Re: [QE-users] Bands calculation with lda+U and constrained magnetization

[Johnson, Miles R.]

Hi Paolo,

Thanks for the response, you're right I think it is tot_magnetization that 
causes the error. What do you mean by "disable the check"? As in during 
compilation?

Thanks,
Miles



From: Paolo Giannozzi 
Sent: Monday, February 27, 2023 1:51 AM
To: users@lists.quantum-espresso.org 
Cc: Johnson, Miles R. 
Subject: Re: [QE-users] Bands calculation with lda+U and constrained 
magnetization

"Constrained magnetization" is not the same as "nspin = 2": you are
fixing the size of the magnetization, not just its direction. Anyway:
"not tested" does not necessarily mean "not working". You may try to
disable the check and see what happens

Paolo

On 27/02/2023 02:02, Johnson, Miles R. wrote:
> Hi All,
>
> I've seen this problem posted in a few places, and I'm sure it has been
> answered but not in the places I've looked.
>
> lda+U computations only work with constrained magnetization (i.e.
> nspin=2), but the bands.x executable throws an error "The bands code
> with constrained magnetization has not been tested" when run with this.
> I've tried this with QE7.0 and QE6.5, same error. Deleting all the
> magnetization inputs in the pw.x bands calculation didn't seem to work.
> Does anyone have a workaround for this?
>
> Thanks,
> Miles Johnson
> PhD Candidate in Applied Physics
> California Institute of Technology
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

[QE-users] Bands calculation with lda+U and constrained magnetization

[Johnson, Miles R.]

Hi All,

I've seen this problem posted in a few places, and I'm sure it has been 
answered but not in the places I've looked.

lda+U computations only work with constrained magnetization (i.e. nspin=2), but 
the bands.x executable throws an error "The bands code with constrained 
magnetization has not been tested" when run with this. I've tried this with 
QE7.0 and QE6.5, same error. Deleting all the magnetization inputs in the pw.x 
bands calculation didn't seem to work. Does anyone have a workaround for this?

Thanks,
Miles Johnson
PhD Candidate in Applied Physics
California Institute of Technology
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

[QE-users] SIGSEGV with 7.1 but not 7.0

[Johnson, Miles R.]

Hello all,

I'm trying to perform a simple graphene computation with the following input I 
got from here: 
https://lists.quantum-espresso.org/pipermail/users/2010-May/016890.html. It 
works fine with qe-7.0, but consistently gives a SIGSEGV error with qe-7.1. Has 
some syntax changed in the new version or is this just a bug?


   calculation = 'scf'
   restart_mode='from_scratch'
   prefix='graphene'
   pseudo_dir='/home/milesj/qe-7.0_cp/pseudo/'
   outdir='/home/milesj/nonmag/tmp/'
/

   ibrav=4
   celldm(1)=4.6595
   celldm(3)=4.0571
   nat=2
   ntyp=1
   ecutwfc=40.0
   ecutrho=200.0
   occupations='smearing'
   smearing='gaussian'
   nbnd = 8
   degauss=0.02
/

   conv_thr =  1.0e-8
/
ATOMIC_SPECIES
   C12.011C_FR_stringent_sol.upf


ATOMIC_POSITIONS (angstrom)
   C0.0   0.0   0.0
   C1.232850116   0.706423116   0.0


K_POINTS {automatic}
   16 16 1 0 0 0

[cid:04fd52fe-fc90-4a6c-92b9-b1f46122be23]

Thanks,
Miles
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

Re: [QE-users] Interpretting projwfc.x output

[Johnson, Miles R.]

I'd like to add that the order described in the documentation does not apply to 
the total angular momentum, only spherical harmonics. It is not clear from the 
documentation what the order will be for noncolinear computations with spin 
orbit.

Thanks,
Miles Johnson
Applied Physics Phd Candidate
California Institute of Technology



From: users  on behalf of Johnson, 
Miles R. 
Sent: Thursday, November 17, 2022 1:34 PM
To: Paolo Giannozzi ; Quantum ESPRESSO users Forum 

Subject: Re: [QE-users] Interpretting projwfc.x output

Thank you for the response, but I was asking for clarification on the 
documentation. In other words, I read the documentation and I think I'm 
interpreting it correctly but I'm looking for confirmation.

Thanks,
Miles



From: Paolo Giannozzi 
Sent: Thursday, November 17, 2022 1:17 PM
To: Quantum ESPRESSO users Forum ; Johnson, 
Miles R. 
Subject: Re: [QE-users] Interpretting projwfc.x output

The ordering of spherical harmonics is given in the code documentation,
notably here:
   https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm100
Paolo

On 17/11/2022 21:23, Johnson, Miles R. wrote:
> Hi all,
>
> I'm trying to interpret the m labels in the output files.
>
> For collinear, spin-unpolarized, the projected dos is written PDOS_m. I
> would like to confirm that the m here labels real spherical harmonics
> https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics
>  
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Real_spherical_harmonics=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=S4nfO65rh7uURPyLUtSviHWJOoIQQifPmWvPdQYPz%2Bk%3D=0>
>
> In other words, the ordering is linear combinations of the complex
> spherical harmonics
> https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Complex_Spherical_harmonics
>  
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Complex_Spherical_harmonics=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=s50tNxbQTPhKzpmzuhRfL21dey5c1gxxyUFvm%2B4PM3c%3D=0>
>  such that the ordering of the phi dependence is 1,cos(phi), 
> sin(phi),cos(2phi),sin(2phi)...
>
> This interpretation remains true including spin-orbit coupling, except
> that m refers to m_j and the wavefunctions are eigenstates of
> J_z=L_z+S_z and J^2 as per standard addition of angular momentum.
>
> It's taken a little while for me to settle on this interpretation so
> just trying to confirm that I'm correct. Please let me know!
>
> Thanks,
> Miles Johnson
> Applied Physics Phd Candidate
> California Institute of Technology
>
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

Re: [QE-users] Interpretting projwfc.x output

[Johnson, Miles R.]

Thank you for the response, but I was asking for clarification on the 
documentation. In other words, I read the documentation and I think I'm 
interpreting it correctly but I'm looking for confirmation.

Thanks,
Miles



From: Paolo Giannozzi 
Sent: Thursday, November 17, 2022 1:17 PM
To: Quantum ESPRESSO users Forum ; Johnson, 
Miles R. 
Subject: Re: [QE-users] Interpretting projwfc.x output

The ordering of spherical harmonics is given in the code documentation,
notably here:
   https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm100
Paolo

On 17/11/2022 21:23, Johnson, Miles R. wrote:
> Hi all,
>
> I'm trying to interpret the m labels in the output files.
>
> For collinear, spin-unpolarized, the projected dos is written PDOS_m. I
> would like to confirm that the m here labels real spherical harmonics
> https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics
>  
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Real_spherical_harmonics=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=S4nfO65rh7uURPyLUtSviHWJOoIQQifPmWvPdQYPz%2Bk%3D=0>
>
> In other words, the ordering is linear combinations of the complex
> spherical harmonics
> https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Complex_Spherical_harmonics
>  
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Complex_Spherical_harmonics=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C=s50tNxbQTPhKzpmzuhRfL21dey5c1gxxyUFvm%2B4PM3c%3D=0>
>  such that the ordering of the phi dependence is 1,cos(phi), 
> sin(phi),cos(2phi),sin(2phi)...
>
> This interpretation remains true including spin-orbit coupling, except
> that m refers to m_j and the wavefunctions are eigenstates of
> J_z=L_z+S_z and J^2 as per standard addition of angular momentum.
>
> It's taken a little while for me to settle on this interpretation so
> just trying to confirm that I'm correct. Please let me know!
>
> Thanks,
> Miles Johnson
> Applied Physics Phd Candidate
> California Institute of Technology
>
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

[QE-users] Interpretting projwfc.x output

[Johnson, Miles R.]

Hi all,

I'm trying to interpret the m labels in the output files.

For collinear, spin-unpolarized, the projected dos is written PDOS_m. I would 
like to confirm that the m here labels real spherical harmonics  
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics

In other words, the ordering is linear combinations of the complex spherical 
harmonics 
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Complex_Spherical_harmonics
 such that the ordering of the phi dependence is 1,cos(phi), 
sin(phi),cos(2phi),sin(2phi)...

This interpretation remains true including spin-orbit coupling, except that m 
refers to m_j and the wavefunctions are eigenstates of J_z=L_z+S_z and J^2 as 
per standard addition of angular momentum.

It's taken a little while for me to settle on this interpretation so just 
trying to confirm that I'm correct. Please let me know!

Thanks,
Miles Johnson
Applied Physics Phd Candidate
California Institute of Technology

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

[QE-users] Pseudopotentials for magnetized computations

[Johnson, Miles R.]

Hi all,

I'm doing various computations for NiPS3, which is antiferromagnetic so the 
bulk of my computations are spin polarized. I was reading through the paper on 
GBRV pseudopotentials by David Vanderbilt's group, and they "recommend 
significant testing before using any pseudopotential in detailed magnetic 
calculations" while noting that their pseudopotentials did not perform super 
well for NiO at least partially due to complications with computing the 
magnetic properties of Ni. They also say the pseudopotentials were made without 
spin-orbit interactions, which I think may be important in my case (one paper 
suggests it as a cause for magnetic anisotropy).

Does anyone have suggestions for how to choose and test pseudopotentials when 
trying to do detailed magnetic computations? I would think a fully relativistic 
potential is best, but at first glance looking at the qe webpage 
(https://www.quantum-espresso.org/other-resources/), Don Hamann's code seems to 
be the only choice for those. Could other pseudopotentials potentially be 
better for my spin-polarized computations? How do I test their viability?

Any advice is welcome.

Thanks!
-Miles

---
Miles Johnson
Applied Physics PhD candidate
California Institute of Technology
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

Re: [QE-users] segmentation fault with smeared calculation

[Johnson, Miles R.]

Hi Paolo,

I'm still getting the same error with a non-fully relativistic pseudopotential. 
I've been using pseudopotentials downloaded from the pseudodojo website - these 
were pbe-sol, with stringent accuracy. I should mention I also have not been 
able to get any scan scf calculation with magnetization to converge, but for 
the non-smeared trials the estimated scf accuracy just diverges and there is no 
error.

Thanks,
Miles

---
Miles Johnson
Applied Physics PhD candidate
California Institute of Technology

From: Paolo Giannozzi 
Sent: Friday, September 23, 2022 1:50 PM
To: Quantum ESPRESSO users Forum ; Johnson, 
Miles R. 
Subject: Re: [QE-users] segmentation fault with smeared calculation

I am not sure SCAN is supported for the fully-relativistic case

Paolo

On 23/09/2022 18:51, Johnson, Miles R. wrote:
> Hello,
>
> I've been trying to run an scf calculation with smeared occupations for
> NiPS3, and I keep getting the same segmentation fault error, pictured
> below from the object file. I've also attached a picture of most of the
> input file, as well as the end of the output file (which just terminates
> at the same point every run). I've run this calculation adding
> tot_magnetization=0 and using default occupations, and do not encounter
> the same error, so I assume the error has to do with adding in smeared
> occupations. I've tried the calculation with input_dft='scan' as well as
> 'rvv10-scan' and pbesol, and the error happens with all three but not
> all the time for pbesol.
>
> My fellow group members are also stumped. Any help is appreciated!
>
> Thanks,
> Miles
>
>
>
>
>
>
>
> ---SENDER---
> Miles Johnson
> Applied Physics PhD Candidate
> California Institute of Technology
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
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
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

[QE-users] segmentation fault with smeared calculation

[Johnson, Miles R.]

Hello,

I've been trying to run an scf calculation with smeared occupations for NiPS3, 
and I keep getting the same segmentation fault error, pictured below from the 
object file. I've also attached a picture of most of the input file, as well as 
the end of the output file (which just terminates at the same point every run). 
I've run this calculation adding tot_magnetization=0 and using default 
occupations, and do not encounter the same error, so I assume the error has to 
do with adding in smeared occupations. I've tried the calculation with 
input_dft='scan' as well as 'rvv10-scan' and pbesol, and the error happens with 
all three but not all the time for pbesol.

My fellow group members are also stumped. Any help is appreciated!

Thanks,
Miles



[cid:b7e054b6-768e-45bc-8b47-c23d84a8e758]
[cid:a1d0b81b-cab7-4b79-a65c-8102c2f003f6]
[cid:37925df0-fba2-4587-ba63-67f968974c09]

---SENDER---
Miles Johnson
Applied Physics PhD Candidate
California Institute of Technology
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

Re: [QE-users] [External Email] Re: Error in Band structure calculation using hybrid functionals

[Johnson, Miles R.]

Thanks! It looks like it was a memory issue, the scf calculation never finished 
and the error message turned out to be in a different output file.

From: Hari Paudyal 
Sent: Monday, September 19, 2022 1:58 PM
To: Quantum ESPRESSO users Forum 
Cc: Johnson, Miles R. 
Subject: Re: [External Email] Re: [QE-users] Error in Band structure 
calculation using hybrid functionals

Do you have enough memory? Looks like a memory issue.

Best,
Hari Paudyal

On Mon, Sep 19, 2022 at 4:34 PM Simon Imanuel Rombauer 
mailto:simon.romba...@student.uni-augsburg.de>>
 wrote:
Hello Miles,

I've followed the same tutorial to obtain the band structure and DOS for SrTiO3 
using the HSE functional. I used QE-7.1 and open_grid.x worked for me, so I 
suppose the problem has to do with your input files.
What do they look like?

Best,
Simon

Am Montag, September 19, 2022 19:45 CEST, schrieb "Johnson, Miles R." 
mailto:mjohn...@caltech.edu>>:

> Hello all,
>
> I am trying to follow this tutorial: 
> https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/
> in order to perform a band structure calculation using a hybrid functional 
> (hse). When I run the first scf calculation, it ends as shown in one of the 
> pictures below, saying the calculation converged but then having some kind of 
> "Bad Termination"; notably, it does not say it wrote all output data to the 
> .save file as it usually does.
>
> When I try to run open_grid.x as the next step specified in the tutorial, I 
> get an error as shown in the second picture, as though a file is missing.
>
> Some comments on the tutorial seem to be having the same issue, and the only 
> suggested solution is to use an older version of QE. Perhaps the tutorial is 
> just out of date for some reason - does anyone here know how to calculate a 
> band structure and/or density of states with hybrid functionals?
>
> Thanks,
> Miles
> [https://christophwolfat.files.wordpress.com/2018/10/bands-1.png]<https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/>
> Band structure calculations in QE using hybrid 
> functionals<https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/>
> In recent years the interest in hybrid functionals (that is the incorporation 
> of parts of Hartree-Fock exchange in calculations based on common 
> approximations of exchange-correlations such as LDA, GGA and so on) has 
> steadily increased owing to its improvement over most common functionals, 
> especially when it comes to band-gap calculation of extended solids - see…
> christoph-wolf.at<http://christoph-wolf.at>
>
>
> [cid:e273da82-0a5b-4ffc-862c-474975285499]
>
> [cid:bfc726b4-7cf7-46d7-92dc-e8f3c5d7c265]
> ---Sender---
> Miles Johnson
> Applied Physics PhD candidate, California Institute of Technology
> mjohn...@caltech.edu<mailto:mjohn...@caltech.edu>

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

Re: [QE-users] Quantum Espresso with LibXC

[Johnson, Miles R.]

This worked, thanks Paolo and Takahiro!

-Miles

---Sender---
Miles Johnson
Applied Physics PhD candidate, California Institute of Technology
mjohn...@caltech.edu

From: users  on behalf of Takahiro 
Chiba 
Sent: Sunday, September 4, 2022 1:00 AM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Quantum Espresso with LibXC

Hi Miles,

As Paolo pointed out, you need to use the same compiler. It seems that
you intend to use Intel compiler for QE, so you need to use it when
compiling libxc.

The procedure should be...
#
tar -xf libxc-5.2.3.tar.gz
cd libxc-5.2.3
# Need to specify explicitly!
CC=icc FC=ifort ./configure --prefix=$HOME/libxc-5.2.3-static
make -j | tee make.log
make check
make install

cd ../
tar -xf q-e-qe-7.1.tar.gz
cd q-e-qe-7.1/
# Specify the location of compiled libxc and QE install destination
./configure --with-libxc=yes
--with-libxc-prefix=$HOME/libxc-5.2.3-static --prefix=$HOME/qe7.1
make all -j | tee make.log
cd test-suite
make run-tests-parallel | tee tests.log
cd ../
make install
#

---Sender---
Takahiro Chiba
Master course student at CSE, Hokkaido University
takahiro_ch...@eis.hokudai.ac.jp
-
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

Re: [QE-users] Quantum Espresso with LibXC

[Johnson, Miles R.]

Hi Takahiro,

I'm using libxc version 5.2.3, downloaded from this website: 
https://tddft.org/programs/libxc/download/.

I've attached a picture of the file list.

Thanks!
Miles

---Sender---
Miles Johnson
Applied Physics PhD candidate, California Institute of Technology
mjohn...@caltech.edu
Libxc - a library of exchange-correlation functionals for density-functional 
theory - TDDFT<https://tddft.org/programs/libxc/download/>
Download Latest release. The sources for the latest stable release can be 
downloaded here: libxc-5.2.3.tar.gz. Development version. You can also get 
Libxc directly ...
tddft.org




[cid:aab23565-5798-4da1-b4d5-d27cb617d95d]

From: users  on behalf of Takahiro 
Chiba 
Sent: Saturday, September 3, 2022 4:46 AM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Quantum Espresso with LibXC

Hi Miles,

Could you...
1. tell us which version of libxc did you use?
2. show us the list of files in /home/milesj/LIBXC? ( find /home/milesj/LIBXC 
-type f )


P.S.
You should write your affiliation when you post here!

Sincerely,
Takahiro

---Sender---
Takahiro Chiba
CSE, Hokkaido University
takahiro_ch...@eis.hokudai.ac.jp<mailto:takahiro_ch...@eis.hokudai.ac.jp>
-


On Sat, Sep 3, 2022 at 4:44 AM Johnson, Miles R. 
mailto:mjohn...@caltech.edu>> wrote:
I posted this question on stackoverflow before finding this mailing list:
https://stackoverflow.com/questions/73576250/error-in-quantum-espresso-configuration-with-libxc

Essentially, I've downloaded and seemingly without error installed libxc, and I 
have the most recent distribution of quantum espresso. Without the --with-libxc 
flag it configures just find, but with the flag it cannot seem to find my libxc 
installation no matter where I put it. I've tried haphazardly looking through 
many forums and trying various solutions, and nothing has changed anything. No 
matter what I do, either it doesn't find libxc or doesn't look for it. When I 
try adding flags to the make.inc file after normal configuration like the 
documentation says as an alternative, make all fails with the error pictured 
below. I've made zero progress for more than a week and I really need help.

Thanks,
Miles

[cid:183032168d5cb971f161]
[X]<https://stackoverflow.com/questions/73576250/error-in-quantum-espresso-configuration-with-libxc>
Error in Quantum Espresso configuration with 
libxc<https://stackoverflow.com/questions/73576250/error-in-quantum-espresso-configuration-with-libxc>
Teams. Q for work. Connect and share knowledge within a single location that 
is structured and easy to search. Learn more about Teams
stackoverflow.com<http://stackoverflow.com>

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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

[QE-users] Quantum Espresso with LibXC

[Johnson, Miles R.]

I posted this question on stackoverflow before finding this mailing list:
https://stackoverflow.com/questions/73576250/error-in-quantum-espresso-configuration-with-libxc

Essentially, I've downloaded and seemingly without error installed libxc, and I 
have the most recent distribution of quantum espresso. Without the --with-libxc 
flag it configures just find, but with the flag it cannot seem to find my libxc 
installation no matter where I put it. I've tried haphazardly looking through 
many forums and trying various solutions, and nothing has changed anything. No 
matter what I do, either it doesn't find libxc or doesn't look for it. When I 
try adding flags to the make.inc file after normal configuration like the 
documentation says as an alternative, make all fails with the error pictured 
below. I've made zero progress for more than a week and I really need help.

Thanks,
Miles

[cid:656ce60e-ba47-45ae-a895-1bae2e8d49a8]
[https://cdn.sstatic.net/Sites/stackoverflow/Img/apple-touch-i...@2.png?v=73d79a89bded]
Error in Quantum Espresso configuration with 
libxc
Teams. Q for work. Connect and share knowledge within a single location that 
is structured and easy to search. Learn more about Teams
stackoverflow.com

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
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