Re: [QE-users] error in pwi2xsf.x

Dear Venkatesh, The best way is to view your structure with xcrysden using xcrysden - - pwi input.scf.in Then save the file in xsf format. This should surely works. A. A. Musari On Sat, Sep 18, 2021, 7:46 AM venky ch wrote: > Dear Dr. Lian, > > I have added an additional empty line at the end

[QE-users] Elastic properties of 2D material

Dear experts, I want to calculate the in-plane elastic constants c11 and c12 of an hexagonal 2D material. The cell parameter is of the form : a(1 0 0) b(-0.5 (sqrt3)/2 0) Kindly assist how to apply the strain in order to determine c11 and also for c12. I intend to use energy-strain approach. Tha

[Pw_forum] Heat capacity at constant pressure

Sir, I want to know how to calculate the heat capacity at constant pressure using Quasi harmonic approximation QHA code in quantum espresso package since the given examples only show how to calculate the heat capacity at constant volume. I would be glad for your kind assistance Thanks Musari Abolo

[Pw_forum] Heat capacity at constant pressure

Sir, I want to know how to calculate the heat capacity at constant pressure using Quasi harmonic approximation QHA code in quantum espresso since the examples only show how to calculate the heat capacity at constant volume. I would be glad for your kind assistance Thanks Musari Abolore Federal Univ

[Pw_forum] Heat capacity at constant pressure

Sir, I want to know how to calculate the heat capacity at constant pressure using Quasi harmonic approximation QHA code in quantum espresso since the examples only show how to calculate the heat capacity at constant volume. I would be glad for step to step explanation on how to calculate the heat c

[Pw_forum] QHA error

Sir, I have using QHA very well and it has been working percfectly but while calculating thermodynamic properties of my materials which have 12 atoms (4Fe and 8S) all together using the QHA code in Quantum espresso. I got the following error: Please any assistance would be appreciated. forrtl: seve

[Pw_forum] Fwd: Unit conversion

Musari A.A Moshood Abiola Polytechnic, Abeokuta, Tel no: +2348033974755 +2348182579380 -- Forwarded message -- From: "Abolore Musari" Date: Aug 13, 2016 1:32 PM Subject: Unit conversion To: "PWSCF Forum" Cc: Please how do l convert Heat capacity in ideal ga

[Pw_forum] Unit conversion

Please how do l convert Heat capacity in ideal gas constant unit R to Ry/cell and Entropy in Boltzmann constant to Ry/cell Am so sorry if my question is not relevant Thanks Musari A.A Moshood Abiola Polytechnic, Abeokuta, Tel no: +2348033974755 +2348182579380 __

Re: [Pw_forum] Zn PBE PAW pseudopotential download

nning the needed files you’ll find the > pseudo Zn.pbe-spn-kjpaw_psl.1.0.0.UPF that should be what > you are interested in. > > Giovanni > > > On 20 Jun 2016, at 14:51, Abolore Musari wrote: > > Dear Sir, > I need pseudopotetial for Zn within Perdew-Burke-Enzerhof

[Pw_forum] Zn PBE PAW pseudopotential download

Dear Sir, I need pseudopotetial for Zn within Perdew-Burke-Enzerhof (PBE) with projected augmented wave (PAW) for quantum espresso package. I couldnt get it quantum-espresso. Org downloads. Thanks in anticipation of your favourable reply ___ Pw_forum mail

[Pw_forum] resolution 1024 x 768

Sir, my laptop is dell inspiron 3537 a 2011 model and am using mandriva 2010 linux. my problem is l cant set the resolution of my laptop to 1024 x 768 it is stuck at 800 x600 which is really affecting my xcrysden window. l can not get my special kpoint with xcrysden because of my resolution. Sir an

[Pw_forum] resolution to 1024 x 768

Sir, my laptop is dell inspiron 3537 a 2011 model and am using mandriva 2010 linux. my problem is l cant set the resolution of my laptop to 1024 x 768 it is stuck at 800 x600 which is really affecting my xcrysden window. l can not get my special kpoint with xcrysden because of my resolution. Sir an

[Pw_forum] K-point convergence help

dear ben l would rather suggest u do convergence with ecut first. its a better way to start and remember ecutrho for ultrasoft pseudopotential is btw 8-12 times ecutwfc On May 25, 2013 6:04 PM, "Ben Palmer" wrote: > ** > Hi everyone, > > I made a post some time ago asking for advice on k-point

[Pw_forum] Fwd: error while plotting Phonon

From: Abolore Musari Date: Tue, Dec 4, 2012 at 5:58 AM Subject: error while plotting Phonon To: PWSCF Forum Dear QE User While tying to plot phonon for the system am working on, I encountered the following error: Recalculating omega (q) from C(R) Well done nbands === 18 At line 37 of

[Pw_forum] phonon calculation

Dear sir. Sir l just want to ask how do l know the proper nq1 nq2 nq3 to use in my phonon calculation after my scf calculation. Am sorry l ask this type of question l will be so happy if u can kindly explain thanks Musari. A.A UNAAB Nigeria

[Pw_forum] equilibrium lattice constant of magnetite

kuta, Ogun State,Nigeria. > > ---------- > *From:* Abolore Musari > *To:* PWSCF Forum > *Sent:* Monday, August 6, 2012 4:42 PM > *Subject:* Re: [Pw_forum] equilibrium lattice constant of magnetite > > Thanks so much Jia > But Sir the atomic positions in the input is for 3 atoms,

[Pw_forum] equilibrium lattice constant of magnetite

Thanks so much Jia But Sir the atomic positions in the input is for 3 atoms, should l leave the atomic position and change the number of atom or my atomic position is wrong?? thanks Musari A. A UNAAB Nigeria On Mon, Aug 6, 2012 at 3:34 PM, jia chen wrote: > Dear Abolore Musari, > > I

[Pw_forum] installation

Dear Sohail, I think the shortest way to solve this problem is to get a Mandriva linux and you can be sure of no error. thanks Musari A.A On Sun, Aug 5, 2012 at 5:11 PM, Sohail Ahmad wrote: > I wish to install QE on my laptop > (Toshiba/8GB RAM/i7 Processor/750 GB HD) > > For this > I installed

[Pw_forum] equilibrium lattice constant of magnetite

Dear QE users Sir, I am try to find the lattice constant of magnetite (Fe3O4) which is a spinel ferrimagnetic material. The expt lattice constant was 15.87 and I have been trying to find the equilibrium lattice constant (celldm(1)) between 15.80 - 16.00 and all i get is a straight line graph instea

[Pw_forum] Band structure of Diamagnetic system

Dear Sir, thank you so much God Bless On 7/19/12, Paolo Giannozzi wrote: > On Wed, 2012-07-18 at 16:41 +0100, Abolore Musari wrote: > >> shld l also include starting_magnetization in it for fe atom >> in the system namelist for fes2 diamagnetic semiconductor. > > for dia

[Pw_forum] Band structure of Diamagnetic system

On Jul 18, 2012, at 8:29 , Abolore Musari wrote: > >> Sir I want to ask that when calculating the band structure for a >> diamagnetic system for example FeS2. Is it necessary to include a >> 'starting_magnetization="$value" > > if you have the self-consi

[Pw_forum] Band structure of Diamagnetic system

Dear QE users, Sir I want to ask that when calculating the band structure for a diamagnetic system for example FeS2. Is it necessary to include a 'starting_magnetization="$value", for Fe atom in the system namelist as its been done for ferromagnetic and anti-ferromagnetic systems and if YES what i

[Pw_forum] bamd structure of FeS2

Dear QE users Sir I am doing some calculations on FeS2 which is a diamagnetic semiconductor of expt band gap of 0.9eV and i got this band structure attached to this mail aand I would like to ask if it is possible for some band from valence band to cross fermi level for a semiconductor material as s

[Pw_forum] running QHA examples

Dear lorenzo I must say U have solve a very big problem for me. Thank u so much It has worked perfectly and I really appreciate ur assistance thanks so much. Thanks once again musari A.A On Mon, Jun 25, 2012 at 4:42 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > Yes, there

[Pw_forum] running QHA examples

# 1 error opening the dyn mat file This error is also contained in matdyn.out. thanks Musari A. A Physics Dept UNAAB On Mon, Jun 25, 2012 at 1:23 PM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > On Mon, Jun 25, 2012 at 2:05 PM, Abolore Musari wrote: >

[Pw_forum] running QHA examples

Dear QE users Pls while running the QHA examples after L have successfully complied the QHA I got the following error. Pls any assistance will be appreciated. Recalculating omega(q) from C(R) Cannot match namelist object name al4.fc head: cannot open `frequency' for reading: No such file or directo

[Pw_forum] (no subject)

Dear Maryam, I am sure you subscribed to this forum and this forum is meant for highly rated Proffessional academician. I am saying this cos ur message sounds insultive. But you can always unsubscribe in any of the message you receive rather than sending this kind of message pls. just look at the b

[Pw_forum] running QHA examples

Dear QE users I am running the QHA examples and I got this error message and I will appreciate if u cn help out. the error l got is as follows: A crash script: from write_dyn_mat : error # 1 error opening the dyn mat file And also from the matdyn.out script: from write_dyn_mat : erro

[Pw_forum] QHA compilation

Dear QE User, Pls l try to compile QHA on my laptop Intel pentium and am getting the following error: * need your assistance to be able to compile QHA suce*ssfully Thanks in anticipation of your favourable reply, ld: cannot find -lm ld: cannot find -lc ld: cannot find -ldl ld: cannot find -lc make

[Pw_forum] QHA compilation

Dear QE User, Pls l try to compile QHA on my laptop Intel pentium and am getting the following error: * need your assistance to be able to compile QHA suce*ssfully Thanks in anticipation of your favourable reply, ld: cannot find -lm ld: cannot find -lc ld: cannot find -ldl ld: cannot find -lc make

[Pw_forum] xcrysden

Dear ramzi You can view this structure using xcrysden by using the following command xcrysden --pwi filename On 3/28/12, Tone Kokalj wrote: > On Tue, 2012-03-27 at 11:38 +0100, ramzi alaya wrote: >> Dear all, >> >> >> I have a file input structure Zinc blenbe relaxed, do I draw this >> structure

[Pw_forum] error in vc-relax

-- Forwarded message -- From: Abolore Musari Date: Sun, 30 Oct 2011 06:59:12 + Subject: error in vc-relax To: pw-forum at pwscf.org Dear QE Users, In my vc-relax calculation of my material, l encountered this error: from scale _h: error # Not enough space allocated for radial

[Pw_forum] Smearing the occupations or not?

Dear all, pls just want to calculate the band structure of a compound, but l dont know if its a metal, insulator, semiconductor or semi metal so l want to ask if l can use smearing for occupations in the &system card? in other word l am asking that how do we know when to use smearing for the accupa

[Pw_forum] Smearing the occupations or not?

Dear all, pls just want to calculate the band structure of a compound, but l dont know if its a metal, insulator, semiconductor or semi metal so l want to ask if l can use smearing for occupations in the &system card? in other word l am asking that how do we know when to use smearing for the accupa

[Pw_forum] ibrav and celldm(4)

wrote: > > On Jun 25, 2011, at 23:39 , Abolore Musari wrote: > >> alpha equal beta equal 90 degree > > beta = 90 ... > >> beta was gotten from reitveld refinement to be 113.81 > > ...or beta = 113.81? > >> i dont know if my celldm(4) which is equal to cos(a

[Pw_forum] ibrav and celldm(4)

-- Forwarded message -- From: Abolore Musari Date: Sat, 25 Jun 2011 16:32:45 -0500 Subject: ibrav and celldm(4) To: pw-forum at pwscf.org Dear QE user, l am working on monoclinic system and from textbook monoclinic system alpha equal beta equal 90 degree and from literature of my

[Pw_forum] VC RELAX

Dear all, In the vc relax example of the expresso l want to ask how the cell parameter (3x3 matrix) of the system are gotten. thanks in anticapation of your favourable reply. Abolore, Phy dept UNAAB

[Pw_forum] cell(dm)

It is different than example03, > which you have been dong similar calculations till now, in which only > the atomic positions are relaxed) > best, > emine kucukbenli, phd student, sissa, it > > Quoting Abolore Musari : > > > Dear sir, am glad for the info thanks, but first i

[Pw_forum] cell parameters (celldm(1)-(4)) and atomic positions optimization

Dear QE Users Pls I am working on a triclinic system and I want to ask how to optimize the celldm(1)-celldm(4) and also the atomic positions. In addition I want to ask if it is neccessary to optimize both or just atomic positions optimization would be ok thanks in anticipation of yuor fvourable rep

[Pw_forum] to extract k-point from bilbao crystallographic server

the coordinates for my k point. Please I would be grateful for your assistance. Abolore Musari Dept Of Physics University Of Agriculture, Nigeria. The k-vector types of space group 227 [*F**d*-3*m*] (Table for arithmetic crystal class m -3 mF)Fm-3m-Oh5 (225) to Fd-3c- Oh8(228)Reciprocal space

[Pw_forum] to extract k-point from bilbao crystallographic server

the coordinates for my k point. Please I would be grateful for your assistance. Abolore Musari Dept Of Physics University Of Agriculture, Nigeria. The k-vector types of space group 227 [*F**d*-3*m*] (Table for arithmetic crystal class m -3 mF)Fm-3m-Oh5 (225) to Fd-3c- Oh8(228)Reciprocal space

[Pw_forum] to extract k point on bilbao crystallographic server

Dear all QE users I am so sorry to ask this question I ahve been to crystallographic server to extract the coordinate for my k-poiint card for space group Fd-3m. the page is displayed below but I dont know how to extract my k-point from this page i would be grateful if U can explain how I can get

[Pw_forum] k-points for band structure for monoclinic system

Dear Sir, I am presently working on band structure for a monoclinic system and I dont know how to get special points (x,y,z) for my k-point card Sir, I tried generating this using xcrysden but really dont know those points to choose as my special points(x,y,z) for my kpoint card Pls I need ur assi

[Pw_forum] k-point

Dear QE User, I am having a problem as regard (k-point) I am working on monoclinic system, and am using xcrysden to get my k-point and my question is how do I know the special points (k-points) to select from the Brillion zone in the xcrysden k path selection? Thanks in anticipation of your favou

[Pw_forum] k-point

Dear QE User, I am having a problem as regard (k-point) I am working on monoclinic system, and am using xcrysden to get my k-point and my question is how do I know the special points (k-points) to select from the Brillion zone in the xcrysden k path selection? Thanks in anticipation of your favour

[Pw_forum] cell(dm)

gt; the atomic positions are relaxed) > best, > emine kucukbenli, phd student, sissa, it > > Quoting Abolore Musari : > > > Dear sir, am glad for the info thanks, but first if my celldm(4) = > > -0.7724 Sir is d -ve sign allowed note that i got this from cos(ab) > >

[Pw_forum] cell(dm)

Gironcoli wrote: > the simplest way to optimize the cell of your system would be to use > vc-relax choosing bfgs or damp dynamics. as a default I would begin > with bfgs > > stefano > > Quoting Abolore Musari : > >> Dear QE User, l want to ask if for instance am workn on ort

[Pw_forum] cell(dm)

Dear QE User, l want to ask if for instance am workn on orthorhombic sys r we going to perform lattice constant optimization for b and c also afer performing for a. THANKS MUSARI, A. A DEPT OF PHY UNAAB

[Pw_forum] atomic positions

Dear QE Users, Am presently working on a system which is CaTiSiO5, symmetrie is monoclinic some of my input read nat=8 and the atomic coordinates I saw is for Ca, Si, Ti, and O1 O2 O3 which am assuming oxygen should be up to five (I mean we should still have for O4 and O5) instead of just three as

[Pw_forum] atomic positions

eed hand to do things" > > > > On Sat, Jan 1, 2011 at 4:26 AM, Abolore Musari wrote: > > Dear QE User, > > I need help concerning the atomic positions to compute the band structure > of > > materials am working on. Pls take Sio2 in the examples file as an > e

[Pw_forum] atomic positions

Dear QE User, I need help concerning the atomic positions to compute the band structure of materials am working on. Pls take Sio2 in the examples file as an example. pls i need u to explain in details how the atomic positions of the elements of sio2 are gotten so that I can apply the same method to

[Pw_forum] atomic positions

Dear QE user Pls I need to know how the atomic positions of the system used in the examples like Si, SiO2 e.t.c are gotten so that i can apply it for the material i would like to work on. In fact i would appreciate a detail explanation on this ccos I visited bilbao Crystallographic server and stil