Dear Jamie,
First of all, please note that you are not performing the DFT+U+V calculation
but DFT+U because you specified this:
HUBBARD {ortho-atomic}
U Fe1-3d 1e-10
U Fe2-3d 1e-10
U Mn1-3d 1e-10
U Mn2-3d 1e-10
U O-2p 1e-10
The pw.x code will perform DFT+U+V only if it detects at least one V parameter
in the input. So you should specify e.g. this:
HUBBARD {ortho-atomic}
U Fe1-3d 1e-10
U Fe2-3d 1e-10
U Mn1-3d 1e-10
U Mn2-3d 1e-10
V Fe1-3d O-2p 1 5 1e-10
I specified some random couple: 1st and 5th atom. The HP code will consider all
O atoms as Hubbard atoms and will perturb non-equivalent O atoms.
Now, coming to your problem. Your calculations crash because you are using the
same temporary directory for all calculations: outdir='outdir/'. So independent
HP calculations write and read to/from the same folder and this creates a mess.
Instead, for each independent calculation you need to use a separate temporary
directory, e.g. outdir1, outdir2, etc. So once you performed the ground-state
calculation using pw.x, just copy outdir to outdir1, outdir2, ... and run
independent HP calculations simultaneously:
HP run 1 : perturb_only_atom(5) = .true. -> outdir1
HP run 2 : perturb_only_atom(6) = .true. -> outdir2
...
HTH
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: Jamie Holber <[email protected]>
Sent: Friday, December 2, 2022 5:04:00 PM
To: Iurii TIMROV
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with Parallelization of Hp.x
Just uploaded.
Thanks,
Jamie
On Dec 2, 2022, at 10:56 AM, Iurii TIMROV
<[email protected]<mailto:[email protected]>> wrote:
Thanks! Could you upload please also the input and output files of the pw.x
calculations?
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: Jamie Holber <[email protected]<mailto:[email protected]>>
Sent: Friday, December 2, 2022 4:45:13 PM
To: Iurii TIMROV; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Problem with Parallelization of Hp.x
Hi Iurii,
Thanks for the response. I don’t believe it is a problem with disc space
because when I run the hp calculations in serial or I run hp.x calculations at
the same time with different outdir they run successfully.
I have uploaded the hp files to the google drive linked. I attempted to run
hp_atom5.in and hp_atom6.in at the same time.
https://drive.google.com/drive/folders/1gRVALU0B8CLsaKBZpXzvEFAHcb5dMXZ_?usp=share_link
Thank you,
Jamie
On Dec 2, 2022, at 6:04 AM, Iurii TIMROV via users
<[email protected]<mailto:[email protected]>>
wrote:
Dear Jamie,
The problem seems to occur when writing or reading files on a disc. Are you
sure that you have enough free disc space?
Could you provide please more details about your calculations? Please share
your input and output files for all pw.x and hp.x calculations that fail (e.g.
using Google Drive).
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users
<[email protected]<mailto:[email protected]>>
on behalf of Jamie Holber <[email protected]<mailto:[email protected]>>
Sent: Thursday, December 1, 2022 9:03:19 PM
To: [email protected]<mailto:[email protected]>
Subject: [QE-users] Problem with Parallelization of Hp.x
Hello everyone,
I am trying to replicate the U+V calculations for LiMnFePo4 as described in
Timrov, Iurii, Nicola Marzari, and Matteo Cococcioni. "HP--A code for the
calculation of Hubbard parameters using density-functional perturbation
theory." arXiv preprint arXiv:2203.15684
(2022).<https://arxiv.org/pdf/2203.15684.pdf> The hp files run fine when I run
them one at a time. However, when I try to parallelize over different perturbed
atoms by running them simultaneously as described in section 4.2 I receive
errors and at least one run fails. I have tried it on two different computing
cluster and they both failed, but with different error messages. I’ve included
the input files/errors below. Does anyone know of a way to solve this issue?
Input file 1:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(5) = .true.
/
Input file 2:
&inputhp
prefix = 'olivine', outdir='outdir/',
nq1 = 1, nq2 = 2, nq3 = 3,
conv_thr_chi = 1.0d-7,
niter_max=250,
dist_thr = 5.D-3
perturb_only_atom(6) = .true.
/
Errors from computing cluster 1
Error termination. Backtrace:
At line 700 of file buffers.f90 (unit = 20, file = 'outdir/olivine.wfc1')
Fortran runtime error: File cannot be deleted
Error termination. Backtrace:
#0 0x479784 in __buffers_MOD_close_buffer
at /home/jholber/LFP/QE_studies/copy/qe-7.1/PW/src/buffers.f90:700
#1 0x405a27 in hp_close_q_
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_close_q.f90:28
#2 0x4057c1 in hp_main
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:143
#3 0x404fac in main
at /home/jholber/LFP/QE_studies/copy/qe-7.1/HP/src/hp_main.f90:14
Errors from Computer clusters 2
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (22):
error writing file
"/home/holber/q-e/HP/examples/LFP/../../tempdir/HP/LFP.dwfc11"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Thank you,
Jamie Holber
University of Michigan
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_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
