[QE-users] calculation of non stable state

), calculate SCF and compare both energies. The problem is how to force this unfavorable spin configuration in QE input file? Thank you in advance for your answer(s) Konrad Gruszka ___ users mailing list users@lists.quantum-espresso.org https

Re: [QE-users] calculation of non stable state

ot;, ad specify the occupations card, or tot_magnetization=2 Both are explained in the manual: https://www.quantum-espresso.org/Doc/INPUT_PW.html kind regards On 12/06/18 14:11, Konrad Gruszka wrote: Dear QE users, I would like to ask about how to prepare calculation of very simple system, consisting of

Re: [QE-users] calculation of non stable state

ations: number of electrons from occupations is wrong." What is the correct input for OCCUPATIONS card for two hydriogene atoms? Konrad W dniu 12.06.2018 o 21:46, Lorenzo Paulatto pisze: On 06/12/2018 06:09 PM, Konrad Gruszka wrote: OCCUPATIONS 1 1 nspin=2; and tot_magnetization=2 A

Re: [QE-users] calculation of non stable state

Oh right, so that's my input file: calculation = 'scf' , restart_mode = 'from_scratch' , prefix = 'H2' , tstress = .false. , tprnfor = .true. , pseudo_dir = '.' , outdir = './tmp/' , / ibrav = 1 , celldm(1) = 18.0 , nat = 2 , ntyp = 1 , ecutwfc = 120 , ecutrho = 380 , nspin=2 , occupations =

[Pw_forum] Lowdin charge interpretation

precise, but I'm hoping to get some qualitative understanding of the above output. Also, I believe that my calculation is well prepared and converged cause results are repeatable. Thanks in advance! Konrad  Gruszka ___ Pw_forum mailing list Pw_forum

Re: [Pw_forum] Fwd: help needed on PP

my working directory it was > not working. i also saw the PP file but the id1.x was it there. please help > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Fw: Calculation of celldom1and celldom3 of TaB2

c=Android> ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- dr inż. Konrad Gruszka Politechnika Częstochowska Instytut Fizyki ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf

Re: [Pw_forum] Hybrid XC Functional

00 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.matti...@ism.cnr.it> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > >

[Pw_forum] nscf calculation - k points number

Dear community, Recently I wanted to make some Fermi surface calculations. Therefore I need to calculate nscf. In the beginning of PWscf output file (nscf) there is a list of k points (preceded by a number of k points and used method) in my case: "number of k points= 1313 (tetrahedron

Re: [Pw_forum] Relaxed Structure: Reg

Dear A. Suresh, In some cases while relaxing system by vc-relax the relaxed structure is quite different than starting point structure. "The PW basis set used in a variable-cell calculations is determined by the cutoff and by the /initial/ cell geometry. If you make a calculation with the

Re: [Pw_forum] US

Dear A. Shekaari The energy cutoffs depend strongly on pseudopotentials that You use. If You are using ultrasoft pp then the answer is yes. In general, metals need to have high cutoffs. More general: before any calculation one always should do the cutoffs vs energy convergence tests. Only

[Pw_forum] pwscf 'Relax' problem

.50 0.50 Fe 0.50 0.50 0.50 K_POINTS {automatic} 9 9 9 0 0 0 Thanks in advance Konrad Gruszka ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] pwscf 'Relax' problem

(mpiexec) was wrong, and in my case I have to use 'mpirun.mpich'. After that, any of mentioned communicates disappeared. Regards, Konrad Gruszka Assistant prof., Czestochowa University of Technology, Poland W dniu 30.03.2015 o 22:50, Konrad Gruszka pisze: > Dear Community, > > I'm new i

[Pw_forum] [Pw_Forum] Parallel execution and configuration issues

Looking for help in this topic I often get to the truth 'please contact your system administrator', but sadly I am the administrator! Could some one with a similar hardware configuration could comment here how to achieve properly working cluster? Sincerely your

Re: [Pw_forum] [Pw_Forum] Parallel execution and configuration issues

it properly so it can 'see' both hosts. Sometimes just few words from experts can do real magic. Konrad. W dniu 2016-09-19 o 20:17, Axel Kohlmeyer pisze: > On Mon, Sep 19, 2016 at 6:01 AM, Konrad Gruszka <kgrus...@wip.pcz.pl> wrote: >> Dear colleagues, >> >> I'm Writing to ou

[Pw_forum] QE-GPU problems.

e.g. K20 at all? How to manage this? Konrad Gruszka ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] QE-GPU problems.

gle Precision > > > > On 12/29/16, Konrad Gruszka <kgrus...@wip.pcz.pl> wrote: >> Deer community, >> >> Recently I'm trying to compile and run QE-GPU version on my new Cuda >> capable card. Unfortunately after many attempts the result is poor. >> >&

Re: [Pw_forum] QE-GPU problems.

Hello, Well, my card is actually GTX1060 but I didn't bought it especially for calculations. Just from my built-in curiosity, and I know the game is not worth the candle, I want try to run it anyway and close that 'chapter' of my life :) I will post here some tests results - as I was

[QE-users] [QE-users ]Opposite HOMO-LUMO energies but no "System is metallic, smearing is needed"

r I see for 6.7, 6.6 and 6.2.1 versions of QE (in terms of SCF HOMO/LUMO levels and no error about metallic state). What is the reason for such behavior? Which values can I trust in the newest 6.7 version? Is there no more "system is metallic" message? Or is my interpretation of reverse

Re: [QE-users] [QE-users ]Opposite HOMO-LUMO energies but no "System is metallic, smearing is needed"

Thank you Paolo for your kind response. It is much more logical to me now. Konrad W dniu 10.03.2021 o 17:24, Paolo Giannozzi pisze: On Wed, Mar 10, 2021 at 1:42 PM Konrad Gruszka via users <mailto:users@lists.quantum-espresso.org>> wrote: Until now, I was quite sure,