in the last step: "pw.x run with a different number of 
processors. Use wf_collect=.true."  However, I have the same number of 
processors in pw.x and ph.x and the wf_collect option is activated by 
default. So I don't know what is going on.


Best regards,
Malte Sachs

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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Re: [QE-users] Symmetry Considerations

2019-01-11 Thread Malte Sachs 

Dear Willem,

in case of a screw axis or a glide plane you couple a rotation or a 
mirrow with a fractional translation (e.g. 1/2 or 1/3 of a lattice vector).


Best,
Malte


Am 11.01.2019 um 09:03 schrieb Offermans Willem:

Dear Paolo and Quantum Espresso friends,

I’m sorry, but your explanation did not enlighten me.

Your response: "it means that the symmetry operation consists in a 
rotation (or a rotation + spatial inversion) plus a translation (not a 
lattice one)” don’t ring a bell.


What kind of translational symmetry are you talking about, if not the 
lattice one?


My system has S2-Symmetry. This means a rotation about 180°, followed 
by reflection in a plane perpendicular to the rotation axis. It can be 
shortened to an inversion centre. Combined with the identity 
operation, this leads to 2 Sym.Ops, which have been detected by the 
program. This is consistent with the message in the output. Since I’m 
dealing with a slab, the system also has translational symmetry. I 
don’t see why the inversion centre should be incommensurate with this 
translational symmetry.


What is the connection to the FFT grid?




Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

willem.offerm...@vito.be 



On 10 Jan 2019, at 22:00, Paolo Giannozzi > wrote:


On Thu, Jan 10, 2019 at 4:30 PM Offermans Willem 
mailto:willem.offerm...@vito.be>> wrote:


     2 Sym. Ops., with inversion, found ( 1 have fractional
translation)
[...] What does it mean?


it means that the symmetry operation consists in a rotation (or a 
rotation + spatial inversion) plus a translation (not a lattice one)


At some point in the sequence of calculations, the output
contained the following message about symmetry:

    No symmetry found

I was surprised about the lost of symmetry. Is it related to the
fractional translation?


no, unless this happens in the last scf step, in which the FFT grid 
may change, in which case this is what may happen:


  (note:  1 additional sym.ops. were found but ignored
           their fractional translations are incommensurate with FFT 
grid)

Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de 
hoofdingang voortaan enkel bereikbaar is vanuit de richting 
Dessel-Retie, niet vanuit richting Mol, zie vito.be/route. 

If you plan to visit VITO at Mol, then please note that the main 
entrance can only be reached coming from Dessel-Retie and no longer 
coming from Mol, see vito.be/en/contact/locations. 


VITO Disclaimer: http://www.vito.be/e-maildisclaimer

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Re: [QE-users] actual ecutwfc for Uranium PAW pseudo is way greater than recommended

2018-08-21 Thread Malte Sachs 

Dear Sudip,

what convergence criteria do you use? For my test system (fcc uranium), 
I achived a energy convergence of < 1mRy with a cutoff of 120 Ry with 
this pseudopotential.


Best regards,
Malte

Am 21.08.2018 um 21:41 schrieb Sudip Kumar Mondal:

Hi all,
I am currently running an optimization of a Uranium bearing phase. The 
pseudo in use for it is a scalar relativistic gga-PAW one generated by 
Andrea dal Corso as available in QE website. I did try to check the 
convergence of energy with respect to ecutwfc. Although the 
recommended cut off is 103 Ry , the convergence is being achieved at 
350 Ry i.e. almost 3.5 times of the recommended. However as typical of 
gga  , the lattice parameters are overestimated by only by a very very 
small amount and are in good agreement with other studies.
I know that the cutoff varies from system to system but the variations 
are themselves small , as compared to what I have obtained.

Any suggestions on why the cutoff is so high are earnestly sought.
QE version : 5.4.0.
Thank you in anticipation.


--
Sudip Kumar Mondal
DST-INSPIRE Junior Research Fellow
High Pressure Temperature Laboratory
Dept. Of Physics/Geological Sciences
Jadavpur University


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[QE-users] EXX+soc in QE 6.3 ?

2018-08-15 Thread Malte Sachs 

Dear all,

I've tried to perform a calculation of PbF2 with QE-6.3 using the hybrid 
functional PBE0 together with spin-orbit coupling and the sg15-ONCP 
NCPPs. The calculation starts and ends without errors. However, 
inspecting the eigenvalues I cannot see any influence of the spin-orbit 
coupling. E.g. for the Gamma-Point:


  k = 0. 0. 0. (  2085 PWs)   bands (ev):

   -19.4836 -19.4836 -18.9442 -18.9442 -11.4661 -11.4661 -11.4661 -11.4661
    -8.9347  -8.9347  -8.8598  -8.8598  -8.8598  -8.8598  -0.4010 -0.4010
 1.0062   1.0062   1.0062   1.0062   1.0504   1.0504 1.4205   1.4205
 1.5548   1.5548   1.5548   1.5548

At least for the lowest Pb d-semi core states I would expect to see an 
effect. Is exx+soc implemented in version 6.3?


Best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/


  calculation  = 'scf'
  restart_mode = 'from_scratch'
  title = 'PbF2'
  prefix = 'PbF2'
  pseudo_dir = '/home/Sachsm/Promotion/Pseudos'
  wf_collect   = .true.
  outdir = './outdir'
  /

  ibrav  = 2
  a = 5.942
  nat   = 2
  ntyp  = 2 
  ecutwfc   = 50
  lspinorb = .true.
  noncolin = .true.
  occupations = 'fixed'
  input_dft = 'PBE0'
  exxdiv_treatment = 'gygi-baldereschi'
  x_gamma_extrapolation = .true.
  nqx1 = 1,
  nqx2 = 1,
  nqx3 = 1,
  space_group = 225,
/

  conv_thr = 1.D-8
  mixing_beta = 0.7
  mixing_mode = 'plain'
  electron_maxstep = 100
  mixing_ndim = 16
 /
ATOMIC_SPECIES
 F  18.998 F_ONCV_PBE_FR-1.0.upf
 Pb 207.2  Pb_ONCV_PBE_FR-1.0.upf

ATOMIC_POSITIONS crystal_sg
Pb 0.00 0.00  0.00  
F  0.25 0.25  0.25  

K_POINTS (automatic)
 2 2 2 0 0 0



 Program PWSCF v.6.3MaX starts on 11Aug2018 at 21:16:23 

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
  URL http://www.quantum-espresso.org;, 
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on 4 processors

 MPI processes distributed on 1 nodes
 R & G space division:  proc/nbgrp/npool/nimage =   4
 Reading input from scf.in

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3

 IMPORTANT: XC functional enforced from input :
 Exchange-correlation  = PBE0 ( 6  4  8  4 0 0)
 EXX-fraction  =0.25
 Any further DFT definition will be discarded
 Please, verify this is what you really want


 Subspace diagonalization in iterative solution of the eigenvalue problem:
 a serial algorithm will be used

 EXX: setup a grid of 3 q-points centered on each k-point
 (k+q)-points:
   0.000   0.000   0.000 11
   0.500  -0.500   0.500 21
   0.000  -1.000   0.000 31

 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min 214 214 63 4215 4215 670
 Max 215 215 64 4218 4218 673
 Sum 859 85925316865168652685


 Title: 
 PbF2   


 bravais-lattice index =2
 lattice parameter (alat)  =  11.2288  a.u.
 unit-cell volume  = 353.9440 (a.u.)^3
 number of atoms/cell  =3
 number of atomic types=2
 number of electrons   =28.00
 number of Kohn-Sham states=   28
 kinetic-energy cutoff =  50.  Ry
 charge density cutoff = 200.  Ry
 cutoff for Fock operator  = 200.  Ry
 convergence threshold =  1.0E-08
 mixing beta   =   0.7000
 number of iterations used =   16  plain mixing
 Exchange-correlation  = PBE0 ( 6  4  8  4 0 0)
 EXX-fraction  =0.25
 Non magnetic calculation with spin-orbit


 celldm(1)=  11.228753  celldm(2)=   0.00  celldm(3)=   0.00
 celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00

 crystal axes: (cart. coord. in units of alat)
   a(1) = (  -0.50   0.00   0.50 )  
   a(2) = (   0.00   0.50   0.50 )  
   a(3) = (  -0.50   0.50   0.00 )  

 reciprocal axes: (cart. coord.

[QE-users] Xanes M1 spectra

2018-07-16 Thread Malte Sachs 

Dear all,

in the Xspectra documentation it is noted that it is possible to 
calculate K- and L1-edge Xanes spectra. I am interested in calculating 
M1-edge spectra. Is this possible with code by using pseudopotentials 
with the core hole in the 3s orbital instead of in the 1s or 2s orbital?


Best regards,

Malte




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[QE-users] Relativistic DFT

2018-04-14 Thread Malte Sachs 

Dear all,

I want to understand the theory behind relativistic DFT in Quantum 
Espresso. I would be very glad if someone could recommend some basic 
textbooks about relativistic quantum mechanic and relativistic densitiy 
functional theory to me for that issue.


Best regards, Malte Sachs


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[Pw_forum] Relativistic NC-PP's for uranium

2018-01-26 Thread Malte Sachs 

Dear all,

I want to calculate the orbital-magnetization of uranium compounds. 
Thus, I am looking for full-relativistic norm-conserving 
pseudopotentials for uranium. Up to know, I could not manage it to build 
my own ones. I also didn't find any relativistic uranium pseudos in the 
databases listed at the quantum espresso homepage. Does anyone have an 
idea, where I can look to find such kind of pp's?


Thank you and best regards,

Malte Sachs

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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[Pw_forum] ACE EXX calculations

2017-11-14 Thread Malte Sachs 

Hello everyone,

I have started to test scf calculations with HSE hybrid functionals 
using QE 6.2 which should have the ACE algorithm by default. As far as I 
understand the papers concerning ACE right (e.g. J. Chem. Theory 
Comput., 2016, 12 (5), pp 2242–2249) the ACE operator has to be 
constructed once which takes a lot of time and will be reused for the 
following inner SCF iterations which should take less time. I find this 
behavior performing Gamma-Only calculations. However, using multiple 
k-points each ACE step takes a similar amount of time. Why does this 
happen? Do I misunderstand something?


Best regards,

Malte


--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/

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Re: [Pw_forum] Fwd: Error in final scf calculation using vc-relax

2017-10-31 Thread Malte Sachs 

Dear Paolo,

thank you very much for your fast reply. Your patch works fine!

Best regards,
Malte

Am 30.10.2017 um 17:38 schrieb Paolo Giannozzi:
On Mon, Oct 30, 2017 at 1:11 PM, Malte Sachs 
<malte.sa...@chemie.uni-marburg.de 
<mailto:malte.sa...@chemie.uni-marburg.de>> wrote:


[...] in version 6.1/6.2 I get:

/ Starting magnetic structure//
// atomic species   magnetization//
//    U  NaN/

Uranium is poisonous for people, Sodium Nitride for computer codes

[...] the structure doesn't contain Uranium atoms


Maybe I know what is happening and why: try first to run the same 
input without U (that is: ntyp=1, no line with U PP). If it works, 
apply the following patch, try again with U. A change done just before 
v.6.1 wasn't checking for a case like yours (no atoms of a given type)


Index: PW/src/move_ions.f90
===
--- PW/src/move_ions.f90    (revision 13970)
+++ PW/src/move_ions.f90    (working copy)
@@ -474,9 +474,11 @@
    END IF
 END IF
  END DO
- starting_magnetization(i) = starting_magnetization(i) / REAL(nt)
- angle1(i) = angle1(i) / REAL(nt)
- angle2(i) = angle2(i) / REAL(nt)
+ IF ( nt > 0 ) THEN
+    starting_magnetization(i) = starting_magnetization(i) / DBLE(nt)
+    angle1(i) = angle1(i) / DBLE(nt)
+    angle2(i) = angle2(i) / DBLE(nt)
+ END IF
   END DO
   DEALLOCATE ( r_loc, m_loc )

--
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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--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 39 5
http://www.uni-marburg.de/fb15/ag-kraus/



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[Pw_forum] Fwd: Error in final scf calculation using vc-relax

2017-10-30 Thread Malte Sachs 

Dear all,

I am performing spin polarized vc-relax calculations using QE 6.1 and 
6.2. For some inputs I am getting an error message in the final 
scf-calculation after reaching the final coordinates that freeze the 
calculation:


...

 Initial potential from superposition of free atoms
 Starting wfc are  120 randomized atomic wfcs +    2 random wfc

*Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.*

...

The error is reproducable for QE 6.1 and QE 6.2. However, using QE 
version 6.0 with the same compilation parameters the calculation works 
fine. I have noticed some differences in the output comparing version 
6.0 and 6.1/6.2. In version 6.0 the starting magnetic structure for the 
final scf calculation is initialized as provided by me in the input-file 
with the parameter "starting_magnetization":


/  Starting magnetic structure//
// atomic species   magnetization//
//    U    0.010//
//    Rh   0.010/

However, in version 6.1/6.2 I get:

/ Starting magnetic structure//
// atomic species   magnetization//
//    U  NaN//
//    Rh   0.000/

Did the initialization of the final scf step change from version 6.0 to 
6.1? And could this lead to the error? I am just a beginner in 
compilation issues. So I really would appreciate, if someone could give 
me a hint, why this error occurs. Attached you can find the input file. 
If you wish, I can send you the two output files for the 6.0 and 6.1 
run. (Don't wonder: the structure doesn't contain Uranium atoms as the 
input-file is generated by a script for a variable composition search.)


Best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 39 5
http://www.uni-marburg.de/fb15/ag-kraus/


  calculation  = 'vc-relax'
  restart_mode = 'from_scratch'
  prefix   = 'Rh_U'
  pseudo_dir = '/home/Sachsm/Promotion/Pseudos'
  wf_collect   = .false.
  disk_io = 'none'
  etot_conv_thr=1.0D-4
  forc_conv_thr=1.0D-3
  nstep = 30
/

  ibrav = 0 
  nat   = 12
  ntyp  = 2
  ecutwfc   = 95
  ecutrho   = 800 
  nspin = 2
  starting_magnetization(1) = 1.D-2
  starting_magnetization(2) = 1.D-2
  nosym = .true.
  occupations = 'smearing'
  smearing = 'gaussian'
  degauss = 0.02
/

  conv_thr = 5.D-7
  mixing_beta = 0.3
  mixing_mode = 'local-TF'
  electron_maxstep = 100
  mixing_ndim = 16
  !tqr = .true.
/

/

  cell_factor = 2.0
/
ATOMIC_SPECIES
 U 238.03 U.pbe-spn-kjpaw_MS.UPF
 Rh 102.91 Rh.pbe-spn-kjpaw_psl.1.0.0.UPF

 
CELL_PARAMETERS bohr
  9.7842   0.   0.
 -0.0002   8.9386   0.
  1.6341  -0.0019  13.1389
ATOMIC_POSITIONS {crystal} 
  Rh   0.668866 0.665740 0.084843
  Rh   0.335317 0.332555 0.918174
  Rh   0.835573 0.832321 0.418172
  Rh   0.168838 0.165944 0.584877
  Rh   0.835353 0.165795 0.918168
  Rh   0.168809 0.832431 0.084758
  Rh   0.668806 0.332215 0.584791
  Rh   0.335521 0.665993 0.418274
  Rh   0.002294 0.332422 0.251497
  Rh   0.501996 0.832334 0.751464
  Rh   0.502300 0.165962 0.251510
  Rh   0.001945 0.665799 0.751470
K_POINTS {automatic} 
   453  0 0 0


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Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2

2017-09-03 Thread Malte Sachs 

Dear Lorenzo,

I guess it comes from the pw.x input data description:

'cg' :

   Conjugate-gradient-like band-by-band diagonalization.
   Typically slower than 'david' but it uses less memory
   and is more robust (it seldom fails).


Best regards,

Malte


 




    diagonalization = 'cg'


Don't use CG, it is slow and does not converge "better" than davidson.

Why does everyone use CG diagonalization first thing when they have 
the slightest problem? (It is a serious question, if it is in some 
tutorial somewhere that tutorial needs to be corrected!)



--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05


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--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 39 5
http://www.uni-marburg.de/fb15/ag-kraus/



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[Pw_forum] XDM stress dependent on k-point parallelization?

2017-08-01 Thread Malte Sachs 

Dear all,

I have tried to perform vc-relax calculations with Quantum Espresso v6.0 
using the XDM Van-der-Waals correction. I get some strange results, 
because it seems that the calculated XDM stress depends on the k-point 
parallelization. As a test I performed three scf calculations using the 
same input (see attached) just variing the number of k-point pools:


2 pools with 3 k-points: XDM stress (-33.37 -33.37 -40.79)

3 pools with 2 k-points: XDM stress (-58.75 -58.75 -61.19)

6 pools with 1 k-point: XDM stress (-117.51 -117.51 -122.37)

The stress ratio 1: 1/2 : 1/3 is the inverse of the k-point ratio per 
pool... Has somebody seen something like this before?


Best regards,

Malte

--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 39 5
http://www.uni-marburg.de/fb15/ag-kraus/


calculation = 'scf',
title = 'UCl6_P-3m1'
verbosity = 'high'
prefix = 'UCl6_P3'
outdir = './outdir/'
pseudo_dir = '/home/Sachsm/Promotion/Pseudos/'
tstress = .true.,
wf_collect = .true.
etot_conv_thr = 1.0D-8,
forc_conv_thr = 1.0D-6
 /

ibrav = 4,
celldm(1) = 20.55532424,
celldm(3) = 0.461663392,
nat =  21,
ntyp = 2,
nbnd = 90,
occupations = 'fixed',
ecutwfc = 100,
ecutrho = 800,
vdw_corr = 'xdm',
xdm_a1 = 0.6512,
xdm_a2 = 1.4633,
 /
 
mixing_beta = 0.4,
mixing_mode = 'plain',
conv_thr = 1.D-10,
 /

 /
 
 /

K_POINTS (automatic)
  2 2 4 0 0 0

<>

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