[Pw_forum] Drawing 2D plane using XCRYSDEN

gt; Bipul Rakshit > Research Fellow, > S N Bose Centre for Basic Sciences, > Salt Lake, > Kolkata 700 098 > India > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum

[Pw_forum] SCF calculations for molecules in electric fields are not converged

), the calculations are get converged. Can anyone solve the convergence problem at higher E-field strength? Best Regards Jibiao Li Yangtze Normal University calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/jibiao

[Pw_forum] Unreasonable results of Projected PDOS onto molecular orbitals

Dear QE users and developers, Followed the instructions in the example directory, I successfully projected pdos of CO/Cu100 onto molecular orbitals of the CO molecule. However, the results are not satisfying because LUMO contributions to the pdos are too small. Would you please help me check

Re: [Pw_forum] error in total energy calculation

Dear Dhaval Satikunvar, This kind of zigzag in energy may not be related to any errors in calculations. Why not use a fitting procedure to obtain the smooth energy minimum? Jibiao Li -- Original -- From: "Dhaval Satikunvar";<dhavalsatikun

[Pw_forum] Iron surfaces with molecules adsorbed give wrong KS orbital levels

Dear QE experts, I am using iron as the surfaces to study the adsorption of several molecules on Fe(100), but the calculations give totally wrong eigenvalues at each kpoints, specifically I find core-level-like orbitals ranging from -90 eV to -40 eV are occupied (red color). I am very

[Pw_forum] QE calculations terminated with errors

I may get your help. Jibiao Li Yangtze Normal University Chongqing, China [bmllzr@bmllzr H.25ml]$ mpirun -np 8 pw.x Program PWSCF v.6.1 (svn rev. 13369) starts on 9Sep2017 at 2:31:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of ma

Re: [Pw_forum] QE calculations terminated with errors

Dear Prof. Paolo Giannozzi, Thank you very much for pointing out the errors. I have checked the input. As you said, the input is incomplete ( is missing) when doing a structural relax. It works now by adding list. Thanks again. Best Jibiao Li Yangtze Normal University Chongqing, China

[Pw_forum] Phonon calculations stooped with an error

? %% Error in routine phq_readin (1): no elec. field with metals %% stopping ... Jibiao Li Yangtze Normal University, China phonons at Gamma tr2_ph=1.0d-14, prefix='HbB.1ml', epsil=.true

[Pw_forum] NEB calculations stopped at the beginning

+H.out %% task # 0 from string_methods : error # 1 Neither a file to parse nor input files for each image found %% Could you please help me resolve this problem? Best Jibiao Li Y

Re: [Pw_forum] starting magnetization in nitrogen doped graphene

Dear B. SanthiBhushan, Yes, Simply set initial magnetic moments by starting_magnetization(1) and starting_magnetizaiton(2) for carbon and nitrogen. I guess 0.1 is sufficient for any doping configurations in your case. Best Jibiao Li -- Original -- From

Re: [Pw_forum] starting magnetization in nitrogen doped graphene

the magnetism is quite weak. Best Jibiao Li -- Original -- From: "B S Bhushan";<ecebhus...@gmail.com>; Date: Thu, Oct 5, 2017 08:25 PM To: "PWSCF Forum"<pw_forum@pwscf.org>; Subject: Re: [Pw_forum] starting magnetization in ni

[Pw_forum] Difficult to reach final path in NEB calculation

your help to resolve this issue and get the final path done. Best Jibiao Li Yangtze Normal Univeristy, China activation energy (->) = 5.592640 eV activation energy (<-) = 4.183596 eV imageenergy (eV)error (eV/A)frozen

[Pw_forum] NEB calculation error "You must init before find_unit"

#14 from find_unit : error # 1 You must init before find_unit %% Best Jibiao Li Yangtze Normal University, China___ Pw_forum mailing list Pw_forum

[Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso 5.1

. These outcomes are impossible for DFT calculations. The results from QE 6.1 is also unsatisfying;the 2pz states should not be populated at a deep level below -28 eV? Best Jibiao Li Yangtze Normal Univeristy, China CO.pw.inp calculation = 'scf' , restart_mode

Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1

. Does that mean intermolecular interactions in QE 5.1 are problematic? Sincerely Jibiao Li Yangtze Normal University, China -- Original -- From: "pascal.boulet";<pascal.bou...@univ-amu.fr>; Date: Tue, Oct 10, 2017 05:20 PM To: "

Re: [Pw_forum] Big Bugs in PDOS calculations for Quantum Espresso5.1

other checking further". I look forward to receiving a detailed response. Sincerely Jibiao Li -- Original -- From: "nicola.marzari";<nicola.marz...@epfl.ch>; Date: Wed, Oct 11, 2017 01:16 PM To: "PWSCF Forum"<pw_forum@pwscf.o

Re: [QE-users] Symmetry Errors of Phonon calculations appear

is not orthogonal %% stopping ... ------ Dr. 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://ww

[QE-users] read errors of phonon calcuations

xsd data file %% ------ Dr. 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 H

Re: [QE-users] read errors of phonon calcuations

. 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 -- From

[QE-users] Phonon calculations stopped unexpectedly

PID 0 on node mu01 exited on signal 6 (Aborted). -- ------ Dr. Jibiao Li, Lecturer Department of Material Science and Engineering Yangtze Normal University Juxian Dadao 16#, Fuling, Chongqing, China Email: ji

[QE-users] What's the correct way to perform BOMD at a given temperature

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

[QE-users] Symmetry Errors of Phonon calculations appear

# 2 D_S (l=3) for this symmetry operation is not orthogonal %% Dr. Jibiao Li, Lecturer Department of Material Science and Engineering Yangtze Normal University Juxian Dadao 16#, Fuling, Chongqing, China

[QE-users] Which pseudopotentials are supported by Car-Parrinello Molecular Dynamics in QE

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

[QE-users] Error in routine cdiaghg (1590): S matrix not positive definite

. 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

[QE-users] How to perform K-edge X-ray absorption calculations

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

Re: [QE-users] zero-point energy (ZPE) correction

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

Re: [QE-users] Computer dependent phonon frequencies

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

[QE-users] Computer dependent phonon frequencies

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

[QE-users] Strange frequencies hard to interpret

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

Re: [QE-users] Is this a bug in vc-relax of QE-6.4.1

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

[QE-users] Is this a bug in vc-relax of QE-6.4.1

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

Re: [QE-users] NEB.x: large error in first image, applying Electric field

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

[QE-users] Geometry optimization using lfcpopt exited without any error message

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

[QE-users] Geometry optimization using lfcpopt exited without any error message

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

[QE-users] configure error: Could not find required libxc library.

: 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

Re: [QE-users] configure error: Could not find required libxc library.

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

[QE-users] Compilation error of QE develop version

?? 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

[QE-users] Geometry optimization using lfcpopt exited without any error message

: 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

Re: [QE-users] Geometry optimization using lfcpopt exited without any error message

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

[QE-users] Error from calculations with NCPP+SCAN

. 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

Re: [QE-users] ONCV pseudopotential files are "not readable"

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

Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional

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

[QE-users] Unrecognized dft when specifying BEEF-vdW functional

... 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

Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional

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

Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional

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

Re: [QE-users] Unrecognized dft when specifying BEEF-vdW functional

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

[QE-users] ONCV pseudopotential files are "not readable"

readable %% % f le /home/yons/pseudo/ONCV/H_ONCV_PBE_sr.UPF not readable %% %%%% Dr. Jibiao Li, Department of Material Science and Engineering Yang

Re: [QE-users] Error from calculations with NCPP+SCAN

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

[QE-users] phonon calculations and el-ph couplings

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

Re: [QE-users] phonon calculations and el-ph couplings

-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

[QE-users] Report on a Bug in plotband.x

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

[QE-users] Phonon disperison calculations with nat_todo

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

[QE-users] Electron-phonon calculation exited during running

='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

[QE-users] Electron-phonon calculations stopped and exited

. 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

[QE-users] Error in routine local_dos from pp calculations

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

[QE-users] Doubts on phonon calculations under pressures

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

[QE-users] Doubts on phonon calculations under pressures

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

[QE-users] unrecognized dft in phonon calculations

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

Re: [QE-users] unrecognized dft in phonon calculations

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

Re: [QE-users] unrecognized dft in phonon calculations

Thank you so much for your kind reply. Many thanks --Original-- From: "Quantum ESPRESSO users Forum"

[QE-users] Why the choice of different spin orientations leads to completely the same total energy

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

[QE-users] Inconsistency | Is omega_ln truly in Kelvin

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

Re: [QE-users] Inconsistency | It seems that omega_ln is in the unit of meV rather than K

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

Re: [QE-users] Inconsistency | It seems that omega_ln is in the unit of meV rather than K

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

[QE-users] Inconsistency | It seems that omega_ln is in the unit of meV rather than K

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

Re: [QE-users] Convergence issue

Hi Mayuri, Please try to more extra bands by using nbnd, it usually helps convergence. Jibiao Li --Original-- From: "Quantum ESPRESSO

Re: [QE-users] problems computing cholesky

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

[QE-users] Calculations with van der Waals correction stopped with an error

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.

[QE-users] Why magnetic system give zero magnetic moment for all atoms

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

[QE-users] [SPAM] bug in running neb in QE6.8

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

[QE-users] ?????? bugs in running NEB in QE 6.8

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

Re: [QE-users] unrecognized dft in phonon calculations

(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

[QE-users] Errors in opening Na and K tags in PSlibrary

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

[QE-users] incompatible nr1x or nr2x error of charge density differences calculations

, 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

[QE-users] Errors in opening Na and K tags in PSlibrary

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

[QE-users] bugs in running NEB in QE 6.8

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

[QE-users] Projwfc | Cannot project on zero atomic wavefunctions

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

[QE-users] PP calculations do not produce 3D xsf format

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,

[QE-users] Catastrophic compilation errors of QE 6.8

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

Re: [QE-users] Catastrophic compilation errors of QE 6.8

Yes, the released 6.8 version. --Original-- From: "Quantum ESPRESSO users Forum"

[QE-users] How should I visualize outcomes of cp molecular dynamics

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

[QE-users] Polarizability Calculations of water adsorbed on a metal surface

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,

Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?

? 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

[QE-users] error of band-structure calculations with tpiba_c

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

Re: [QE-users] error of band-structure calculations with tpiba_c

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

Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?

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

[QE-users] Can QE project selected electronic states of selected atoms into the k-space?

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

Re: [QE-users] Can QE project selected electronic states of selected atoms into the k-space?

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

[QE-users] Projecting electronic states in the momentum space

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

[QE-users] Error about incorrect atomic position for ESM

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

Re: [QE-users] Error about incorrect atomic position for ESM

Dear Giuseppe, Thank you for your detailed answer which would be definitely helpful. Jibiao Li --Original-- From: "Quantum ESPRESSO

Re: [QE-users] error of band-structure calculations with tpiba_c

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

Re: [QE-users] error of band-structure calculations with tpiba_c

? %% 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

Re: [QE-users] error of band-structure calculations with tpiba_c

: "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

Re: [QE-users] error of band-structure calculations with tpiba_c

: 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

Re: [QE-users] error of band-structure calculations with tpiba_c

eigenvalues not converged %% Error in routine cdiaghg (793): S matrix not positive definite %% stopping ... Jibiao Li It looks like

Re: [QE-users] Run error of using M06 functional with libxc 6.0.0

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

[QE-users] Installation error of QE 7.1 with oneAPI

) 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

[QE-users] Run error of M06 exchange with libxc 4.3.4

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

[QE-users] Run error of input_dft with libxc 4.3.4

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

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