[QE-users] Stop Error Reading File Header

Dear all, I am getting this error after running plotband.x This is my first line of .dat file nbnd= 60, nks=51 / 1.00 0.00 0.00 -44.024 -41.363 -40.939 -39.993 -39.702 -39.423 -39.341 -39.113 Regards Fariba Islam Bangladesh University of Engineering

[QE-users] vc-relax ibrav 6

Dear all, I got the following results in the output. Do they look okay? should I use the new celldm(1) and celldm(3) directly in scf input? or do I need to calculate it by some other means using crystal axes and CELL PARAMETER? - crystal axes: (cart. coord. in units of alat) a(1)

[QE-users] Norm Conserving PP in Supercell

Dear all, I have written a code for supercell and used ONCV PP. The SCF calculation converges but nscf calculation does not converge. When I change the pp and use USPP the both scf and nscf calculation runs smoothly. But for epsilon.x postprocessing I need ONCV. What should I do to solve this

Re: [QE-users] nscf calculation of 2x2x2 Si supercell

14, 2020, Stefano de Gironcoli wrote: > do you really need conv_thr=1e-20 ? > > stefano > On 14/05/20 09:18, Fariba Islam wrote: > > Dear all, > My conv_thr=1e-20 and ecutwfc=200 ecutrho=800 > My nscf calculation is crashing with the error > > task #

[QE-users] nscf calculation of 2x2x2 Si supercell

and ecutrho. Regards Fariba Islam Bangladesh University of Engineering and Technology ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org

Re: [QE-users] nscf in super cell

Dear all, My conv_thr=1e-20 and ecutwfc=200 ecutrho=800 My nscf calculation is crashing with the error task #10 from c_bands : error # 1 too many bands are not converged How can I solve ? On Tuesday, May 12, 2020, Fariba Islam wrote: > Thanks > > On Tu

Re: [QE-users] nscf in super cell

Thanks On Tue, May 12, 2020 at 12:41 PM Paolo Giannozzi wrote: > On Tue, May 12, 2020 at 7:08 AM Fariba Islam wrote: > >> I wrote the following code for nscf calculation of a silicon supercell. >> Why do I get >> > "c_bands: 2 eigenvalues not conve

[QE-users] nscf in super cell

I wrote the following code for nscf calculation of a silicon supercell. Why do I get "c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged" in my output file and the calculation is not stopping calculation = 'nscf' restart_mode='from_scratch' prefix =

[QE-users] hybrid functional

Dear users, Where can I learn more about hybrid functional? How to choose different parameters? I am using ONCV pseudopotential. I got a band-gap of 1.5eV using HSE, is it normal? Regards Fariba Islam Bangladesh University of Engineering and Technology

[QE-users] hybrid functional

Dear users, Where can I learn more about hybrid functional? How to choose different parameters? I am using ONCV pseudopotential. Regards ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

Re: [QE-users] Supercell

h kind regards, >> >> >> Willem Offermans >> Researcher Electrocatalysis SCT >> VITO NV | Boeretang 200 | 2400 Mol >> Phone:+32(0)14335263 Mobile:+32(0)492182073 >> >> willem.offerm...@vito.be >> >> >> On 5 May 2020, at 07:51, Fariba Islam wrot

[QE-users] Supercell

Dear users, I am new to Quantum Espresso and have a very naive question. Can anyone please tell me how can I create a supercell of silicon fcc crystal? Regards Fariba Islam ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso

[QE-users] CIGS

Dear users, I am new to quantum espresso. I need to find the band structure of Copper Indium Gallium Diselenide. I am having problem to write the input file, how shall I specify the atomic position? How shall I proceed? Thanks Fariba Islam Bangladesh University of Engineering and Technology

Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

unmodified version of > QE, and if you are not running in some extravagant way, there is something > wrong with your compiler, libraries, run-time environment, don't know what, > but there is no division by zero in QE. > > Paolo > > > On Tue, Apr 21, 2020 at 4:53 PM Fariba

Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

1, 2020 at 2:13 PM Fariba Islam wrote: > >> I am using qe-6.5 and downloaded sg15_oncv_upf_2020-02-06.tar.gz >> <http://www.quantum-simulation.org/potentials/sg15_oncv/sg15_oncv_upf_2020-02-06.tar.gz> >> from >> http://www.quantum-simulation.org/potentials/sg15_

Re: [QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

egards On Tue, Apr 21, 2020 at 5:54 PM Paolo Giannozzi wrote: > Which pseudopotential and QE version are you ising? > > On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam wrote: > >> For the following scf file if I use NC pseudopotential I get- >> Note: The following floating-p

[QE-users] Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO

For the following scf file if I use NC pseudopotential I get- Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO However, when I use USPP I don't get the error. Why is this happening? code- calculation = 'scf' restart_mode='from_scratch' prefix = 'si_b'

[QE-users] pw2gw.x

{automatic} 12 12 12 0 0 0 Regards Fariba Islam Bangladesh University of Engineering and Technology ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum

Re: [QE-users] epsilon.x

ed, Apr 15, 2020 at 2:13 PM Paolo Giannozzi wrote: > Both scf and nscf calculations should use uniform k-point grids > > Paolo > > On Fri, Apr 10, 2020 at 7:32 PM Fariba Islam wrote: > >> Dear altruists, >> >> I did epsilon.x calculation for Si and did not obtain

Re: [QE-users] non unifrom kpt grid at epsilon.x

Dear Vivek, Where did you get the pseudopotentials? I am asking this because with USPP epsilon.x doesn’t work and with the NC PP that I used, I got divide by zero error. Please it will be of great help if you let me know the source of the PP. On Thursday, April 16, 2020, Vivek Christhunathan

Re: [QE-users] epsilon.x

for your help. But scf and nscf >> calculation shows the following message in the terminal - >> > Note: The following floating-point exceptions are signalling: >> IEEE_DIVIDE_BY_ZERO >> > What to do with this? >> > >> > On Tue, Apr 7, 2020 at 10:04 PM Nicola

Re: [QE-users] epsilon.x

020 17:57, Fariba Islam wrote: > > I am using the pp Si.pbe-n-kjpaw_psl.1.0.0.UPF whose pp type is PAW > > still I am receiving the previous error- > > task # 0 > > from grid_build : error # 1 > > USPP are not implemented > > > PAW i

Re: [QE-users] epsilon.x

Islam wrote: > I am sorry I misunderstood the error, I thought it said I need to use > USPP. But it said otherwise. > Thanks for your help. > > On Tue, Apr 7, 2020 at 9:38 PM Nicola Marzari > wrote: > >> On 07/04/2020 17:32, Fariba Islam wrote: >> > I have used

Re: [QE-users] epsilon.x

I am sorry I misunderstood the error, I thought it said I need to use USPP. But it said otherwise. Thanks for your help. On Tue, Apr 7, 2020 at 9:38 PM Nicola Marzari wrote: > On 07/04/2020 17:32, Fariba Islam wrote: > > I have used USPP Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF >

Re: [QE-users] epsilon.x

I have used USPP Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF to run scf and nscf for silicon. But when I run the epsilon.x the program crashes with the following error- task # 0 from grid_build : error # 1

[QE-users] epsilon.x

Dear all, I wanted to use epsilon.x to find out dielectric constant of materials. But I don't know what are the steps to use epsilon.x or how to write the code. Can anyone help me? Regards ___ Quantum ESPRESSO is supported by MaX

[QE-users] Hubbard Correction

Dear everyone, Can I use Hubbard correction to find the correct bandgap of Silicon? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org

[QE-users] Bandgap Improvement

Dear QE Users, I heard that to improve the bandgap of silicon Hubbabrd parameter has to be used. What is it actually? How can I include it in the code? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

[QE-users] Exact band-gap of silicon

Hello, I have trying to find out the band gap of silicon from band structure. However I have found it to be around 0.7 eV. How can I improve the accuracy? Also the band structure showed the fermi level is close to the valence band which is not the case for intrinsic semiconductor, how can I

Re: [QE-users] vc-relax crashes

physics and atmospheric science > Dalhousie University > Halifax, NS > Canada > > On Mar 15, 2020, at 6:06 AM, Fariba Islam wrote: > > CAUTION: The Sender of this email is not from within Dalhousie. > Hello, > I am following a tutorial and the following code was given ther

[QE-users] vc-relax crashes

Hello, I am following a tutorial and the following code was given there- calculation = 'vc-relax' prefix = 'Si_exc2' outdir = './tmp/' pseudo_dir = '../pseudo/' etot_conv_thr = 1e-5 forc_conv_thr = 1e-4 / ibrav=2, celldm(1) =14, nat=2, ntyp=1,