[QE-users] Good convergence in one system, but bad convergence in a similar system.

beta=0.30 Davidson diagonalization with overlap Maximum CPU time exceeded - - - - - Best Regards, Dan Gil PhD Student Department of Chemical and Biomolecular Engineering Case Western Reserve University ___ users mailing list users@list

Re: [QE-users] Appropriate option for cell_dofree with hexagonal cell and variable cell relaxation

stem, this won't do what I think you want to do. I.e. the hexagons can > still become distorted, if symmetry is broken. If symmetry is not broken, > you do not need any cell_dofree at all. > > kind regards > > > On 01/08/18 01:34, Dan Gil wrote: > >> Hi, >> &g

[QE-users] Appropriate option for cell_dofree with hexagonal cell and variable cell relaxation

with a different ratio (say 0.98). Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Western Reserve University ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman

[QE-users] (no subject)

21 -0.028862795 H0.16682 0.83364 -0.038226863 K_POINTS automatic 1 1 1 1 1 1 - - - - - Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Western Reserve University ___ users mailing list

Re: [QE-users] (no subject)

increase the initial scf threshold to 10^-6 or > so. > > Paolo > > On Tue, Aug 28, 2018 at 12:34 AM, Dan Gil wrote: > >> Thank you Paolo, >> >> I wasn't initially sure that it was really a RAM problem, because I tried >> reducing mixing_ndim but this didn't have

Re: [QE-users] (no subject)

ithout any problems so far! Thanks as always, Dan On Mon, Aug 27, 2018 at 11:21 AM Paolo Giannozzi wrote: > On Sat, Aug 25, 2018 at 2:00 AM, Dan Gil wrote: > > [...] With the input format shown below, I get the following error from >> the HPC. >> >> - - - - - >>

Re: [QE-users] Calculating Potential Energy Profile

30 Aug 2018, at 19:17, Paolo Giannozzi wrote: >> >> I think you have to specify "output_format" (but this is not the reason >> for your error) >> >> On Wed, Aug 29, 2018 at 7:49 PM, Dan Gil wrote: >> >>> Hi, >>> >>> I would like

[QE-users] Calculating Potential Energy Profile

- - Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Western Reserve University ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Installing qe-6.3. Install directory PREFIX does not work

the PREFIX: # Install directory - not currently used PREFIX = /home/psg30/.usr/local How do I use PREFIX correctly? Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Western Reserve University ___ users mailing

Re: [QE-users] Installing qe-6.3. Install directory PREFIX does not work

7 PM, Paolo Giannozzi > wrote: > >> On Wed, Jul 11, 2018 at 2:51 PM, Dan Gil wrote: >> >> [...] the installation takes place in the same directory that the source >>> files are. I looked at make.inc to see what it says about the PREFIX: >>> >>> #

[Pw_forum] How to use pp.x and xcrysden to plot 3d charge density

' , plot_num = 0, / nfile = 1 , weight(1) = 1.0, / - But I am not seeing any *.xsf formatted files... What am I missing here? Best Regards, Dan Gil PhD Student Case Western Reserve University Department of Chemical and Biomolecular Engineering

Re: [Pw_forum] How to use pp.x and xcrysden to plot 3d charge density

Thank you very much! I was able to generate plots. Dan On Tue, Feb 6, 2018 at 4:06 AM, Matic Poberznik wrote: > Dear Dan, > > > > >nfile = 1 , > >weight(1) = 1.0, > > / > > - > > > See the output_format keyword from

[Pw_forum] pp.x charge density output is missing electrons

number of electrons = 456.00 - Best Regards, Dan Gil PhD Student Case Western Reserve University Department of Chemical and Biomolecular Engineering ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo

Re: [Pw_forum] pp.x charge density output is missing electrons

2/15/2018 05:08 PM, Dan Gil wrote: > > I have a charge density output from pp.x made in *.xsf format. I > > integrated the total charge, but I am missing electrons. > > > Not a good idea, because the xcrysden grid format include the points on > the cell surfaces twice, s

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

Hi, Using pw.x, is it possible to get the force acting on each atom at the end of each SCF loop or after normal termination of the program caused by the max_seconds option? Best Regards, Dan ___ Pw_forum mailing list Pw_forum@pwscf.org

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

Thank you for your advices! Best Regards, Dan Gil PhD Student Case Western Reserve University Department of Chemical and Biomolecular Engineering On Thu, Dec 7, 2017 at 11:41 AM, Paolo Giannozzi <p.gianno...@gmail.com> wrote: > At line 855 of PW/src/electrons.f90 you find this s

[QE-users] Charge distribution between two separate objects

lem with a computationally efficient way. Best Regards, Dan Gil PhD Candidate Dept. Chemical and Biomolecular Engineering Case Western Reserve University ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Charge distribution between two separate objects

Giannozzi wrote: > How did you compute the "charge on water"? > > Paolo > > On Mon, Oct 15, 2018 at 5:57 PM Dan Gil wrote: > >> Dear QE Users, >> >> I am trying looking at how the electron density redistributes itself when >> two objects a

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

be rrkj (tm=false) > or troullier-martins (tm=true). The pp type is enforced by > pseudotype=2 (NC) or pseudotype=3 (US or PAW) > HTH > Giuseppe > > Dan Gil ha scritto: > > > Dear QE Users, > > > > I am using Si.pbe-n-rrkjus_psl.1.0.0.UPF pseudopotenti

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

ad. Sorry if I am missing something very basic and obvious, but from reading some guides I was under the impression that RRKJUS and TM were mutually exclusive. Where does this pseudopotential belong? Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Weste

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

0.1272E-04 0.6001E+01 -7.373 0.7666E-02 0.6001E+01 -7.273 0.6254E+00 0.6064E+01 -7.173 0.6905E+01 0.6754E+01 -7.073 0.1032E+02 0.7786E+01 -6.973 0.2086E+01 0.7995E+01 -6.873 0.5710E-01 0.8000E+01 - - - - - - Best Regards, Dan Gil PhD Candidate Department of Chemical