Dear Matic Poberznik
Thank you very much Solved the problem
With best regards
Pradip Shelke
On Mon, Apr 10, 2017 at 9:19 PM, Matic Poberznik
wrote:
> Dear Pradip,
>
> > CELL_PARAMETERS angstrom
> >1.67981234 2.90856546 -0.07019054
> >1.67980068 2.90854117 0.07008386
> >
Dear Pradip,
> CELL_PARAMETERS angstrom
>1.67981234 2.90856546 -0.07019054
>1.67980068 2.90854117 0.07008386
>0. 0. 20.
Your cell parameters are nearly linearly dependent ( with a little
rounding the determinant is 0), also xcrysden is unab
Dear Sir
I am doing vc-relax calculation but getting following error
%%
Error in routine invmat (1):
singular matrix
%%
stopping ...
My input file is
**
&CONTROL
!calculation = "sc
Dear Timothy
cp -H ld1.x path-to-your working-dir
will copy the executable in the bin directory through the link
HTH
Giuseppe
On Wednesday, April 08, 2015 04:47:50 AM Timothy Uto wrote:
> Please i need help on how to locate ld1.x executing file because the one in
> my bin is short cut and when
Hello Timothy,
The easiest way to use all of espresso-5.1.x/bin/ directory programs is
to add this directory to the PATH environmental variable. Then it is not
important from where you use it. The ld1.x executable is normally
located in espresso-5.1.x/atomic/src/ but it should work fine without
Please i need help on how to locate ld1.x executing file because the one in my
bin is short cut and when copied into my working directory it does it work. And
also have problems with the running of it. Thanks
Uto Timothy
Phd candidate UI
Original Message
Subject: help needed
In data 31 luglio 2009 alle ore 12:42:02, Paolo Giannozzi
ha scritto:
> the remaining 1.3 electron difference could well
> be due to the finite cutoff.
That specific pseudopotential is lacking 1.3 electrons even if you test it
alone, with a huge cutoff..
> Atomic charges and wavefunctions ar
Lorenzo Paulatto wrote:
> starting charge 261.71475, renormalised to 264.0
> Where has those 2.3 electrons gone?
this is not necessarily an indication of a problem. One missing
electron comes from the required charge state (the neutral system
has 263 electrons); the remaining 1.3 electron
Hi Lorenzo,
thanks a lot for the help.
I must say here that prior to these PWSCF calc, I was doing CPMD calc for
the same system. Everything went right with CPMD.
I encountered the problem with PW only. So its not clear to me as whats
wrong ??? ( Also I am not acquainted with the PW code)
Thanks
In data 30 luglio 2009 alle ore 20:13:13, Somesh Kumar Bhattacharya
ha scritto:
> As I was trying too many things, I don't have the output files for all
> cases
> but can send you later
It is not necessary, actually the code is not crashing, but stopping.
I would say there is somethin
Hi Lorenzo,
Thanks a lot for the reply. Below is a typical case of failed calc with
diagonalization = 'cg'.
As I was trying too many things, I don't have the output files for all cases
but can send you later
See the input (below) and output file attached (it was a big file so I
zipped it
In data 30 luglio 2009 alle ore 17:09:14, Somesh Kumar Bhattacharya
ha scritto:
> finally it crashes.
Dear Somesh,
your system is huge, can you please provide the full output (if possible
for the different cases you've tried), up to the point where it crashes so
we can take a look without w
Dear All,
I am doing a scf calculation of Ice surface with a Cl atom which is
negatively charged.
The scf calculation for bare Ice surface was trivial. However, for the Ice
surface+ Cl(-ve anion)
However, the scf is not moving at all in the sense that the calculation
crashes every time.
The i
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