Re: [QE-users] [SUSPICIOUS MESSAGE] Question on Initial and final energies in NEB

eparate calculations with the same simulation conditions and same geometries? 3) If they are not expected to be exactly the same which factors does the difference I may see depend on? Thanks. M. Stella Post-Doctoral researcher Physics Department, King's College London Strand,L

Re: [QE-users] Fwd: What are the nsum and the Tr[ns(na)] ?

Para: Estoy haciendo un cálculo de scf y en la salida tengo un término Tr [ns (na)]. ¿Qué es este término ?. Gracias. 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 06 906

Re: [QE-users] General problems in calculation and interpretation of PDOS

ion? Kind Regards, Parisa 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: ___ users mail

Re: [QE-users] erratic segfault in neb.x

segmentation is always at the same point or changes from time to time ? does it happen only on Marconi  ? On 02/12/2019 03:08 PM, Giuseppe Mattioli wrote: Dear All I'm using version 6.3-backports patched with Environ-1.0 on marconi@cineca. neb.x runs often without problems, but it sometimes

[QE-users] erratic segfault in neb.x

nown Unknown libc-2.17.so 2B1713748B35 __libc_start_main Unknown Unknown neb.x 00406D69 Unknown Unknown Unknown The same is randomly happening for different (and more sensible, this is only an example) calculations. Is anybody able to sugges

Re: [QE-users] dos

ing 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 06 90

Re: [QE-users] [EXT] Re: QE 6.3-backports + ENVIRON-1.0 installation

-(940)-369-5316 Skype: olivieroandreussi Web: https://sites.google.com/site/olivieroandreussi On Feb 2, 2019, at 12:10 PM, Giuseppe Mattioli mailto:giuseppe.matti...@ism.cnr.it>> wrote: Dear Francesco I've downloaded and installed the 6.3-tailored version of environ-1.0 without pr

Re: [QE-users] QE 6.3-backports + ENVIRON-1.0 installation

eppe,  The following Environ version should work with QE 6.3 (the original 1.0 version works with QE 6.2.X): https://gitlab.com/olivieroandreussi/Environ/tree/v1.0-QE-6.3 Best, Francesco Nattino EPFL On 2/1/19 17:09, Giuseppe Mattioli wrote: Dear users and developers I'm trying

Re: [QE-users] QE 6.3-backports + ENVIRON-1.0 installation

Best, Francesco Nattino EPFL On 2/1/19 17:09, Giuseppe Mattioli wrote: Dear users and developers I'm trying to patch the 6.3-backports version with environ 1.0. I'm not using 6.3-backports out of caprice: there was an issue with neb.x used with lda_plus_u a few months ago, that wa

[QE-users] QE 6.3-backports + ENVIRON-1.0 installation

ctions.f90 (code 1) make[1]: *** [tools_generate_functions.o] Errore 1 make[1]: Leaving directory `/marconi/home/userexternal/gmattiol/knl/QE/6.3-backports/Modules' make: *** [mods] Errore 1 Can anybody suggest improvements? Thank you in advance Giuseppe GIUSEPPE MATTIOLI CNR - ISTITUTO DI

Re: [QE-users] Wrong prediction for Pd-Pd bond length

onv_thr = 5.0e-01 / K_POINTS {automatic} 3 3 1 0 0 0 ATOMIC_SPECIES Pd106.42000 Pd.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {angstrom} Pd 16.194860 19.259990 18.659720 Pd 18.251640 18.665930 18.594650 Thanks. -- Paolo Costa, Ph.D. Postdoctoral Researcher Department of Chemistr

Re: [QE-users] How to apply force to the atoms using cp.x

regards, -- KBar LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo

Re: [QE-users] [SUSPECTED SPAM-Ironport] Geometry of Transition state

TS? Thanks for your guides, Best Regards, Parisa AUT, Iran -- This email was Anti Virus checked by Security Gateway. 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] 答复: error in cp.x

: users 代表 Giuseppe Mattioli 发送时间: 2019年1月15日 17:35 收件人: users@lists.quantum-espresso.org 主题: Re: [QE-users] error in cp.x Dear Liang Xiongyi There are a few things that should be changed in your input: for example dft-d3 is not implemented in cp.x., and nr(i)b=16 is a bit on the strict side (I

Re: [QE-users] Environ module and perodic boundary condition

Safy ha scritto: Dear QE users Hope my email finds you well. I used Environ module (water) and grime-d3 correction in my calculations in PBC. Does my calculations have any proplems or need any other keywords? Thanks in advance GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERI

Re: [QE-users] error in cp.x

3 0.876756958 0.488249976 K_POINTS {gamma} Thanks. LIANG Xiongyi City University of Hong Kong 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

Re: [QE-users] HSE Bandstructure with bigger q-Grid possible ?

gätter Max Planck Institute for the Structure and Dynamics of Matter, Hamburg ___ 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

Re: [QE-users] cannot find data-file-xml in cppp.x

might do the trick? Thank you! Best regards, -- LU Hailin, Graduate Student State Key Laboratory of Mechanical Transmission, Chongqing University Chongqing 400044, China Tel: (+86) 18362360286 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 -

Re: [QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

small (?) --> reassuring... :-D G. Paolo Giannozzi ha scritto: Well, it's not that NLCC is not supported with hybrid functionals: the code issues a warning and goes on computing, but this introduces a small (?) inconsistency Paolo On Mon, Jan 7, 2019 at 11:40 AM Giuseppe

Re: [QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

ed for the new oncvpsp versions https://github.com/pipidog/ONCVPSP HTH! Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 -

Re: [QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

tate Physics Istituto Italiano di Tecnologia Graphene Labs: Theory and technology of 2D materials Address: Via Morego, 30, 16163 Genova Email: guido.meniche...@iit.it guido.meniche...@df.unipi.it menichetti.gu...@gmail.com GIUSEPPE M

Re: [QE-users] Modelling Electrochemical Reduction of CO2 using Nanomaterials

rials. Thank you. Emmanuel Abdul, PhD Student Graduate Teaching Assistant Department of Chemistry Portland State University Portland, OR 97201 Office Tel: 503-725-8971 Cell: 503-919-5575 *https://www.pdx.edu/nano-interfaces/ <https://www.pdx.edu/nano-interfaces/>* GIUSEPPE MATTIOLI CNR -

Re: [QE-users] 答复: DFT+U can not converge

structure is (3 1 0) surface of Co3(PO4)2 with 15 angstrom vacuum. You mean that the unsaturated bond should be passivated by H or something？ LIANG Xiongyi 发件人: users 代表 Giuseppe Mattioli 发送时间: 2018年12月19日 19:30 收件人: users@lists.quantum-espresso.org 主题: Re: [QE

Re: [QE-users] DFT+U can not converge

.d0 0.d0 0.0000d0 4.847983163860d0 LIANG Xiongyi CIty University of Hong Kong GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferr

Re: [QE-users] Unexpected adsorption energy

ed to reduce the mixing_beta and conv_thr with no results. Thanks On Sun, 9 Dec 2018 at 14:37, Mohamed Safy wrote: Dear Giuseppe Many thanks for your response. I will try with your advice and give you the response Thanks On Thu, 6 Dec 2018 at 12:24, Giuseppe Mattioli < giuseppe.matti...@is

Re: [QE-users] Some simple questions on calculating DOS

oject ___ 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 +

Re: [QE-users] 答复: Huge RAM required for HSE calculation

Jouy en Josas cedex Mail: federico.i...@airliquide.com<mailto:federico.i...@airliquide.com> Phone: +33 7 621 605 15 [https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr]

Re: [QE-users] DOS Calculation for a Molecule of Water

6E+01 0.7995E+01 -6.873 0.5710E-01 0.8000E+01 - - - - - - Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Western Reserve University GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salar

Re: [QE-users] Unexpected adsorption energy

> > Dear QE users > I am trying to study the adsorption of a negatively charged molecule on a core of polymer. The relaxed cell showed the formation of four hydrogen bonds (with O...H distance range between 1.7 and 1.95 angstrom). But, when I calculated the adsorption energy I found it a positi

Re: [QE-users] Pseudopotentials - Is this RRKJUS or TM?

rn Reserve 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: ___ users mailing

Re: [QE-users] Problem using SCAN calculating energy of atomic oxygen

estimated scf accuracy< 0.37936007 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization= 2.00 Bohr mag/cell GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00

Re: [QE-users] Loewdin charges problem

Spilling Parameter: 0.004 What is the cause of the problem? Gui Wei 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 +

[QE-users] [SUSPICIOUS MESSAGE] Re: Minimum lattice parameter calculation for Manganese

aw_psl.0.3.1.UPF ATOMIC_POSITIONS {angstrom} Mn 0.0 0.0 0.0 K_POINTS automatic 8 8 8 0 0 0 Thank you Mash Mississippi State 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

Re: [QE-users] how to obtain random initial velocities with CP

plemented in the autopilot module (so, it is not necessary to use a restart file, and you can change easily dt on the fly and try more values of it) Best regards Riccardo Bertossa Quoting GIUSEPPE MATTIOLI Hi Paolo and Eduardo I would like to add some consideration, because I have a similar p

Re: [QE-users] how to obtain random initial velocities with CP

Proupin University of Chile www.gnm.cl/emenendez ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Sci

Re: [QE-users] problem with QE NEB calculations

energy barrier in the reaction path. 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] vc-relax

antum-espresso.org <mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users <https://lists.quantum-espresso.org/mailman/listinfo/users>___ users mailing list users@lists.quantum-espresso.org https://l

Re: [QE-users] Problem in using GGA+U for Sc

Add Sc here... HTH Giuseppe Quoting Rajender Prasad Tiwari : Dear All, I'm trying to compile GGA+U for a perovskite oxide composition containing Scandium (Sc) element. As suggested in the mail "[Pw_forum] GGA+U *Giuseppe Mattioli* giuseppe.mattioli at ism.cnr.it

Re: [QE-users] Type of pseudopotential that supports scan

know the pseudopotentials that support SCAN (I have tried Ultrasoft and PAW they didn't work). I'm using the qe-6.3 version and I have linked Libxc to my qe but don't know a supporting PP. Best regards, N. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 2

Re: [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR

or Quantum Nanoscience, Institute for Basic Science Ewha Womans University, 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*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672

Re: [QE-users] Raman spectra with GGA

is he error message: %% Error in routine phq_setup (1): third order derivatives not implemented with GGA %% May I ask you where can I find the version of qe which has this implementation? Kind regards, Karolina G

Re: [QE-users] NON CONVERGENCE OF PHONON CALCULATION DUE TO LIMITED NUMBER OF ITERATIONSR

lculations did not converge as the maximum iteration was till 100 only. I tried changing the maxter from 100 to 300 but all in vain. This all was for phonon calculation. So can you provide me with some way to increase the number of iterations for phonon calculation? GIUSEPPE MATTIOLI CNR - I

Re: [QE-users] K path of supercell

effect. I tried to read kittel and several other things but i couldn't come to any conclusion.please help. Thanks, Priya 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 +

Re: [QE-users] Keep the symmetry during a calculation

rg> https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA

Re: [QE-users] problems computing cholesky

1.9215 1.1094 36.26280 0 0 O 0. 0. 31.41720 0 0 O 0. 2.2188 35.5817 0 0 0 O 1.9215 1.1094 33.72510 0 0 K_POINTS automatic 4 4 1 0 0 0 Regards Punit (PhD) II

Re: [QE-users] Current use of hybrid xc-functionals (PBE0/HSE)

alpha and screening parameters)? I hope this is not a repeat of a previous question, but the only information I could find was in a 2010 post; http://lists.quantum-espresso.org/pipermail/users/2010-May/016986.html Kind Regards, Chris GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA M

Re: [QE-users] Soft Hydrogen Pseudopotentials

ne edge of a 2D nanoribbon (antimonene). I believe fractional charge H atoms would not be useful for these kinds of materials. Right? I was not aware of this strong dopant effect, but I'd be interested in reading more about it if you have any reference to suggest. Thank you, Matthieu

Re: [QE-users] Soft Hydrogen Pseudopotentials

lations on the other side of the surface slab? Thank you, Matthieu Fortin-Deschênes Polytechnique Montréal ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - I

Re: [QE-users] DFT+U and surfaces -- convergence

sts.quantum-espresso.org/mailman/listinfo/users Matteo Cococcioni Theory and Simulation of Materials École Polytechnique Fédérale de Lausanne GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*p

Re: [QE-users] Error in routine gen_at_dj (1): unexpected error in vc-relax calculation with lda+u

% %%% Error in routine gen_at_dj (1): unexpected error %%% %%% stopping ... GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300

Re: [QE-users] Optimized structure has not been printed

.UPF K_POINTS gamma CELL_PARAMETERS angstrom 15.1637 0. 0. 0. 29.9179 0. 0.0000 0.0000 26.2251 ## ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Getting convergence on a cell obtained from a cif using vc-relax

0.412821100 Cu  -0.0   0.50000   0.50000 K_POINTS {automatic}   3 3 3 0 0 0 ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DE

Re: [QE-users] 答复: 答复: 答复: Magnetic moment and Spin polarization in cp.x

large supercells, so using more k-points than Gamma only is seldom useful Paolo Clarence -- *发件人:* users 代表 Giuseppe Mattioli *发送时间:* 2018年5月31日 22:33:04 *收件人:* Quantum Espresso users Forum *主题:* Re: [QE-users] 答复: Magnetic moment and Spin polarization in cp.x No,

Re: [QE-users] 答复: Magnetic moment and Spin polarization in cp.x

never used it. Flick through CPV/examples/example08 for details Best Giuseppe Quoting LEUNG Clarence : Dear Giuseppe, Is occupations set to 'smearing' , in the cp.x as same as pw.x ? Thank you. Clarence 发件人: users 代表 Giuseppe Mattioli 发

Re: [QE-users] Magnetic moment and Spin polarization in cp.x

culate Magnetic moment and Spin polarization in cp.x ? Thank you very much. Clarence CIty University of Hong Kong 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 906723

Re: [QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation

given by the NEB calculation. The former is 0.091 eV (consistent with vasp and gpaw calculations) but the latter (1.2405 eV) is one order higer than the former. What's wrong with my NEB calculations? Best Jibiao Li Yantze Normal University, China GIUSEPPE MATTIOLI CNR - ISTITU

Re: [QE-users] Eigenvalues for vc relax not converging

Ti 0.00 0.00 0.00 Br 0.234000 0.00 0.00 K_POINTS automatic 4 4 4 1 1 1 , Regards, Priya,IITB GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 37

Re: [QE-users] Potential issue with charge density cutoff convergence and K-point grid convergence

-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Martina Lessio, Ph.D. Frontiers of Science Lecturer in Discipline Postdoctoral Research Scientist Department of Chemistry Columbia University GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 2

Re: [QE-users] DFT-D3 in Quantum espresso

tiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 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 + 3

Re: [QE-users] Fwd: projwfc.x out of memory

l: a.ugolo...@campus.unimib.it ___ 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] ESM calculation with tot_charge in QE

ttps://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 06 90672316 E-mail: __

Re: [QE-users] [Pw_forum] La pseudopotential

Gkogkosi Applied Mathematics & Physics Dept. National Technical University of Athens http://users.ntua.gr/elefthe ___ Pw_forum mailing list pw_fo...@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA D

Re: [Pw_forum] Relaxing 100 slab

0.381716873 > Cu 0.666670.30.381716873 >Cu 0.00.70.381716873 >Cu 0.30.70.381716873 >Cu 0.70.70.381716873 > K_POINTS automatic > 8 8 1 0 0 0 > > &

Re: [Pw_forum] Color centers and charge states

l to get me started! > > Best, > Chris > > -- > Postdoctoral Researcher > Center for Quantum Nanoscience, Institute for Basic Science > Ewha Womans University, Seoul, South Korea GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-0001

Re: [Pw_forum] Excitation of inorganic materials

DDFPT module or in the > larger context TDDFT itself? > > > Thanks in advance, > > With kind regards, > > > Amin Mirzai > > PhD candidate > > Division of Mechanics > > Lund University GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Sal

Re: [Pw_forum] converging V_xc in the vacuum

teria, I have increased the vacuum, number of Cu layers etc. but V_xc > does not converge to zero in the vacuum. Could some of the experts explain > to me if it is due to a wrong setup, or eg. due to a different reference > level? > > I have attached the full input, and V_xc plo

Re: [Pw_forum] HSE calculation stops progressing after convergence

1. > > 1. 1. 1. 1. 1. 1. 1. 1. > > 0.9994 0.9993 0.9991 0.9987 0.0019 0.0013 0.0003 0. > > 0. 0. 0. 0. 0. 0. 0. 0. > > 0. 0.

Re: [Pw_forum] HSE calculation stops progressing after convergence

1. > > 1. 1. 1. 1. 1. 1. 1. 1. > > 1. 1. 1. 1. 1. 1. 1. 1. > > 1. 1. 1. 1. 1. 1. 1. 1. > > 1.0000 1.0000 1.00

Re: [Pw_forum] relaxing a vacancy in diamond

ls and an optimized lattice constant. > > Thanks and regards, > > Nandan. > -- > *** > Nandan Tandon > Michigan State University > East Lansing > Michigan 48824-1226 > * GIUSEPPE

Re: [Pw_forum] Problem with ld1.x

___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > Dr. Eleni Chatzikyriakou > Computational Physics lab > Aristotle University of Thessaloniki > elch...@auth.gr - tel:+30 2310 998109 > > __

Re: [Pw_forum] Unit of charge in pdos.out file

, > Atom # 4: total charge = 5.0190, s = 1.1606, p = 2.7508, d > = 1.1076, * > > > Also, How to find the charge transfer from molecule to the sheet or > vice versa? > > Thanks in advance for any help. > > > *Mohammad Ubaid* > *PhD Research Scholar* > *Dep

Re: [Pw_forum] Is PAW a PP method?

Yes, it is! HTH Giuseppe Quoting Evren Ataman : > In the QE website and the forum the PAW method is almost always treated as > a pseudopotential method. > Is this correct (in theory and in practice)? > > Regards > Evren Ataman > University of Copenhagen GIUSEPPE MATTI

Re: [Pw_forum] LDA+U inclusion of Hubbard U term on f and d electrons simultaneously

of Chemistry > University of Otago > Dunedin > New Zealand > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10

Re: [Pw_forum] DFT+U calculations

___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum 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 73

Re: [Pw_forum] Hybrid Calculation

00027 2.606516942 > O 3.610759635 1.82227 6.948164266 > O10.287975715 0.0 4.055961942 > O 1.845894129 0.0 5.498718980 > O 2.548975872 1.82227 4.055961942 > O 9.584893973 1.82227

Re: [Pw_forum] Getting force acting on each atom pw.x

gram caused by the > max_seconds option? > > Best Regards, > > Dan 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 Te

Re: [Pw_forum] SCAN + rVV10

> With Regards, > Subrata Jana > > On Fri, Nov 24, 2017 at 5:16 AM, Giuseppe Mattioli < > giuseppe.matti...@ism.cnr.it> wrote: > >> >> Dear Subrata >> AFAIK It is not possible to generate meta-GGA pseudo potentials with >> atomic yet. >> Best >>

Re: [Pw_forum] SCAN + rVV10

potential > for Mo and S for SCAN meta-GGA using atomic code that is inside the QE ? If > yes then what is the procedure ? > > Regards, > Subrata GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*pre

Re: [Pw_forum] Error while running VASP 5.4.1 with wannier90-1.2

the case, use automatic k-point > generation | > | ) shift your grid to Gamma (G) (e.g. required for hex or fcc > lattice) | > | > | > > - > > > > I am unable to find where the error is? Please address my problem. > > thanks, &

Re: [Pw_forum] Computer Specification for running QE

I told you I was sure your desktop belong to the hal9000 series...:-D Giuseppe Quoting Paolo Giannozzi : > On Wed, Nov 8, 2017 at 4:03 PM, Giuseppe Mattioli < > giuseppe.matti...@ism.cnr.it> wrote: > > Remember, however, that "ordinary" PCs are not generally design

Re: [Pw_forum] Computer Specification for running QE

And I want to > calculate both electronic and vibrational free energy. > > Thanking you, > Yours sincerely, > Krishnendu Mukherjee > > > -- > Dr. Krishnendu Mukherjee, > > Principal Scientist, > CSIR-NML, > Jamshedpur. GIUSEPPE MATTIOLI CNR - ISTITUTO DI

Re: [Pw_forum] nbnd

to valance electrons or > the total number of electrons (core+valance) in the structure ?? > > > Thank you very much. > > > Sincerely, > > B. S. Bhushan > Ph.D scholar, > ABV-IIITM, Gwalior, India. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salar

Re: [Pw_forum] Relax - Killed

beta=0.30 > Davidson diagonalization with overlap > -- > mpirun noticed that process rank 4 with PID 36487 on node avx1-1 exited on > signal 9 (Killed). > ---

Re: [Pw_forum] how to model the effect of pressure on atomic volumes of Mg and Ti

ral, is QE able to help us with such modeling at all? > I want to make sure if it worth for me to spend time and learn this > simulations. > > Thanks all > Best Regards > > Alireza Rezvani > PhD. University of Waterloo. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELL

Re: [Pw_forum] rVV10 Functional

cording to Modules/funct.f90 of QE6.1, I > couldn't generate the pseudo. But if i used "sla+pw+rw86+pbc'' the pseudo > generated. Is this pseudopotential correct. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Montero

Re: [Pw_forum] question

Can QE help us with modeling the trend of Mg and Ti atomic volumes versus > pressure? > > Best Regards, > Ali GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +

Re: [Pw_forum] Error optmizing doped graphene

t;>>> %%% >>>>> >>>>> stopping ... >>>>> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 22 >>>>> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20 >>>>> application called MP

Re: [Pw_forum] For optimization of a structure using relax calculation

init_us_2: 1249.73s CPU 1426.91s WALL ( 589550 calls) >> > cegterg : *s CPU *s WALL ( 294190 calls) >> > >> > Called by sum_band: >> > sum_band:bec :906.35s CPU 1188.81s WALL ( 294190 calls) >> > addusdens:187.11s CPU 187.28s WALL (2263 calls) >> > >> > Calle

Re: [Pw_forum] Error optmizing doped graphene

t;>ABV-IIITM Gwalior, India. >>> >>> >>>___ >>>Pw_forum mailing list >>>Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> >>>http://pwscf.org/mailman/listinfo/pw_forum >>&

Re: [Pw_forum] Error optmizing doped graphene

you believe there are just 1 reason for > broblem in diagolalization. I can write a whole book chapter about the > possible causes. > > -- > S. J. Mahdizadeh > > On Oct 22, 2017 4:33 PM, "Giuseppe Mattioli" > wrote: > &

Re: [Pw_forum] Error optmizing doped graphene

led MPI_Abort(MPI_COMM_WORLD, 1) - process 4 > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 > > > > > Sincerely, > > B S Bhushan, > Ph.D scholar, > ABV-IIITM Gwalior, India. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 2

Re: [Pw_forum] For optimization of a structure using relax calculation

73.20s CPU 102532.57s WALL ( 709057 calls) > add_vuspsi : 36841.45s CPU 37023.90s WALL ( 709057 calls) > > General routines > calbec : 55921.29s CPU 55053.46s WALL ( 1007407 calls) > fft : 11.13s CPU 16.68s WALL ( 56918 calls) > ffts : 6.60s CPU 7.31s WALL ( 38495 calls) > fftw

Re: [Pw_forum] convergence not achieved after 100 iteration for 24 atom cluster

ont converge. > I adjust mixing beta from 0.2 to 0.7 , and method of diagonalization from > "cg" to "david" but didnt affect. > > the structure image is attached. > > Regards GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,3

Re: [Pw_forum] vc-relax

MoS2 but I'm still having problem with 'vc-relax' > calculation for 7 layers MoS2. Attached is the input and output. > > Best Regards, > > Ibrahim Yahaya Muhammad GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 -

Re: [Pw_forum] tetrahedra and vc-relax

-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#nbnd> > to be > set > in input. Occupations should be consistent > with the value of > tot_charge<http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#tot_charge>. > > > > Best, > > Chiar

Re: [Pw_forum] vc-relax

> Dear all, > I am trying to perform a 'vc-relax' calculation for seven layers MoS2. But > convergence not achieved. I increase electron_maxstep to 1000 still > convergence not achieved. > Please find attached, the input and output. > > Best Regards, > > Ibrahim Yahaya

Re: [Pw_forum] rVV10 vdW functionals

...@synopsys.com<mailto:jess.wellendo...@synopsys.com> > Skype: jesswellendorff > LinkedIn: > www.linkedin.com/in/jess-wellendorff-4ba3867<http://www.linkedin.com/in/jess-wellendorff-4ba3867> > -- > > ___ > Pw_forum mail

Re: [Pw_forum] tetrahedra and vc-relax

gmentation fault. > > I have tried with both tetrahedra and tetrahedra_opt, but I have the > same issue. > > The problem is not there if I do a "relax" calculation. > > Please find attached, the input and output of an example. > > Thanks in advance! >

Re: [Pw_forum] NEB calculations stopped at the beginning

0. 0. 0. 0 0 0 > H1.55776676 0. 0. 1 0 0 > LAST_IMAGE > ATOMIC_POSITIONS { bohr } > H -1.55776676 0. 0. > H0. 0. 0. > H4.56670009 0.0

Re: [Pw_forum] Applying vdW to only part of a system

imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel

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