APPLICATION PROCESSES
= RANK 1 PID 145409 RUNNING AT ubuntue
= KILLED BY SIGNAL: 9 (Killed)
Any suggestion to resolve this problem?
I look forward to receiving your reply.
Sincerely
Jibiao Li
phonons at Gamma
inputph
tr2_ph=1.0d-14,
prefix='atop',
alpha_mix=0.15,
fildyn='phG.dyn
APPLICATION PROCESSES
= RANK 1 PID 145409 RUNNING AT ubuntue
= KILLED BY SIGNAL: 9 (Killed)
Any suggestion to resolve this problem?
I look forward to receiving your reply.
Sincerely
Jibiao Li
phonons at Gamma
inputph
tr2_ph=1.0d-14,
prefix='atop',
alpha_mix=0.15,
fildyn='phG.dyn
the method been implemented in the code later than 6.8? If not, do you have
a plan to include this method in the coming QE?
I look forward to receiving your reply.
Sincerely
Jibiao Li
phonons at Gamma
inputph
tr2_ph=1.0d-14,
prefix='atop',
alpha_mix=0.15,
fildyn='phG.dyn',
amass(1)=15.99
Hi, Dr. BOUAFIA
You need to use libxc by specifying input_dft in your input file.
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research
ID:http
...@qq.com
Thank you very much!
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research
ID:http://www.webofscience.com/wos/author/record/GLS-7259-2022
such as Pt?
Thank you very much!
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research
ID:http://www.webofscience.com/wos/author/record/GLS
Hi,Paolo
Thank you so much for your kind link. I have been searching for that in the
whole world, but nothing found. Why the link is absent in the official QE site?
Thanks so very much!
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian
f k-points (npk) = 4
Max angular momentum in pseudopotentials (lmaxx) = 4
%
Error in routine read_pp_semilocal (1):
error reading SL PPs
%
stopping ...
to upf
format?Can anyone show me the answer?
Thank you very much!
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research
ID:http
Dear All,
From the input description file, I learned that total potential= V_bare + V_H +
V_xc. I assume that V_H is the Hatree potential. Am I right?
Does it have a different definition?
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16
0 0 0
Au 2.9132799400
0.00 -0.30
0 0 0
Au 0.00
5.04594887000.00
0 0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue
3500.00
0 0 0
Au 1.4566399690
2.52297443500.00
0 0 0
Au 2.9132799400
0.00 -0.30
0 0 0
Au 0.00
5.04594887000.00
0 0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Jibiao Li
D
0.00
0 0 0
Au 1.4566399690
2.52297443500.00
0 0 0
Au 2.9132799400
0.00 -0.30
0 0 0
Au 0.00
5.04594887000.00
0 0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Jibiao
Hi,Fabrizio
Thank you for your kind clear answer. It really helps.
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
the
old full-name notation:
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
0.00
0 0 0
Pd 0.00
4.86664622100.00
0 0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408
tions are allowed when zero tails are present. The above example is
still valid by putting:input_dft = `XC-001I-000I-003L-130L' since no MGGA terms
are present.
Non-local terms can be included by just adding their name after the index
notation, for example:input_dft=`XC-001i-004i-013i-vdw2'"
Best
0
0 0 0
Pd 0.00
4.86664622100.00
0 0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus
)
make[1]: *** [../make.inc:16: gen_us_dj_gpu.o] Error 1
make[1]: Leaving directory '/home/jibiaoli/codes/espresso-7.1/upflib'
make: *** [Makefile:212: libupf] Error 1
Any idea to resolve this error? Thank you very much
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze
Hi??Chamara
Please make sure that the fox folder is there. I got the same error if the fox
folder is missing .
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Dear all,
I have a simple question about using "input_dft". Is it possible to use
different input_dft for different types of atoms in a system? In this way, the
system can be accurately described for some reasons.
Regards
Jibiao Li
Department of Materials Science and Engineerin
Ni in QE 7.1?
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID:54944118000
Web of Science Research ID:F-1905-2016
CONTROL
calculation =
'vc-relax' ,
restart_mode
to remove this error?
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
containing pdgemr2d... no
checking ELPA...
checking for Environ... not used
checking for ranlib... ranlib
checking for wget... wget -O
setting WGET... wget -O
checking for git... no
configure: error: git needed
Any idea to resolve this error?
Best
Jibiao Li
Department of Materials Science
Dear Giuseppe,
Thank you for your detailed answer which would be definitely helpful.
Jibiao Li
--Original--
From:
"Quantum ESPRESSO
0.1720290525
C 3.7096081115
10.70804183350.1894854994
C 4.9453339628
11.42069563730.2114298160
C 6.1802465576
10.70595325100.2075739383
C 7.4159381224
11.41896234640.2098980144
K_POINTS automatic
2 2 4 0 0 0
Jibiao Li
Department of Materials
eigenvalues not converged
%%
Error in routine cdiaghg (793):
S matrix not positive definite
%%
stopping ...
Jibiao Li
It looks like
:
a serial algorithm will be used
(nothing else)
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
--Original--
From
:
"Quantum ESPRESSO users Forum"
http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home
Il giorno gio 8 set 2022 alle ore 10:21 Jibiao Li http://www.resear
Hi, Giovanni
I used command: mpirun -np 2 pw.x http://www.researcherid.com/rid/A-1951-2009
Web page:https://sites.google.com/view/giovanni-cantele/home
Il giorno gio 8 set 2022 alle ore 10:21 Jibiao Li http://www.researcherid.com/rid/A-1951-2009 Web page:
https://sites.google.com/view
?
%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal
with no planes. Use pencil decomposition (-pd .true.)
%%
Any idea to remove this error?
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China
reading tpiba k points
%%
Something wrong with my input format below?
K_POINTS tpiba_c
3
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.5 0.0
I look forward to receiving your solution.
Jibiao Li
Department of Materials Science
? The latter
question is more relevant to my concern. I look forward to receiving your reply.
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F
DearLorenzo
Let me be clear. My question actually is "Can QE projectselected
electronic states of selected atoms into the first BrillouinZone?"
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, Ch
Dear Lorenzo,
Thank you for your reply, but my question is "Can QE
projectselected electronic states of selected atoms into the momentum
space?" Clearly wave-functionsare things in the real space not the
momentum space.
Regards
Jibiao Li
Department of Materials Science and E
projecteither all or selected electronic states of selected
atoms into the k-space in QE?
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Jibiao Li
Department of Materials Science and Engineering
projecteither all or selected electronic states of selected
atoms into the k-space in QE?
Regards
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research
to visualize it?
Regards
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Publons: https://publons.com/researcher/2283103/jibiao-li/
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao
file *.xsf" but
never finish
Calling punch_plot, plot_num = 0
Writing data to file mol_den
Reading data from file mol_den
Writing data to be plotted to file mol_den.xsf
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling,
2.0244612923
1.2352374339 1.8175539219
Se
-0.0024465720
4.6710668096 1.7993247490
Se
4.0819751445
4.6894743314 1.8087753819
Se
6.1346094708
1.2375994064 1.8159705186
K_POINTS automatic
4 4 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian
Yes, the released 6.8 version.
--Original--
From:
"Quantum ESPRESSO users Forum"
make[1]: Leaving directory '/home/jibiaoli/codes/espresso-6.8/install'
make: *** [Makefile:230: libcuda] Error 2
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com
Sorry, Paolo, I just found its a problem of job submitting format. When I added
211 to the end of the command: mpirun -np 50 neb.x -inp ufu.neb.inp
ufu.neb.out, everything goes smoothly. Thank you for your time.
Jibiao Li
000 0
0 0
Li
6.813000
0.00 0.00 0
0 0
Li
6.813000
3.406500 0.00 0
0 0
Li
6.813000
6.813000 0.00 0
0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Dr. Jibiao Li,
Department o
0 0 0
Li
6.813000
6.813000
0.00 0 0 0
END_POSITIONS
K_POINTS automatic
4 4 1 0 0 0
END_ENGINE_INPUT
END
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu
,
weight(3) = -1.0,
fileout = 'dif_den_2d.xsf' ,
iflag = 2 ,
output_format = 3 ,
e1(1) = 0,
e1(2) = 1.379804477,
e1(3) = 0,
e2(1) = 0,
e2(2) = 0,
e2(3) = 3.390902419,
x0(1) = 0.5,
x0(2) = 0,
x0(3) = 0,
nx = 56 ,
ny = 138 ,
/
Dr. Jibiao Li,
Department of Material
with errno=28 No space left on
device
Can anyone fix it as soon as possible
Sincerely
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao
Dear All,
Here I am reporting a small error in opening Na and K tags in PSlibrary online
file_put_contents(): write of 684 bytes failed with errno=28 No space left on
device
Can anyone fix it as soon as possible
Sincerely
Dr. Jibiao Li,
Department of Material Science and Engineering
0.0 0.0
FREQUENCIES
2
0.0d0
1.5d0
I am eager to know whether I can use the similar approach to calculate
Polarizability of a water molecule adsorbed on a metal surface. In this
curcirmstance, is my choice of adding "nat_todo" in the input file working ?
Sincerely
Dr. Jibiao Li,
(1,4,13,0,1,0,0)
-^
dft_mod.f90(189): error #6784: The number of actual arguments cannot be greater
than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
dft_defined = xclib_set_dft_IDs(1,4,28,0,1,0,0)
What should I do to solve this problem?
Best
Jibiao Li
phonon calculations? These questions puzzled me for a long
time. Could any body help me?
Best
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao
phonon calculations? These questions puzzled me for a long
time. Could any body help me?
Best
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao
Thank you so much for your kind reply. Many thanks
--Original--
From:
"Quantum ESPRESSO users Forum"
Dear Fabrizio,
During my calculations, I found that only this combination gives acceptable
description about the system. This means this conbination must be used if we
expect useful outcomes. Please tell me is there any other way to continue my
calculations?
Best
Jibiao Li
0.00 0 0 0
Pd
2.8130829080
0.00
0.00 0 0 0
Pd
0.00
4.8724025220
0.00 0 0 0
K_POINTS automatic
4 4 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia
K_POINTS automatic
2 1 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com___
Quantum
Dear Mitsuaki,
Thank you very much for pointing out the crux. I just realize that the
structure is not stable under high pressure. Things are different from the
cubic H3S structure without the carbon replacement.
Sincerely
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze
Dear Mitsuaki,
I got the same outcome. Actually the structure is relaxed under a high pressure
(see the input below) before the scf calculation. In the scf calculation, there
is no option to specify the applied pressure. Is this the right way to do Tc
calculations for materials under high
Dear All,
I am trying to calculate Tc of the C-S-H system by simply replacing one S atom
by one C atom in the cubic cell. Followed by the instruction by Dr. Mitsuaki
Kawamura, I computedlambda and omega_ln with matdyn.x by using the
tetrahedron method (see the inputs).
However, I found the
Dear All,
I am trying to calculate Tc of the C-S-H system by simply replacing one S atom
by one C atom in the cubic cell. Followed by the instruction by
Dr.Mitsuaki Kawamura, I computedlambda and omega_ln with matdyn.x
by using the tetrahedron method (see the inputs).
However, I found the
7849236132
1.2436057457 0.8730599352
C
11.7383344691
3.6989245238 0.8730590021
C
11.7849236132
6.1542433010 0.8730599352
K_POINTS automatic
1 2 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Em
2.4525476568 0.8730541166
C
9.6256116280
4.9453013898 0.8730541166
C
11.7849236132
1.2436057457 0.8730599352
C
11.7383344691
3.6989245238 0.8730590021
C
11.7849236132
6.1542433010 0.8730599352
K_POINTS automatic
1 2 1 0 0 0
Dr. Jibiao Li,
Department of Material Science
Hi, All
My NEB calculations with the the parameters below go smoothly
vdw_corr
= 'grimme-d2' ,
but when I tried to perform NEB calculations with the following parameters
vdw_corr
= 'grimme-d3' ,
but the program stopped and gave the error below. The input file is listed.
please lower the values of the number of cpu and ecut
---Original---
From: "Riemann Derakhshan"___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
Hi Mayuri,
Please try to more extra bands by using nbnd, it usually helps convergence.
Jibiao Li
--Original--
From:
"Quantum ESPRESSO
r in 6.4.1
Hope you can fix it in the coming release.
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.n
-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.c
h_dir/elph.inp_gamma.74
elph_dir/elph.inp_gamma.75
elph_dir/elph.inp_gamma.76
elph_dir/elph.inp_gamma.77
elph_dir/elph.inp_gamma.78
elph_dir/elph.inp_gamma.79
elph_dir/elph.inp_gamma.80
elph_dir/elph.inp_gamma.81
elph_dir/elph.inp_gamma.82
elph_dir/elph.inp_gamma.83
elph_dir/elph.inp_gamma.84
0.10
Dear All,
Is it possible to do phonon dispersion calculations with nat_todo option? I am
only interested in adlayers adsorbed on a metal surface. May I do this with QE?
Sinerely
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16
. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile
='bulk.dyn',
electron_phonon='interpolated',
el_ph_sigma=0.005,
el_ph_nsigma=10,
trans=.true.,
ldisp=.true.,
nq1=8, nq2=8, nq3=8,
search_sym=.false.,
/
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email
:
Writing output data file ./atop.save/
(exited without any error message)
What's wrong with my calculations? Is it a bug of the code?
The input file is attatched for further examination. Please help me resolve
this unexpected error
Dr. Jibiao Li,
Department of Material Science
Hi, Minoru
What I saw in your email is the garbled codes. Could you please reply again to
my email box: jibia...@foxmail.com
Let me repeat the previous email
I am performing calculations of geometry optimization using lfcpopt (QE develop
version), but the calculation always exited after
0 0 0
Pd 4.126710530 2.382557436
0.0 0 0 0
Pd 6.877850884 7.147672307
0.0 0 0 0
K_POINTS automatic
4 4 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia
Dear QE users and developers,
I am performing calculations of geometry optimization using lfcpopt (QE develop
version), but the calculation always exited after the first step of the
optimization. Prior to the second optimization step, It simply stopped after
the following message:
Writing
Hi, Fabrizio
Thank you so much. It works!
Jibiao Li
--Original--
From:"Fabrizio Ferrari"https://www.researchgate.net/profile/Jibiao_Li
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantu
: Could not find required libxc library.
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile
??
Makefile:193: recipe for target 'mods' failed
make: *** [mods] Error 1
Any idea to resolve this problem? Need your help
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia
n 29, 2020 at 11:48 AM Jibiao Li https://www.researchgate.net/profile/Jibiao_Li
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailma
Hi, Fabrizio,
Thank you for the kind reply. I specified input_dft ='GGA_XC_BEEFVDW', but the
error remains: unrecognized dft
Did I do something wrong with the input ?
Regards
Jibiao Li
--Original--
From:"Fabrizio Ferrari"https://www.tddft.or
un 29, 2020 at 11:48 AM Jibiao Li https://www.researchgate.net/profile/Jibiao_Li
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/ma
Hi, All
Isn't the BEEF functional included in LIBXC 4.3.4? Does the errors suggest that
it may not be included in LIBXC 4.3.4?
Best
Jibiao Li
--Original--
From:"Fabrizio Ferrari"https://www.researchgate.net/profile
...
END_POSITIONS
K_POINTS automatic
2 2 1 0 0 0
END_ENGINE_INPUT
END
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https
Hi, Fabrizio
I have successfully compiled libxc v4.3.4 with QE 6.4.1 by specifying the flags
in DFLAGS
DFLAGS = -D__LIBXC
-D__INTEL -D__FFTW3 -D__MPI -D__PARA
LD_LIBS =
-L/home/yons/codes/libxc-5.0.0/lib -lxcf90 -lxc
It seems that libxc v5.0.0 does not work with QE 6.5
Thanks
Hi, Paolo
I downloaded those pp files from the offical website of QE. I am using QE
6.4.1. What's wrong with the PP files?
Jibiao Li
--Original--
From:"p.giannozzi"https://www.researchgate.net/profile
. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile
readable
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le /home/yons/pseudo/ONCV/H_ONCV_PBE_sr.UPF not readable
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Dr. Jibiao Li,
Department of Material Science and Engineering
Yang
Hi, Masumeh
I guess atomic positions of frozen atoms are not the same. Please carefully
check the atomic positions.
Best
Jibiao Li
--Original--
From:"Masum Alihosseini"___
Quantum ESPRESSO is suppor
Hi, Lorenzo
It complaint in the output "noncollinear stress +GGA in not implemented". What
should I do next if I insist on using spin orbital coupling ?
Regards
Jibiao Li
--Original--
From:"Lorenzo Paulatto"https://www.researchgate.n
6.106237815 0.0
Te 4.230525655
2.442495126 0.0
Te 2.115262828
6.106237815 0.0
K_POINTS automatic
4 4 1 0 0 0
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia
with a core-hole for the K-edge
spectra? I am very pleased to receive your pseudopotential file if you
have a copy on your computer. Can anyone help me ?
Sincerely
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile
Hi, Tom
Here is an example for phonons at Gamma
phonons at Gamma
tr2_ph=1.0d-14,
prefix='sym',
alpha_mix=0.1,
fildyn='phG.dyn',
amass(3)=107.8682,
amass(1)=15.999,
amass(2)=1.0079,
outdir='./'
nat_todo=5,
/
0.0 0.0 0.0
1 2 3 4 5
Dr. Jibiao Li,
Department of Material
Dear Prof. Paolo Giannozzi,
The two computers have the exact same OS (ubuntu), compilers (ifort),
libraries, and parallel environments installed. It really strange why different
results produced by the same inputs. Can anyone help me?
Best
--
Dr. Jibiao Li,
Department
0 0 0
phonons at Gamma
tr2_ph=1.0d-14,
prefix='sym',
alpha_mix=0.1,
fildyn='phG.dyn',
amass(1)=107.8682,
amass(2)=15.999,
amass(3)=1.0079,
outdir='./'
nat_todo=5,
/
0.0 0.0 0.0
1 2 3 4 5
--
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtz
4.325691773 -0.832472253 0.00 0 0
K_POINTS automatic
4 4 1 0 0 0
phonons at Gamma
tr2_ph=1.0d-14,
prefix='sym',
alpha_mix=0.1,
fildyn='phG.dyn',
amass(1)=196.966,
amass(2)=15.999,
amass(3)=1.0079,
outdir='./'
nat_todo=5,
/
0.0 0.0 0.0
1 2 3 4 5
Dear all,
I am new to Car-Parrinello Molecular Dynamics in QE. Which pseudopotentials are
supported by Car-Parrinello Molecular Dynamics in QE? Norm-conserving
pseudopotentials? ultrasoft pseudopotentials or PAW pseudopotentials?
Best
--
Dr. Jibiao Li,
Department
Pd 4.1267105302.3825574360.00 0 0
Pd 6.8778508847.1476723070.00 0 0
K_POINTS automatic
4 4 1 0 0 0
--
Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongq
. Jibiao Li, Lecturer
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
-- Original --
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