Dear QE helpers and users,
I'm running a vc-relax calculation on a six-element alloy. First I used the
following list as pseudo potentials:
Al 27.D0 Al.pz-vbc.UPF
Ti 48.D0 Ti.pz-sp-van_ak.UPF
Cr 52.D0 Cr.pbe-mt_fhi.UPF
Fe 56.D0 Fe.pz-nd-rrkjus.UPF
Co 59.D0 Co.pbe-mt_fhi.UPF
Ni 59.D0 N
ENDIF&
1
Error: Expected terminating name at (1)
"
Do anyone recognize this message and suggest anyway to help?
Thank you very much.
Yantao Wu,
Undergraduate student
Physics and Chemistry, HMC'15
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Thanks, Surender! That did seem to solve the problem! Thank you very much.
But wouldn't this imply an error in the source files, which I'm sure most
people didn't encounter. Does anyone know why?
Thanks
On Mon, May 20, 2013 at 10:38 AM, Surender wrote:
> Hi Yantao Wu
>
>
at 1:04 PM, Paolo Giannozzi
wrote:
> On Mon, 2013-05-20 at 11:34 -0700, Yantao Wu wrote:
>
> > wouldn't this imply an error in the source files, which I'm sure
> > most people didn't encounter. Does anyone know why?
>
> some compilers are more picky
evision: 1.23
> > # foundl
> > # ERROR IN: iotk_close_read (iotk_files.f90:746)
> > # CVS Revision: 1.20
> >
>
> >
> > Does anyone know what this is referring to?
> > Thanks.
> >
> >
> > On Mon, May 20, 2013 at 1:04 PM, Paolo Giannozzi
> &g
ilers, what
should one do to make QE realize that the newest version should be used?
Thanks for your time,
Yantao Wu,
Undergraduate Student
Physics and Chemistry, HMC'15
On Mon, May 20, 2013 at 9:47 PM, Yantao Wu wrote:
> Thank you very much, Surender. (I want to bake you coo
wget, parallelism, and image parallelization, none of which seems to be
relevant to overriding the compilers.
Thanks you,
Yantao
On Tue, May 21, 2013 at 9:53 AM, Axel Kohlmeyer wrote:
> On Tue, May 21, 2013 at 6:45 PM, Yantao Wu wrote:
> > Dear all,
> >
> > My administrator just ins
nt_variables.txt,
> >> I only found something about path setting, wget, parallelism, and image
> >> parallelization, none of which seems to be relevant to overriding the
> >> compilers.
> >>
> >> Thanks you,
> >> Yantao
> >>
> >&
Dear QE,
I'm wondering how to print the atomic positions at the end of each
iteration. Verbosity being "high" doesn't seem to help. Any ideas?
Thanks,
Yantao Wu
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ations.
>
> Best regards,
> Andrei Malashevich
>
> Postdoctoral Associate
> Department of Applied Physics
> Yale University
>
>
> On Mon, May 27, 2013 at 5:39 PM, Yantao Wu wrote:
>
>> Dear QE,
>>
>> I'm wondering how to print the atomic positions
Dear QE,
I'm wondering what ibrav means in pw.x. My confusion is that if you can
specify atomic positions freely, isn't the structure of the solid already
implied by the positions? So why do we need the extra variable of ibrav. Or
does ibrav carries more meaning than just the initial lattice struc
Thank you! It makes much more sense now.
On Tue, May 28, 2013 at 1:47 AM, Axel Kohlmeyer wrote:
> On Tue, May 28, 2013 at 9:57 AM, Yantao Wu wrote:
> > Dear QE,
> >
> > I'm wondering what ibrav means in pw.x. My confusion is that if you can
> > specify at
678740
-1167.36964606
-1167.35381941
-1167.29375341
-1167.31307315
-1167.30808057
It took 55 steps but still showed sign of convergence. I ended the
calculation prematurely at this point, because it was taking too long. I'm
just wondering if this is normal for such a system. Or something is
't know if this is
normal. From your experience, do you think it's okay to bring the threshold
from 10^-7 to 0.1 ?
Thanks very much,
Yantao Wu
On Wed, May 29, 2013 at 12:33 AM, Paolo Giannozzi
wrote:
> On Tue, 2013-05-28 at 19:11 -0700, Yantao Wu wrote:
>
> > &IONS
rry. I'm a
college sophomore and am very new to solid state physics.)
Thank you very much,
Yantao "ignorant ignorant" Wu
On Thu, May 30, 2013 at 2:00 AM, Paolo Giannozzi
wrote:
> On Wed, 2013-05-29 at 18:48 -0700, Yantao Wu wrote:
>
> > But I have difficulty in the scf con
told that things
in solids dramatically change and the single-atom approximation doesn't
have much truth to it. So I'm wondering if there is a better way to make an
estimate of the total energy of the system.
Thanks in advance,
Yantao Wu
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In relax, ions move.
On Mon, Jun 17, 2013 at 5:35 AM, Mahmoud Hammouri wrote:
> Hi All,
> I still do not know the difference between scf and relax calculations, as
> I know the relaxation is also self consistent so what is the purpose of scf
> calculation?
>
> Mahmoud
>
> __
luded in
total energy, right?
Thanks,
Yantao Wu
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core electron
> energy into account.
>
> On Wed, Jun 19, 2013 at 2:20 AM, Yantao Wu wrote:
> > Dear QE,
> >
> > In a scf calculation, I'm wondering whether the output total energy
> contains
> > the energy of the core electrons. Does the use of pseudopoten
QE?
Thank you much,
Yantao Wu,
Undergraduate Student,
Harvey Mudd College 15'
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hat make sense?
> axel.
>
> On Thu, Jun 27, 2013 at 5:10 AM, Yantao Wu wrote:
> > Dear QE users,
> >
> > I have a general question on how QE treats periodicity of the system,
> e.g. a
> > bcc lattice. I originally thought QE only calculates the wav
Hi,
1) I don't think you can accurately predict how much time one simulation
will take, But complexity of the algorithm is O(N^2), so you can some
information from this.
2) In "controls" tab, there is a field called "restart_mode". It is default
to "from_scratch", but you can change it to "restart
Here are some documents that might be helpful.
http://www.quantum-espresso.org/users-manual/
On Dec 24, 2014, at 8:46 PM, Surender Pratap
wrote:
> Dear sir
> I want to use Quantum -Espresso in my research work,can you please tell me
> how to use it sir?
> whether i need to download more softw
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