Re: [QE-users] Raman Spectra with hybrid functional

Dear Sandeep, try with finite displacement method using Quantum Espresso and Phonopy code. Best Arles V. Instituto de Física La Plata La Plata - Argentina El mar., 21 jul. 2020 a las 16:55, Sandeep KUMAR () escribió: > Dear Lorenzo, > > Thanks for the response. But Raman and IR spectra

Re: [QE-users] second scf calculation in relax calculation not converging

Dear Coralie, try to increase the ecutwfc value, the value used was chosen by convergence? Best Dr. Arles V. Gil Rebaza IFLP - Argentina El vie., 10 jul. 2020 a las 14:14, Coralie Khabbaz (< khabbaz.cora...@gmail.com>) escribió: > Hello Duy Le, > > Thank you so much for your

Re: [QE-users] Supercell

Dear Fariba, try to use Burai code, is a GUI of QuantumEspresso, a friendly tool to build supercell. https://nisihara.wixsite.com/burai Best Dr. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina El mar., 5 may. 2020 a las 4:21, Offermans Willem () escribió: > Hi Far

Re: [QE-users] roblem running pp.x

Dear Alba, what version of QE are you using? In some versions doesn't read spurious characters at the end of each line. Best Arles V. Gil Rebaza Instituto de Física La Plata - CONICET La Plata - Argentina. El lun., 9 mar. 2020 a las 12:18, Alba Ramos () escribió: > Dear us

Re: [QE-users] Overlapping of different atoms

Dear Rodolfo, effectively atoms 2 and 3 have the same x and y positions. In crystal_sg units, atomic positions are from 0 to 1 (by periodicity). For example: 0. = 1 - 0.333 = 0. So, (x,y) atomic position of the Mn and Bi are the same. Best Arles V. Gil Rebaza Instituto de

Re: [QE-users] The phonon code with US-PP and raman or elop not yet available

Dear Clarence, try to donwload from THEOS pseudopotential database. http://theossrv1.epfl.ch/Main/Pseudopotentials Best Arles V. Gil Rebaza Instituto de Física La Plata Argentina El vie., 21 jun. 2019 a las 3:01, LEUNG Clarence () escribió: > Dear QE users, > > Recently, I want to

Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution

Dear if you are performing non-colinear calculation (noncolin = .true.), you must use SO coupling and the tag nspin=4. Best Arles V. Gil Rebaza Instituto de Física La Plata Argentina 2018-08-27 9:22 GMT-03:00 Hüsnü Kara : > Dear All, > > I want to make the scf calculation whic

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

the total energy of the system respect to ecutwfc value performing self-consistent calculation for different vaues of ecutwfc. Furthermore, for US pseudopotential the ecutrho value is tipically 8 to 12 times ecutwfc (see QE manual). Best Dr. Arles V. Gil Rebaza Instituto de Física La Plata La Plata

Re: [Pw_forum] How to include pressure dependence in quantum espresso

quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm987> | cell_dofree <http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm990> Best Dr. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2017-11-02 13:56 GMT-03:00 KAPIL MANDAL <imk..

Re: [Pw_forum] fix cell angle and cell parameter during geometry optimization

Dear Maxim, if you want to fix the cell angles and cell parameter during a geometry optimization. So, do you want optimize only the atomic positions? In this case, try to perform relax calculation (calculation = 'relax') and not vc-relax Best Arles V. Gil Rebaza Instituto de Física La Plata La

Re: [Pw_forum] PW86PBE

files. Use with care and if you know what you are doing! Best Dr, Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2017-08-10 11:43 GMT-03:00 Adriana Cabrera R <lacabre...@unal.edu.co>: > Dear PW community, > > I am beginner in Quantum Espresso and I wa

Re: [Pw_forum] Negative frequencies in proximity to the Gamma point problem

Dear Mohammad, try to relax your system using "relax" or "vc-relax" in order to reduce the interatomic forces. After that use "scf" calculation Furthermore, and parts and forc_conv_thr tag does not work for scf calculations. Please read the QE manual. Best

Re: [Pw_forum] Documentation on Pseudopotentials

Dear Robert, take a look at this page, it could help you! http://theossrv1.epfl.ch/Main/Pseudopotentials Best Dr. Arles V. Gil Rebaza IFLP - Argentina 2017-07-15 12:59 GMT-03:00 Robert Molt <r.molt.chemical.phys...@gmail.com>: > Good evening, > > I was hoping to be gi

Re: [Pw_forum] Strange Lowdin Charges

Dear Wang, the "prefix" tag in your scf and projwfc input file, must be the same. Best Dr. Arles V. Gil Rebaza IFLP - Argentina. El sábado, 17 de junio de 2017, Wang Beizhou <magicm...@hotmail.com> escribió: > Dear all, > > > > I encountered a problem when I cal

Re: [Pw_forum] free energy of vibration

Dear German, could you try to use Phonopy code : https://atztogo.github.io/phonopy/ Best --- Dr. Arles V. Gil Rebaza Instituto de Física La Plata, IFLP - CONICET La Plata - Argentina 2017-06-14 19:59 GMT-03:00 German Lener

Re: [Pw_forum] pseudo potential for Cs

Dear Alberto, try in this website http://theossrv1.epfl.ch/Main/Pseudopotentials Best Arles V. IFLP-Argentina 2017-03-28 10:39 GMT-03:00 alberto : > Hi, > I'm searching a pseudopotential for Cs - PBE (Ultrasoft/fullrelativistic) > to perform a SOC calculation. On

[Pw_forum] QE 6.0 compilation problem

image = 2 Reading input from scf.in any comment or suggestion is welcome!!! Arles V. Gil Rebaza IFLP - Argentina ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] charge density vizualization using xcrysden

Hi, if you have a .cube file, you can use VMD, to have very nice picture.! Best A.V. Gil Rebaza IFLP - Argentina 2016-08-21 12:47 GMT-03:00 Manu Hegde : > Hello, > Xcrysden does a good job, I think there is some example (look in PP > folder) on how to code charge density

Re: [Pw_forum] SCF do not converge

that your calculation does not converge. Best Dr. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2016-07-20 10:34 GMT-03:00 Regina Lelis de Sousa <rlso...@mail.uft.edu.br>: > Dear all, > I am studying Pt(111) and Pt(100) surfaces (using a slab model) with &g

Re: [Pw_forum] Getting error in pp.x run

the same prefix name in all cases. > > 1. input for scf calculation > 2.input for pp.x run > 3. output of pp.x > > > Thanks > > Sourav Mondal > PhD Student > JNCASR , Bangalore > Pin- 560064 > India > > On Mon

Re: [Pw_forum] Getting error in pp.x run

dear Sourav, the prefix='Au_Ge' of the PP input file, must be equal of the SCF input file (prefix = 'Au_Ge-stm'). Please read the QE manual. Best Arles V. GIl Rebaza IFLP - Argentina. 2016-04-25 6:59 GMT-03:00 Sourav Mondal <souravchem...@gmail.com>: > Dear Sirs, > > I want

[Pw_forum] gipaw pseudopotential

in advance. Best PhD. Arles V. Gil Rebaza IFLP - Argentina. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] about gipaw pseudopotentials

in advance. Best PhD. Arles V. Gil Rebaza IFLP - Argentina. -- ###-> Arles V. <-### ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] NiZn ferrite - magnetic moment

Dear Chaitanya, are you sure that this values, describe fine your system ecutwfc = 80 , ecutrho = 320 Have your test the convergence of this parameters. And your calculation crahs because: forces for this U_projection_type not implemented. with PAW pseudopotentials Best Arles V. Gil Rebaza

Re: [Pw_forum] Cell parameters representation for cubic fcc(111) Iridium structure

o simulate a surface. Best. Arles V. Gil Rebaza IFLP-Argentina 2015-09-25 13:16 GMT-03:00 Venkataramana Imandi < venkataramana.ima...@gmail.com>: > Dear all, > > I generated cubic fcc(111) in the form of 3x2x2 type structure (6 layers > and each layer has 12 atoms) with Iri

Re: [Pw_forum] Convergence Problem for Ni111-3 layer system

dear Youssef 1) starting_magnetization(1) = 3 ..?? must be between 0 to 1, read the QE manual 2) diagonalization='cg' try with "david", is faster that "cg" 3) why ion_dynamics = 'damp' , try with default "bfgs" 4) try to use US pseudos, an converge the "

Re: [Pw_forum] too many r-vectors error

Hi Ahmad, in your input file, you are using ibrav=0 , so i think that you must to use CELL_PARAMETERS card, in order to define your cell. Best PhD. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2015-07-08 12:01 GMT-03:00 Paolo Giannozzi <p.gianno...@gmail.

Re: [Pw_forum] Structure collapse during relaxation

the one atom in 6.593779744 3.831146919 0.900942199 and other in 4.125469394 3.831006729 0.901201599 and... Ni is a FCC compound, so if you have 3 layers of Ni(111), you must to have groups of 4 atoms with the same z value. Please check your input file. Best PhD. Arles V. Gil Rebaza

Re: [Pw_forum] total magnetization and absolute magnetization

atom.?. So, do you expect some value of the total magnetization.? could you provide me your whole input file, please. Best PhD. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2015-06-11 7:19 GMT-03:00 Elham <e.chemistr...@gmail.com>: > Dear Rebaza > Thanks s

Re: [Pw_forum] total magnetization and absolute magnetization

dear Elham, could you provide the entire input file, please. so, if your system is a metallic compound, may be you should change the smearing tag and increase the degaus values. Best PhD. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina 2015-06-07 12:26 GMT-03:00 Elham

Re: [Pw_forum] convergence

/a celldm(3)=c/a v1 = (a,0,0), v2 = (0,b,0), v3 = (0,0,c) - K_POINTS tpiba 1 0.00.00.0 1.0 try with K_POINTS gamma best Dr. Arles V. Gil Rebaza Instituto de

Re: [Pw_forum] About format in Spin Orbit calculations

axis. For noncollinear calculations only; index i runs over the atom types. angle2(i), i=1,ntyp REAL The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only. Best Dr. Arles V. Gil Reba

Re: [Pw_forum] About format in Spin Orbit calculations

Dear Robert, just read the line: polar coord.: r, theta, phi [deg] : 0.030820 modulus =0.030820 theta =0.135780 phi = -88.293801 Best. Dr. Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina. 2015-04-29 15:24 GMT-03:00 robert.guzman <gu

Re: [Pw_forum] how to perform a constraint calculation?

Dear Yu Hailin, try to use "vc-relax" calculation with the tag "cell_dofree = z" Best Arles V. Gil Rebaza Instituto de Física La Plata Argentina 2015-01-07 8:07 GMT-03:00 于海林 <yuhailin...@126.com>: > Dear all > I want to perform a constraint calculation for

Re: [Pw_forum] Total Magnetization and Absolute Magnetization

Dear Arter, this is a old and frecuently asked question. Pleas read the FAQ section of the QE online manual. Or search in the old mail`s of the QE forum. Best Arles V. Gil Rebaza Instituto de Física La Plata La Plata - Argentina El viernes, 24 de octubre de 2014, Arter, Calvin <arte...@wfu.

[Pw_forum] Conversion

Dear Zahra, this is imposible, angstrom is a length unit and crystal coordinates is not.! Best PhD. Arles Gil Rebaza IFLP - Argentina 2014-09-13 13:20 GMT-03:00 zahra vatankhah : > Dear All > How can i convert angstrom to crystal coordinate? > > Thanks > >

[Pw_forum] hexagonal symmetry

Dear Jos?, the difference between "a" and "b" parameter is around of 0.09 bohr, this values is not important. And your hexagonal symetries does not changes. Best PhD. Arles V. Gil Rebaza Instituto de F?sica La Plata La Plata - Argentina 2014-08-16 22:13 GMT-03:00 J

[Pw_forum] single atom calculations

of the desired element? Yes, you must to use an enough big cubic cell, and may be you should read the tag "assume_isolated" in the QE manual. Best PhD. Arles V. Gil Rebaza IFLP - Argentina 2014-07-14 19:01 GMT-03:00 Samin, Adib J. : > ?Dear Quantum Espresso users, > > >

[Pw_forum] Nd2Fe14B Magnetization

Dear Michael, are you sure that "ecutwfc = 260.0" is a enough value for your system, may be you should increse, and you're using the default value of "ecutrho", try to converge with this tag.!!! Best PhD. Arles V. GIl Rebaza Instituto de F?sica La Plata La Plata - Argentin

[Pw_forum] Problem in VC-relaxation with fixed atomic positions

Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that there are some mistakes... you are using a square 2D lattice and not a hexagonal one. Best PhD. Arles V. Gil Rebaza Instituto de F?sica La Plata La Plata - Argentina 2014-06-05 21:40 GMT-03:00 Marcos Ver?ssimo Alves

[Pw_forum] Problens with etot_vs_alat of gold

Dear Aline, if you are using FCC structure (ibrav=2), you must to use only "one" atom, at the position 0.00 0.00 0.00, and change "nat=1" Please read about that in any solid state book. Best PhD. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentine 201

[Pw_forum] convergence

Tommaso, in your input file are some miskates, celldm(3) = 5.217 ...??? please read la manual of QE, celldm(3) means c/a, i.e. 3.588/5.217. Why a k-mesh of 4 4 12, maybe you sholud try 12 12 4, !!! or optimize the value of k-points., ecutwfc = 40 ..?? are you sure..!!?? Best PhD. Arles V. Gil

[Pw_forum] Fwd: Holmiun pseudopotential

Hi, I would like know if somene have a tested PseudoPotential of Holmiun (preferently PAW), please send me by e-mail. There aren't in the QE-PP database.! Thank Best PhD. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentine. -- next part -- An HTML

[Pw_forum] Holmiun pseudopotential

Hi, I would like know if somene have a tested PseudoPotential of Holmiun (preferently PAW), please send me by e-mail. There aren't in the QE-PP database.! Thank Best PhD. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentine. -- next part -- An HTML

[Pw_forum] hybrid function

what is your k-point mesh used ..??? nqx1, nqx2, nqx3 depends of these values.. read the QE manual please. best PhD. Arles Gil Rebaza IFLP - Argentina 2013/11/22 Yundi Quan > Hi, > I'm trying to calculate a strongly correlated system using hybrid > functional method. Here are the parameters

[Pw_forum] problem with gap

Dear Halima, try with hybrid functionals like HSE. this work with QE. Please provide your institutional affiliation Best PhD. Arles V. Gil Rebaza IFLP - Argentina 2013/10/11 Halima Zaari > > Deal QE Users > I tried to make a calculation of GaN on the espresso code, it gives me a &g

[Pw_forum] PAW

Dear Suza, so, try to make yourself your PAW pseudo using ATOMPAW code. http://users.wfu.edu/natalie/papers/pwpaw/man.html Best PhD. Arles V. Gil Rebaza Instituto de F?sica de La Plata Argentina 2013/5/11 Suza W > Thanks Arles, for your reply. > > The PAW kept there are based o

[Pw_forum] PAW

Dear Suza, try to search in this web http://theossrv1.epfl.ch/index.php?n=Main.Links Best PhD. Arles V. Gil Rebaza Instituto de F?sica de La Plata Argentina 2013/5/8 Suza W > Dear All, > > Is there any repository of QuantumEspresso where I can get PAW in UPF for > Pb, Ti and Ba ?

[Pw_forum] hybrid functional

876 Best PhD Arles V. Gil Rebaza Instituto de F?sica de La Plata Argentina 2013/4/9 "Valentina Dellac? C.R.F. S.C.p.A." < valentina.dellaca at tirocinanti.crf.it> > Dear Mohnish, > thanks for you answer. I will follow your suggestion and try also HSE, > w

[Pw_forum] Nanojunction calculation

May be, you must to use "starting_magnetization" key for each "ntyp" starting_magnetization(1)=1.0 !! to Cu atoms starting_magnetization(2)=1.0 !! to Co atoms Best. PhD Arles V. Gil Rebaza IFLP - Argentine 2013/4/7 ??? > Hi all > > I am trying to do a nan

[Pw_forum] Ni pseudopotential

Hi Peng, may be this website can help you. Best http://theossrv1.epfl.ch/index.php?n=Main.Links PhD. Arles V. Gil Rebaza IFLP - Argentina 2013/1/10 Peng Chen > Dear All, > > I would appreciate it if anyone can share the Ni PBE pseudopotential > (with configuration 3d9

[Pw_forum] EFG calculation with GIPAW psudopotentials

Dear Davide, thanks a lot for your answer. So, i have another question, Where I can download the SVN version of GIPAW.? Thank again PhD std. Arles V. Gil Rebaza IFLP - Argentina 2012/12/13 Davide Ceresoli > Dear Arles, > it is definitely possible. Beware that in GIPAW

[Pw_forum] EFG calculation with GIPAW psudopotentials

or there is a different way to calculated it. Best PhD std. Arles V. Gil Rebaza IFLP - Argentina -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121213/4c8d35ef/attachment-0001.html

[Pw_forum] electronic excitation energy

/article/pii/S0010465511001652 Stefano, in this paper are about the "static energy" Best PhD std Arles V. Gil Rebaza IFLP - Argentina 2012/6/20 Stefano Baroni > Would please define (with a formula or a reference to a published > book/paper) the three terms, particularly the first two?

[Pw_forum] no convergence on an image in neb calculation

sure that ?ecutwfc=30? is enough to describe oxygen atoms. Best. Arles V. Gil Rebaza. IFLP - La Plata Argentina 2012/6/1 Juliana Silva > Dear all, > > I'm trying to perform a NEB calculation following the tips in the user > guide, but I don't get scf convergence in the 3rd image

[Pw_forum] how to construct supercell for an fcc crystal compound

. Arles V. Gil Rebaza IFLP - Argentina 2011/12/15 Alex Shearer > If you know the form of the basic repeating unit (The un-doped zincblende > structure would be a good place to start), it may be useful to use a > molecule building program that has tools designed for periodic systems. I &

[Pw_forum] help on atomic position

Dear Adetunji, these are some information, you should use google, is a useful tool http://jap.aip.org/resource/1/japiau/v102/i5/p053704_s1 http://cst-www.nrl.navy.mil/lattice/struk/d5_c.html Best. PhD. std Arles V. Gil Rebaza La Plata - Argentine 2011/11/16 bamidele ibrahim > Dear all, &g

[Pw_forum] XCrysDen & Animation Capture

You can use Jmol, this program read a XYZ file.. Best PhD stud. Arles V. Gil Rebaza IFLP - Argentina 2011/11/5 W2AGZ > It seems that the mpeg_encode and whirlgif packages are no longer > available for XCrysDen, and their old source codes are ?un-make-able,? at > least within th

[Pw_forum] Structural properties

Dear Nicolar, what kind of calculate are you doing..?? relax or vc-relax ..?? Please write your affiliation PhD std Arles V. Gil Rebaza IFLP - Argentina 2011/11/1 nicolas bruno > Dear all, > > I am a new user of QE and I want to calculate the structural > properties for AlN, c

[Pw_forum] qdel cann't kill the job.

Hi Hongsheng Zhao, you must be like root and try. >> qdel -p where XXX is the process number.!! Arles V. Gil Rebaza IFLP - Argentina 2011/10/17 ?ric Germaneau > login to node32 and kill the process doing a kill -9. > > On 10/16/2011 11:56 PM, Axel Kohlmeyer wrote: >

[Pw_forum] problem

Hi mariam, a possible criteria to choose a good position is using the position with minimal total energy. please provide you affiliation PhD stud Arles V. Gil Rebaza IFLP - Argentine 2011/10/8 mariam malmir > i doped one atom on carbon nanotube in few positions. > how understand

[Pw_forum] how to calculate magnetic moment on each atoms

Hi Patriot, if you want to get the magnetic moment per atom just add the variable "report = 1" in , please read the QE manual. Best PhD stud Arles V. Gil Rebaza IFLP - Argentina 2011/10/5 patriot pershing > dear any one: > i have performed scf calculations for Ferromagnetic

[Pw_forum] problem in vc-relax

, the section , the variable "cell_dofree" Best. PhD stud Arles V. Gil Rebaza IFLP - Argentina 2011/10/4 Ashish Kumar > Hello to all, > > I have tried for the vc-relax of Mo2C hexagonal system, job is not done > properly it come out in between and the atomic positions

[Pw_forum] Doping semiconductor

Dear Adetunji, if you want to dope some semiconductor, probably you need build a supercell of your compound and change an atom of the semiconductor by another one (* Substitutional* doping) or put an atom (dope atom) among the semiconductor atoms (interstitial doping). Best. PhD stdn. Arles V

[Pw_forum] constrained magnetization calculation to converge at the ferromagnetic state

)= -0.3091, best wishes PhD stud. Arles V. Gil Rebaza Instituto de F?sica de La Plata Argentina. 2011/8/25 sreekar guddeti > Respected Sir/Madam, > 1. I would like to perform a constrained magnetization calculation for a > system, whose unconstrained spin polarized calculation gives an

[Pw_forum] problem in electronic structure of ZnO

Dear Muhammad Zafar: In your structure, were optimized the lattice parameter and atomic positions..?? ecutwfc = 25.0 was obtained after a convergence..?? and finally, may be you need increase the k-points values (after a convergence). Best PhD stud. Arles V. Gil Rebaza Institute of Physic

[Pw_forum] Strained Graphene Nanoribbon

I agree with Ricardo, you need a convergence of total energy (or the property you want to analyze)... this comment I told you by email some day ago!!! PhD std. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentina 2011/5/12 Ricardo Faccio > Hi > The numbe

[Pw_forum] Strained Graphene Nanoribbon

Why do you choose 1 1 100 k-points this is an insane desicion!! PhD std. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentina 2011/5/12 swapnil chandratre > Hi, > > Thank you for sparing time on this, I will try to get it resolved sooner. > Any

[Pw_forum] Relaxed Graphene Nanoribbon

criteria to select the optimal value of cut-off energy and perhaps also for the length of the third vector (z direction) because you should consider the periodicity of QE. Best. PhD std. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata-Argentina 2011/5/9 swapnil chandratre > He

[Pw_forum] Relaxed Graphene Nanoribbon

Your unit cell vectors are wrong, because many atoms positions are out the unit cell..!! futhermore, why do you put 25 1 1 k-points...?? remember that the reciprocal space is inversely proportional to real space!!! Best. PhD std. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata

[Pw_forum] Imposing opposite spins

Fe2 55.845 Fe.pbe-paw_kj.UPF Best. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentina 2011/5/3 Padmaja Patnaik > Hi All > > I want to do calculations on a supercell where I am adding two impurity > atoms of the same kind at two different places. I want to

[Pw_forum] neb.x with intermediate images

0.000.00 Best. PhD std. Arles V. Gil Rebaza Instituto de F?sica La Plata La Plata - Argentina 2011/5/2 Patricia Alejandra Paredes-Olivera > When I run neb.x with intermediate images I get a message of error: > > forrtl: severe (24): end-of-file during read, unit

[Pw_forum] about PP PAW to Ti

PhD stdn. Arles V. Gil Rebaza Instituto de F?sica de La Plata Argentina -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/c24a2ec7/attachment.htm

[Pw_forum] charge density output format from pp.x

Jorge I've a little script in matlab for read the output file name.dat and show the charge density in contours. Email me if you want my script. (arlesv at fisica.unlp.edu.ar) Arles V. Gil Rebaza IFLP - Argentina 2011/4/7 > > I may have routines to read those files somewhere. > >

[Pw_forum] geometry optiiztion of metal clusters

perhaps you have a mistake in ATOMIC_SPECIES Ti 47.87000 Ti.pw91-nsp-van.UPF 15.99960 O.pw91-van_ak.UPF you forget out O symbol in the last line Best Arles V. Gil Rebaza IFLP - Argentina 2011/3/28 Martin Andersson > Hi, > > You don't need k-points with a cluster, so th

[Pw_forum] published PBE data

I think that you should use google and will find many papers. Best. Arles V. Gil Rebaza Instituto de F?sica La Plata Argentina 2011/3/7 Tram Bui > Hi Everyone, >I have one more quick question, would you introduce to me any PBE > published work (references) for SiC data. > >

[Pw_forum] calculation with magnetic field

Hi Paolo.. what about B_field(3) variable in input_parameters.f90 of QE 4.1.1 ..?? Best 2010/5/31 Paolo Giannozzi > Arles V. Gil Rebaza wrote: > > > Hi QE user's, I would like calculate magnetic properties of Fe alloys > > with a magnetic field applied... I ca

[Pw_forum] calculation with magnetic field

Hi QE user's, I would like calculate magnetic properties of Fe alloys with a magnetic field applied... I can do this using QE..?? Best Regards. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentina -- ###-> Arles V. <-### -- ###->

[Pw_forum] Magnetic Field

Hi QE user, i would like calculate magnetic properties of Fe alloys with a magnetic field applied... I can do this using QE..?? Best Regards. Arles V. Gil Rebaza Instituto de F?sica de La Plata La Plata - Argentina -- ###-> Arles V. <-### -- nex

[Pw_forum] Error with band.x

] *** End of error message *** Segmentation fault 2009/7/30 Paolo Giannozzi > > On Jul 30, 2009, at 22:38 , Arles V. Gil Rebaza wrote: > > > > > This error appears in the terminal, no appears in si.bands.out > > another one who can't read!!! execute WITHOUT RED

[Pw_forum] Error with band.x

of error message *** Segmentation fault 2009/7/30 Paolo Giannozzi > > On Jul 30, 2009, at 19:57 , Arles V. Gil Rebaza wrote: > > > [arles at bose results]$ bands.x si.bands.out > > Signal:11 > > Any idea with respect this error..??? > > what does the code

[Pw_forum] Error with band.x

] func:bands.x(MAIN__+0x389) [0x42dae9] [6] func:bands.x(main+0xe) [0x6547ce] [7] func:/lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x3aeb71c3fb] [8] func:bands.x [0x42a12a] *** End of error message *** Segmentation fault Any idea with respect this error..??? Best. Arles V. Gil Rebaza Instituto de

[Pw_forum] Full Relativistic PP for Fe and N...!!!

Dear pwscf users, Has anybody got fully relativistic pseudopoential for Fe and N? I've many due for th generations of PP. Please anyboby can send me this PP with fully relativistic (norm converving)...!! I will be grateful for any help. -- ###-> Arles V. <-###

[Pw_forum] Error with band.x

> > Any idea with respect this error..??? > Best. > Arles V. Gil Rebaza > Instituto de Fisica de La Plata > La Plata - Argentina > -- ###-> Arles V. <-### -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090730/8c594cc7/attachment.htm

[Pw_forum] Error with band.x

] func:bands.x(MAIN__+0x389) [0x42dae9] [6] func:bands.x(main+0xe) [0x6547ce] [7] func:/lib64/tls/libc.so.6(__libc_start_main+0xdb) [0x3aeb71c3fb] [8] func:bands.x [0x42a12a] *** End of error message *** Segmentation fault Any idea with respect this error..??? Best. Arles V. Gil Rebaza Instituto de

[Pw_forum] Full Relativistic PP for Fe and N...!!!

-- Forwarded message -- From: Arles V. Gil Rebaza <arvi...@gmail.com> Date: 2009/7/15 Subject: Re: confirm cdd51d2a6ef538cf2ebd310ab745f2bb27b14e43 To: pw_forum at pwscf.org Dear pwscf users, Has anybody got fully relativistic pseudopoential for Fe and N? I've many due

[Pw_forum] confirm cdd51d2a6ef538cf2ebd310ab745f2bb27b14e43

Dear pwscf users, Has anybody got fully relativistic pseudopoential for Fe and N? I've many due for th generations of PP. Please anyboby can send me this PP with fully relativistic...!! I will be grateful for any help. -- ###-> Arles V. <-### La Plata - Argentina