subject: problem in cppp.x executable
<https://lists.quantum-espresso.org/pipermail/developers/2011-February/000102.html>
Dear QE Developers,
I am getting an error while post processing using cppp.x
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cppp (1):
Cannot open file ./tmp//h2o_51.save/data-file.xml
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Hussain
MS student
QAU, Islamabad Pakistan.
On Mon, Nov 4, 2019 at 4:01 PM
<[email protected]
<mailto:[email protected]>> wrote:
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Today's Topics:
1. relation between Hubbard-U and core charge? (Malte Sachs)
2. Re: DFT + U not working on Sn 4d (Ari P Seitsonen)
3. Re: Error in interploation of IFCs by matdyn.x (Lorenzo
Paulatto)
4. Plotting a 3D band plot using Quantum Espresso (Vasilios
Passias)
5. Re: How to plot phonon band structure with LO-TO splitting
(Lorenzo Paulatto)
6. compiling GPU enabled version of QE:
q-e-gpu-qe-gpu-6.4.1a1.tar.gz (Mohammad Moaddeli)
7. Re: How to plot phonon band structure with LO-TO splitting
(Dr. K. C. Bhamu)
8. Re: How to plot phonon band structure with LO-TO splitting
(Lorenzo Paulatto)
9. Re: How to plot phonon band structure with LO-TO splitting
(Dr. K. C. Bhamu)
----------------------------------------------------------------------
Message: 1
Date: Sun, 3 Nov 2019 14:59:47 +0100
From: Malte Sachs <[email protected]
<mailto:[email protected]>>
To: Quantum Espresso users Forum <[email protected]
<mailto:[email protected]>>
Subject: [QE-users] relation between Hubbard-U and core charge?
Message-ID:
<[email protected]
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"; Format="flowed"
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-Universit?t Marburg
Hans-Meerwein-Stra?e 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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Message: 2
Date: Sun, 3 Nov 2019 15:56:34 +0100 (CET)
From: Ari P Seitsonen <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] DFT + U not working on Sn 4d
Message-ID:
<[email protected]
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"; Format="flowed"
Dear ?, (please read the instructions about posting to this Forum,
signing
and affiliation)
Does your pseudo potential or PAW data set include the d
orbital in the
valence of the atomic species? If yes, did you check in the file
'Modules/set_hubbard_l.f90' that the l for the element in question
is set?
At least in version 6.4 of QE I did not find 'Sn'. If needed, please
modify the file, recompile and try again.
Well, I am just guessing...
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected]
<mailto:[email protected]> / http://www.iki.fi/~apsi/
Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sat, 2 Nov 2019, ?? ??? wrote:
>
> Hello,
>
> As indicated in the literature (for example
https://www.sciencedirect.com/science/article/pii/S0927025616300672)
people apply a Hubbard potential around 8
> or 9 eV to correct the band gap of pure SnS2 from around 1.3 eV
with only GGA to around 2 eV after applying U.
>
> Knowing that Sn d orbital is closed shell orbital (d10), I
applied U of 9 eV but band gap is not changing unlike what is
reported in the literature, is it
> because it is closed shell, if so why it worked for other people ?
>
> I'm attaching the result of the calculation with and without U,
and the density of states for both which look the same.
>
> Best
>
> [mdnform?OpenForm&[email protected]
<mailto:[email protected]>&[email protected]
<mailto:[email protected]>&key=E455F3F7280BDC0A492584A6004F55D7]
>
------------------------------
Message: 3
Date: Sun, 3 Nov 2019 16:17:48 +0100
From: Lorenzo Paulatto <[email protected] <mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: Re: [QE-users] Error in interploation of IFCs by matdyn.x
Message-ID: <[email protected]
<mailto:[email protected]>>
Content-Type: text/plain; charset=gbk; format=flowed
It could be a problem in the conversion script, I only tested it
on the
examples that I used it for. If you send me the data required to
reproduce your calculation I can have a look
cheers
On 11/1/19 5:36 AM, Hao Gao wrote:
> Dear all,
>
> l am working on calculating anharmonic superconducting Tc. I have
> obtained anharmonic 2nd-order IFCs in phonopy's format. Then I use
> import_phonopy_qe.py in d3q to convert phonopy's IFC to QE
format and
> phonon dispersions can be calculated by matdyn.x in QE. For 2x2x2
> supercell, the dispersions calculated by phonopy and matdyn.x
are same.
> However, for 3x3x3 supercell, there are lager imaginary modes after
> matdyn.x's interpolation while the phononpy's results are OK.
How to
> solve the issue?
>
> I have attached the phonon dispersions.
>
> Sincerely,
> Hao Gao
>
>
>
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
--
Lorenzo Paulatto - Paris
------------------------------
Message: 4
Date: Sun, 3 Nov 2019 20:52:47 -0600
From: Vasilios Passias <[email protected]
<mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: [QE-users] Plotting a 3D band plot using Quantum Espresso
Message-ID:
<CA+BV=ck=ZVAtDiuoR+JahGr4sRE5XpMXszUQ+8Ecn=gvzrb...@mail.gmail.com
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"
Hello everyone.
I want to plot a 3D band structure, by which I mean I want to plot the
Energy vs (kx,ky), using Quantum Espresso. I have the following band
calculation and band post-processing input files attached in this
message.
Everything works fine when I run these two files. As expected I
get a file
for each band (302 in total).
After merging all of these files into a single
file, Na3Bi_100_nlayer3_vac8A.bands.dat, I try to run plotband.x
with this
file there's an error: (STOP Error reading file header). I
believe that
this file does not have the right format to be used in plotband.x.
Is there a standard way to obtain a 3D plot band using these input
files?
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&CONTROL
calculation = 'bands',
restart_mode = 'from_scratch',
pseudo_dir = '/home/passias2/qe-6.3/pseudo/'
verbosity = 'high',
/
&SYSTEM
ibrav = 0,
nat = 24,
ntyp = 2,
occupations = 'smearing',
smearing = 'gaussian',
degauss = 1.0d-4
ecutwfc = 40.0,
ecutrho = 160.0,
nbnd = 302,
noncolin = .true.
lspinorb = .true.
/
&ELECTRONS
conv_thr = 1.0d-8,
mixing_beta = 0.1
/
ATOMIC_SPECIES
Bi 208.980 Bi.rel-pbe-dn-kjpaw_psl.1.0.0.UPF
Na 22.989 Na.rel-pbe-spn-kjpaw_psl.0.2.UPF
CELL_PARAMETERS angstrom
5.44800000000000 0.00000000000000 0.00000000000000
0.00000000000000 9.65500000000000 0.00000000000000
0.00000000000000 0.00000000000000 20.58161706618033
ATOMIC_POSITIONS angstrom
Na 0.0000000000 2.4137500000 4.0000000000
Na 0.0000000000 7.2412500000 4.0000000000
Na 2.7240000000 5.6288650000 5.5727021333
Na 0.0000000000 0.8013650000 7.1454042665
Na 0.0000000000 4.0261350000 7.1454042665
Na 2.7240000000 8.8536350000 5.5727021333
Bi 2.7240000000 2.4137500000 5.5727021333
Bi 0.0000000000 7.2412500000 7.1454042665
Na 2.7240000000 2.4137500000 8.7181063998
Na 2.7240000000 7.2412500000 8.7181063998
Na 0.0000000000 5.6288650000 10.2908085331
Na 2.7240000000 0.8013650000 11.8635106664
Na 2.7240000000 4.0261350000 11.8635106664
Na 0.0000000000 8.8536350000 10.2908085331
Bi 0.0000000000 2.4137500000 10.2908085331
Bi 2.7240000000 7.2412500000 11.8635106664
Na 0.0000000000 2.4137500000 13.4362127996
Na 0.0000000000 7.2412500000 13.4362127996
Na 2.7240000000 5.6288650000 15.0089149329
Na 0.0000000000 0.8013650000 16.5816170662
Na 0.0000000000 4.0261350000 16.5816170662
Na 2.7240000000 8.8536350000 15.0089149329
Bi 2.7240000000 2.4137500000 15.0089149329
Bi 0.0000000000 7.2412500000 16.5816170662
K_POINTS crystal_c
4
0.5 0.295368 0.0 10
0.0 0.0 0.0 10
0.66667 0.0 0.0 10
0.0 0.0 0.0 10
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&BANDS
prefix = 'pwscf'
outdir = '.'
plot_2d = .true.
filband = 'Na3Bi_100_nlayer3_vac8A.bands.dat'
/
------------------------------
Message: 5
Date: Mon, 4 Nov 2019 09:15:38 +0100
From: Lorenzo Paulatto <[email protected] <mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: Re: [QE-users] How to plot phonon band structure with LO-TO
splitting
Message-ID: <[email protected]
<mailto:[email protected]>>
Content-Type: text/plain; charset=utf-8; format=flowed
> Could someone please guide me how to plot phonon band structure
with the
> LO-TO splitting?
LO-TO splitting is automatically included if you do the phonon
calculation for an insulator (i.e. no smearing in pw.x)
kind regards
--
Lorenzo Paulatto - Paris
------------------------------
Message: 6
Date: Mon, 4 Nov 2019 12:00:10 +0330
From: Mohammad Moaddeli <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: [QE-users] compiling GPU enabled version of QE:
q-e-gpu-qe-gpu-6.4.1a1.tar.gz
Message-ID:
<canfjyhr1ojfblo+c9tq3qpbjfmzmaz0ijvqdu_44pjf9+92...@mail.gmail.com
<mailto:canfjyhr1ojfblo%2bc9tq3qpbjfmzmaz0ijvqdu_44pjf9%[email protected]>>
Content-Type: text/plain; charset="utf-8"
Dear all,
Thanks to the discussions with Pietro, I could successfully
install QE on a
supermicro x10, xeon E5-2650, NVIDIA GTX 1080 ti system (CentOS
7.7) with
following steps:
1) download the graphic card driver from NVIDIA website (version
430 for
me) and install it.
2) type "nvidia-smi" and " pgaccelinfo " in terminal to check if
the driver
is installed correctly.
3) install PGI compiler with all of its components. (for me, the 19.4
version is installed)
4) install CUDA (PGI has cuda itself, but I downloaded CUDA 10.1 from
NVIDIA website and installed it separately because it did not
respond, and
I do not know the reason).
5) download the GPU-enable of QE code (for me,
q-e-gpu-qe-gpu-6.4.1a1.tar.gz).
6) run ./configure ,for me:
./install/configure FC=pgf90 --with-cuda=/usr/local/cuda-10.1
--with-cuda-runtime=10.1 --with-cuda-cc=60 --enable-openmp
--with-scalapack=no
p.s.: set "--with-cuda-cc= " from the output of pgaccelinfo.
7) make ...
Mohammad Moaddeli
Shiraz University
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Message: 7
Date: Mon, 4 Nov 2019 13:59:11 +0530
From: "Dr. K. C. Bhamu" <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] How to plot phonon band structure with LO-TO
splitting
Message-ID:
<CAJYci+Q=RGjmGuQKFK+5-KxE=+pgvtgw-bngdvz4owgakdq...@mail.gmail.com
<mailto:[email protected]>>
Content-Type: text/plain; charset="utf-8"
Dear Lorenzo,
My motive is to plot phonon band structure with and without LO-TO
splitting in a single plot and I would run (may be wrong but
giving it a
try) two separate gamma calculation one with epsil=.false. and
other with .
true. for this.
If you have any previous experience then you can save my
computational time.
regards
Bhamu
On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto <[email protected]
<mailto:[email protected]>> wrote:
> > Could someone please guide me how to plot phonon band
structure with the
> > LO-TO splitting?
>
> LO-TO splitting is automatically included if you do the phonon
> calculation for an insulator (i.e. no smearing in pw.x)
>
> kind regards
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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------------------------------
Message: 8
Date: Mon, 4 Nov 2019 09:44:41 +0100
From: Lorenzo Paulatto <[email protected] <mailto:[email protected]>>
To: [email protected]
<mailto:[email protected]>
Subject: Re: [QE-users] How to plot phonon band structure with LO-TO
splitting
Message-ID: <[email protected]
<mailto:[email protected]>>
Content-Type: text/plain; charset=utf-8; format=flowed
you can just edit by hand the dyn1 file and remove the dielectric
constants and effective charges, then rerun q2r
regards
On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote:
> Dear Lorenzo,
>
> My motive is to plot phonon band structure with and without LO-TO
> splitting in a single plot and I would run (may be ?wrong but
giving it
> a try)two separate gamma calculation one with epsil=.false. and
other
> with .true.for this.
>
> If you have any previous experiencethen you can save my
computational time.
>
> regards
> Bhamu
>
>
> On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto
<[email protected] <mailto:[email protected]>
> <mailto:[email protected] <mailto:[email protected]>>> wrote:
>
> > Could someone please guide me how to plot phonon band
structure with the
> > LO-TO splitting?
>
> LO-TO splitting is automatically included if you do the phonon
> calculation for an insulator (i.e. no smearing in pw.x)
>
> kind regards
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>
> <http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> <mailto:[email protected]
<mailto:[email protected]>>
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
--
Lorenzo Paulatto - Paris
------------------------------
Message: 9
Date: Mon, 4 Nov 2019 14:14:38 +0530
From: "Dr. K. C. Bhamu" <[email protected]
<mailto:[email protected]>>
To: Quantum ESPRESSO users Forum <[email protected]
<mailto:[email protected]>>
Subject: Re: [QE-users] How to plot phonon band structure with LO-TO
splitting
Message-ID:
<cajyci+rzspai2am8osjkkeghbcjfizmktzzegxutx22b-rk...@mail.gmail.com
<mailto:cajyci%[email protected]>>
Content-Type: text/plain; charset="utf-8"
Thank you very much Dear Lorenzo.
I will do it.
Regards
Bhamu
On Mon, Nov 4, 2019 at 2:15 PM Lorenzo Paulatto <[email protected]
<mailto:[email protected]>> wrote:
> you can just edit by hand the dyn1 file and remove the dielectric
> constants and effective charges, then rerun q2r
>
> regards
>
> On 11/4/19 9:29 AM, Dr. K. C. Bhamu wrote:
> > Dear Lorenzo,
> >
> > My motive is to plot phonon band structure with and without LO-TO
> > splitting in a single plot and I would run (may be wrong but
giving it
> > a try)two separate gamma calculation one with epsil=.false.
and other
> > with .true.for this.
> >
> > If you have any previous experiencethen you can save my
computational
> time.
> >
> > regards
> > Bhamu
> >
> >
> > On Mon, Nov 4, 2019 at 1:46 PM Lorenzo Paulatto
<[email protected] <mailto:[email protected]>
> > <mailto:[email protected] <mailto:[email protected]>>> wrote:
> >
> > > Could someone please guide me how to plot phonon band
structure
> with the
> > > LO-TO splitting?
> >
> > LO-TO splitting is automatically included if you do the phonon
> > calculation for an insulator (i.e. no smearing in pw.x)
> >
> > kind regards
> >
> > --
> > Lorenzo Paulatto - Paris
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX
> > (www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>
> > <http://www.max-centre.eu/quantum-espresso>)
> > users mailing list [email protected]
<mailto:[email protected]>
> > <mailto:[email protected]
<mailto:[email protected]>>
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>
> )
> > users mailing list [email protected]
<mailto:[email protected]>
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso
<http://www.max-centre.eu/quantum-espresso>)
> users mailing list [email protected]
<mailto:[email protected]>
> https://lists.quantum-espresso.org/mailman/listinfo/users
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