Re: [QE-users] Optimal pw command line for large systems and only Gamma point

ful to Antonio. Best Giuseppe Quoting Nicola Marzari : On 13/05/2024 17:26, Giuseppe Mattioli wrote:     occupations= 'smearing'     smearing= 'cold'     degauss= 0.05 ! I know it's quite large, but necessary to stabilize the SCF at this preliminary stage (no geometry step done yet)     mixing_bet

Re: [QE-users] Optimal pw command line for large systems and only Gamma point

MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305

Re: [QE-users] Optimal pw command line for large systems and only Gamma point

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 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA

Re: [QE-users] atomic positions/coordinates for single molecule

/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The Quantum ESPRESSO

Re: [QE-users] Convergence problem with hydroxide

SG15 norm-conserving pseudopotentials but the PAW pseudopotential seems to do the same thing. Regards, Jeremy GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342

Re: [QE-users] Missing d orbital in projected band structure of CaC6

PRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferre

Re: [QE-users] Missing d orbital in projected band structure of CaC6

character of Calcium for my projected band structure calculations. Thank you for your time and assistance. Regards, Bruce GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06

Re: [QE-users] QE Terminated after some iteration

would greatly appreciate any guidance or support in resolving this matter. Kind regards, Mehran -- ** ** ** ** ** I-Form is funded under the Science Foundation Ireland Research Centres Programme and is co-funded under the European Regional Development Fund. ** ** ** ** ** GI

Re: [QE-users] vc-relax with PBE0 or HSE is not converging

ONS (crystal) Where this problem is coming from please and how can I fix it? I attached my input file Salma NAIMI PhD student - Mohamed 5 University-Rabat GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA

Re: [QE-users] no geometry information at the end

. I just want to have a geometry output, just a "template" of that geometry (I am also working with another code and I wish to compare). My question is: do I have to reach a minimum convergence so that QE printed out the geometry?  Thanks again, David. Giuseppe Mattioli escribió

Re: [QE-users] no geometry information at the end

/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The Quantum

Re: [QE-users] Regarding upgradation of Quantum-esspresso.

sent help message help-mpi-errors.txt / mpi_errors_are_fatal [admin123-MS-7C37:159298] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages with best regards, Chethan V Research scholar University of Mysore On Fri, May 5, 2023 at 6:15 PM Giusepp

Re: [QE-users] Regarding upgradation of Quantum-esspresso.

ave already tried installing qe7.2 but even after installation the program is running with qe 6.6 only so how to resolve this issue. with best regards, Chethan V Research scholar University of Mysore On Fri, May 5, 2023 at 4:21 PM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote

Re: [QE-users] Regarding upgradation of Quantum-esspresso.

m espresso 6.6 in my workstation. Now i want to upgrade to the latest version i.e 7.2 but i dont no how to upgrade it. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 9067

Re: [QE-users] NEB: Atoms do not get relaxed

Слава Україні On Thu, 27 Apr 2023, Giuseppe Mattioli wrote: Dear Ari The NEB is not exactly "stuck" path length = 8.546 bohr path length = 9.216 bohr path length = 9.904 bohr The MEP length keeps increasing. Maybe a look into the t

Re: [QE-users] NEB: Atoms do not get relaxed

a would be appreciated; thank you in advance for any hints. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ Слава Україні GIUSE

Re: [QE-users] unconverged issue in spin-polarized SCAN calculations

Dr. Yi-min Ding GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The Quantum ES

Re: [QE-users] Are my PBE0 calculations running correctly?

ersity-Rabat From: users on behalf of Giuseppe Mattioli Sent: Thursday, March 2, 2023 12:46 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Are my PBE0 calculations running correctly? First of all it is not ZnO but CuI :-D Please *don't use PAW pseu

Re: [QE-users] Are my PBE0 calculations running correctly?

: Dear GIUSEPPE, It's my first time to use PBE0. I attached my input and output files. -- Salma NAIMI PhD student-Mohamed 5 University-Rabat From: users on behalf of Giuseppe Mattioli Sent: Thursday, March 2, 2023 12:10 PM

Re: [QE-users] Are my PBE0 calculations running correctly?

lowing lines to my input file in the block: input_dft='pbe0', nqx1 = 1, nqx2 =1, nqx3 =1, x_gamma_extrapolation = .true. exxdiv_treatment = 'gygi-baldereschi' --- Salma NAIMI PhD student-Mohamed 5 University-Rabat GIUSEPPE MATTIOLI CNR - ISTIT

Re: [QE-users] I'm confused about how to use PBE0

sieu 75252 Paris CX 05 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The

Re: [QE-users] Memory issues using pw.x

ed just let me know. Thank you, Joe From: users on behalf of Giuseppe Mattioli Date: Friday, 20 January 2023 at 11:23 To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Memory issues using pw.x ** THIS MESSAGE ORIGINATED OUTSIDE LOUGHBOROUGH UNIVERSITY ** ** Be wary of links or atta

Re: [QE-users] Memory issues using pw.x

ll aid in this request I will try to provide it. Thanks you again Joseph Page Research Associate Department of Physics Loughborough University j.pa...@lboro.ac.uk GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (R

Re: [QE-users] Problem with PBE0 calculation

bed this operation in the recent paper which is under review now. Hope this helps. Sincerely yours, M. V. Kondrin On 01/12/2023 11:03 AM, Giuseppe Mattioli wrote: AFAIK, nscf calculations are not compatible with EXX functionals. There are a few workarounds, like manually adding the band

Re: [QE-users] Problem with PBE0 calculation

> > > > cell_dynamics='bfgs', > > press = 0.0 > > cell_dofree = 'x', > > / > > ATOMIC_SPECIES > > H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF > > C 12.0107 C.pbe-n-rrkjus_psl.1.0.0.UPF > > > ATOMIC_POSITIONS {angstrom} > > > K

Re: [QE-users] Problem with PBE0 calculation

wn University GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The Quantum ESPRE

Re: [QE-users] 3d-rho resolution

ed. Please consider the environment before printing this email. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672

Re: [QE-users] using Hybrid functional in QE

= On Saturday, 7 January 2023 at 01:33:40 am GMT+1, Rameswar Bhattacharjee wrote: Hi Giuseppe,Thank you very much for sharing the input sample and your valuable suggestion. I will try to run a calculation with B3LYP/PBE0 and will see how it goes. Rameswar On Fri, Jan 6, 2023 at

Re: [QE-users] Is it possible to optimise the geometry using grimme D3 , M06 and HSEfunctional .?

l' for hse fnal grimme D3 M06 Looking forward for your reply GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___

Re: [QE-users] using Hybrid functional in QE

n 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/mailm

Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input

you Prof. Giuseppe Mattioli. I have a minor question regarding constraint magnetization. Can we report the numbers obtained from constraint magnetization calculations? Like in my case, I am trying to find a TS for O2 activation over a surface which I am unable to find using starting magnetization

Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input

of the crossing point, the singlet one on the right of the crossing point). HTH Giuseppe Quoting PARVEEN N/A : Thank you very much Prof. Giuseppe Mattioli for your answer. I have tried to calculate pathways using both spin states. Indeed, there is a crossing between the two spin surfaces (attached

Re: [QE-users] How to specify starting magnetization for different intermediate images in a single NEB input

, I wish to specify different starting magnetizations for different NEB images. How can I mention different starting magnetizations for different intermediate images in a single NEB input? Parveen Rawal, Research Scholar IIT Roorkee GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via

Re: [QE-users] Charge density difference of two structures that are a bit different (cell+geometry)

grid for both structures even that they are a bit different with respect to each other, so that the charge density difference calculation can be performed successfully. Thank you in advance. Sincerely yours, Ariadni Boziki University of Luxembourg GIUSEPPE MATTIOLI CNR - ISTITUTO DI

Re: [QE-users] hybrid fucntionals with any DFT one

ia. E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr https://sites.google.com/site/houariabdeslam/homepage === GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*prefe

Re: [QE-users] Is it possible to use different input_dft for different types of atoms

ina 408100 Scopus Research ID: 54944118000 Web of Science Research ID: F-1905-2016 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672

Re: [QE-users] Regarding antiferromagnetic state energy calculation

properties between two Fe atoms by considering a supercell. But I need to calculate the FM and AFM state energies within one Fe atom. Could you please help me sir? Thanking you Dhilshada V N GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Mo

Re: [QE-users] mixing distances

r the environment before printing this email. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___

Re: [QE-users] Calculation of high spin and low spin states in a single atom

his system. As per my knowledge ferro magnetic state energy calculated by taking parameters nspin= 2 starting magnetisation= value between -1 and +1 The system contains only one Nitrogen.How to calculate antiferromagnetic state energy? Could you please help me to solve this problem? GIUSEPPE MA

Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2

0 0 Do I need to provide starting magnetization for both the atoms? Will that have any effect? Or is there some other input flag that I need to use? Please help. Best, Eesha GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo

[QE-users] security code for downloading QE

Dear all I'm experimenting some problems when downloading QE as registered user... What is and Where can I get the "security code" asked when I try to log in? Thank you in advance Giuseppe GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P.

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

0.2098980144 K_POINTS automatic 2 2 4 0 0 0 Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Mon

Re: [QE-users] gamma points calculation

have been using quantum espresso for some time and using k points i came across a paper where a researcher used gamma points calculation owing to the size of the cell, i wanted to know when should one use the gamma k points caclculations  GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA

Re: [QE-users] relax : convergence NOT achieved after 80 iterations: stopping

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 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATER

Re: [QE-users] [SPAM] DFT-D3 and HP code

ading data with segmentation fault after printing D3 information. If I don't use DFT-D3, it works. This is for 7.1 version. I tried different machines and the same problem persists.   Is it a bug?   Thank you,  Sergey     Research Professor,   University of South Florida GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUT

Re: [QE-users] vdW not implemented for nspin > 1 in QE 6.5

g https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax

Re: [QE-users] Proper setup for organometalic system ....

st 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 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P.

Re: [QE-users] R: molecule dismantled during 'relax'

hts of how to remedy this situation? Regards Elie Moujaes Adjunct professor Federal University of Rondonia Porto Velho Brazil GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 T

Re: [QE-users] Calculating charge using a PDOS file

0.821E-07 0.821E-07 67.399 0.891E-07 0.891E-07 67.409 0.967E-07 0.967E-07 67.419 0.105E-06 0.105E-06 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 -

Re: [QE-users] Regarding bands

___ 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 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scal

Re: [QE-users] Regarding band gap error

don't get any band gap. After relaxation the structure is losing its symmetry. Please suggest to me is there any better way to couple these two space groups? Thank You GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM

Re: [QE-users] Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

s, Kejiang - Dr. Kejiang Li School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing Xueyuan Rd., Haidian District, Beijing 100083, P. R. China https://kejiangli.com/ GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA V

Re: [QE-users] Difference between pw.x and cp.x for relax, ve-relax calculation

ll the best, Kejiang - Dr. Kejiang Li School of Metallurgical and Ecological Engineering, University of Science and Technology Beijing Xueyuan Rd., Haidian District, Beijing 100083, P. R. China https://kejiangli.com/ GIUSEPPE MATTIOLI CNR - ISTITUTO DI STR

Re: [QE-users] Absorption spectrum using TDDFPT (turbo_lanczos.x)

gineering and Informatics Alice Perry Engineering Building National University of Ireland Galway, Ireland E-mail: v.christhunath...@nuigalway.ie Phone: +353 899811181, +91 9600752742 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotond

Re: [QE-users] [QE-Users]Bader charge analysis using USPP

Chemistry, IIT Roorkee GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The Quantu

Re: [QE-users] ghost like bands ?

input file. ———  1. message body and Bi-pdos Dear Giuseppe, Thank you for your comment. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672

Re: [QE-users] ghost like bands ?

est regards --- 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/ni

Re: [QE-users] ghost like bands ?

University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob

Re: [QE-users] transition state- using quantum espresso.

, I am a beginner in quantum espresso. My question is whether it is possible to achieve a transition state on a metal surface using quantum espresso. If the answer is yes, with which calculation code and how? Any of your guidance is valuable to me and I thank you for that GIUSEPPE

Re: [QE-users] About confirmation of ground state energy of isolated atom

. - Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P

Re: [QE-users] DFT relaxation steps

3.777084 5.115801 5.559899 Y 1.387236 2.358156 5.564942 Dr. Sunil Kumar Ph.D (Chemical Engg. IIT Delhi) M.Tech (Chemical Engg. IIT Delhi) B.Tech (Chemical Engg. IET-CSJMU Kanpur) Senior Scientist (E1) and Assistant Professor CSIR-National Metallurgical Laboratory Jamshedpur-8

Re: [QE-users] Need some suggestion regarding the band gap issue of Fe3O4

00 8.384000 0.00 0.00 0.00 8.384000 Thank you very much for having patience while going through this detailed email. I look forward to hearing from you. Regards K C Bhamu Postdoctoral Fellow School of Chemical Engineering University of Uls

Re: [QE-users] Vacuum-slab-vacuum (open boundary conditions)

ld like to run metal/organic/vacuum and using assume_isolated = "esm" esm_bc = "bc1" I suppose that the system is periodic in x and y directions and non-periodic in z. Is it right? Thank you so much for your help in advance. GIUSEPPE MATTIOLI CNR - ISTITUT

Re: [QE-users] seeking hints for nscf convergence in supercell

ollow your indications and, if the case, I'll feel free to phone you :D Thanks!!! Patrizio Giuseppe Mattioli ha scritto: Dear Patrizio Are you sure you need ecutwfc=100 Ry and ecutrho=12*ecutwfc to converge US pseudopotentials? Have you performed convergence tests on simple systems or flick

Re: [QE-users] Sub Orbital Order in PDOS

is there any way to distinguish sub oorbital like px,py,pz from those coloums. Thank You. Satya Research Scholar IIT Madras GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06

Re: [QE-users] seeking hints for nscf convergence in supercell

- ISMN Institute for the Study of Nanostructured Materials GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316

Re: [QE-users] unexpected compilation error QE 6.8

it is compiling smoothly while I'm writing this email disconnected from the internet. HTH, best regards, Pietro On 10/14/21 16:56, Giuseppe Mattioli wrote: Dear all After a successful ./configure, I'm facing a "new" problem in the compilation of QE 6.8. make tries to find and download som

[QE-users] unexpected compilation error QE 6.8

[1]: *** [libcuda_devxlib] Errore 2 make[1]: Leaving directory `/opt/local/QE/6.8/install' make: *** [libcuda] Errore 2 Any suggestion? Thank you in advance Giuseppe GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (

Re: [QE-users] Regarding projected density of state

umber and the number of nodes, though … Hope this clarifies a little bit the whole matter. SB On 9 Oct 2021, at 11:37, Giuseppe Mattioli wrote: Dear user (please sign your posts with name and affiliation) Orbitals are ordered according to pseudowavefunctions in the pseudopotenti

Re: [QE-users] Orbital specific bands

party software available for this ? please let me know . Thank You Satya Reseach Scholar IIT Madras GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06

Re: [QE-users] Regarding projected density of state

' , filproj = 'zn_proj.dat' , ngauss = 0, degauss = 0.01 , DeltaE = 0.01 , Emin = -8 , Emax = 8 , / Is it an indication error or something else GIUSEPPE MATTIOLI

Re: [QE-users] Computational calculation of M o F

of advanced materials like M o Fs What are important parameters we should keep in mind while doing SCF and other calculation of Mof With regards, Bilal Ahmad GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob

Re: [QE-users] pseudopotentials implemented in epsilon.x

) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax

Re: [QE-users] relax calculation

---= JOB DONE. =--= Thanks! GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 73056

Re: [QE-users] My input dont converge

s of this information is strictly prohibited. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail:

Re: [QE-users] My input dont converge

ystal Zn 0. 0.6667 0.0005 Zn 0.6667 0. 0.5005 O 0. 0.6667 0.3798 O 0.6667 0. 0.8798 K_POINTS automatic 5 5 3 0 0 0 i hope somebody can help me. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM)

Re: [QE-users] Regarding the calculation on spin and orbital moment

Panda Research Scholar Nano Magnetism and Magnetic Materials Laboratory IIT Bhubaneswar, India On Mon, May 3, 2021 at 1:32 PM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: Dear Soumyakanta Panda You should perform a post-processing calculation using projwfc.x, with input para

Re: [QE-users] Regarding the calculation on spin and orbital moment

contents of this information is strictly prohibited. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___

Re: [QE-users] HSE band structure QE6.3

0.000.000.000 It is very appreciated that give me some suggestions. Best regards, LIANG Xiongyi Postdoctoral Fellow City University of Hong Kong GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo

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

Chongqing, China Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com Homepage: https://www.researchgate.net/profile/Jibiao_Li GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred

Re: [QE-users] Simulated STM

if this question sounds trivial. Best regards, GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail

Re: [QE-users] (no subject)

are not implemented %%% I would be grateful to you if you could help me understand and solve this issue. Best regards, Mayank Dotiyal PhD Research Scholar Materials engineering IIT Gandhinagar -- *Regards,* *MD* GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA

Re: [QE-users] SCF convergence of cp.x vs. pw.x

4.0067N_ONCV_PBE-1.0.upf H 1.H_ONCV_PBE_sr.upf ATOMIC_POSITIONS angstrom ... .. -- IBS Center for Quantum Nanoscience Seoul, South Korea GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +3

Re: [QE-users] Adsorption energy between charged slab + anion

___ 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 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015

Re: [QE-users] Fwd: error with qe 6.5

SSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- José C. Conesa Research Professor Instituto de Catálisis y Petroleoquímica, CSIC Marie Curie, 2; Campus de Cantoblanco 28028 Madrid (Spain) Phone

Re: [QE-users] Linear Response and TD-DFPT

, but is not clear to me if this is ok or wrong... Does somebody know the differences and can give some insight or "simple" references to clarify me? Regards - Lucas Lodeiro GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo

Re: [QE-users] QE GPU Version - Error in SCF Calculations

eee_inexact is signaling —— Jatin Kashyap Ph.D. Student Dr. Dibakar Datta Group Department of Mechanical and Industrial Engineering New Jersey Institute of Technology (NJIT) University Heights Newark, NJ 07102-1982 Phone- (201)889-5783 Email- jk...@njit.edu GIUSEPPE MATTIOLI CNR - ISTITUTO DI STR

Re: [QE-users] Question rgd. q grid for HSE calculations

PRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +

Re: [QE-users] About VDW potential

R.O.C. Cell: +886-966-440-750 Office: +886-2-2787-3196 ___ 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 GIUSEPPE MATTIOLI CNR - IST

Re: [QE-users] vc-relax with PBE0 and QE6.7

, but with the same convergence parameters, same k-point grid... PBE0 is 300-400x slower than PBE for an SCF calculation. Is it the right order of magnitude? From: users on behalf of Giuseppe Mattioli Sent: Wednesday, January 20, 2021 6:22 AM To: users@lists.quantum-espresso.org Subject: Re: [QE-users

Re: [QE-users] vc-relax with PBE0 and QE6.7

need of PP with PBE0 and QE6.7? Thank you, Xavier GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672

Re: [QE-users] How i can get correct band gap by GGA+U method ?

rs mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 0

Re: [QE-users] convergence problem for a molecule

hank you very much K C Bhamu University of Ulsan ROK GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +3

Re: [QE-users] help

this issue. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ Quantum ESPRESSO

Re: [QE-users] PGI compiler for GPU based compiler.

I compiler and with we do not have that in our HPC. Is PGI compiler a open source one? Is there any other open source compiler which can do the same job? Thanking you in advance With regards Anupriya Nyayban GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P.

Re: [QE-users] Error regarding LDA+U+SOC calculation

ion is strictly prohibited. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ Quantum ES

Re: [QE-users] Occupations while vc-relax calculation

' calculation for a metal do i have to use occupations,smearing and degauss ? As we know that occupation is used for calculating the fermi energy accurately, but for 'vc-relax' we find lowest total energy of the unit cell. Please, correct me if needed. Thanks in advanced GIUSEPPE MATTIOLI CNR

Re: [QE-users] Large calculation Anecdotes

Has anyone done similar calculations? If so, how many atoms, how many processors and how long did it take? I'm not looking to start a competition, just interested in what has been done in these size ranges, if anything. Thanks for reading and any anecdotes, Aaron GIUSEPPE MATTIOLI CNR - I

Re: [QE-users] Cannot restart pw.x for BOMD calculation

-- Abhirup Patra Postdoctoral Research Fellow Department of Chemistry University of Pennsylvania On Mon, Dec 7, 2020 at 11:33 AM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: Dear Abhirup AFAIK, you can restart a pw.x calculatio

Re: [QE-users] Cannot restart pw.x for BOMD calculation

Fellow Department of Chemistry University of Pennsylvania GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: _

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