see is a GTH PP generated
with the BLYP functional).
Thanks very much,
Gabriel Greene-Diniz
Research Associate,
Atomistic Simulation Centre,
School of Mathematics and Physics,
Queen's University Belfast
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Also, since you are using ultrasoft pseudopotentials you will need to set the
charge density cutoff, and shouldnt rely on the default value.
ecutrho should be 8-12 X ecutwfc, see the input file description
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp119152
Gabriel
Why do you need such a big wavefunction cutoff?
ecutwfc=200 is pretty big (400 is extreme)...have you checked convergence?
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
Ludwig, Stephan [stephan.lud...@pi1.physik.uni-stuttgart.de]
-05-21 at 14:52 +, Gabriel Greene wrote:
> Dear Espresso users,
>
> I want to obtain the total energy of an indium atom. In has an electronic
> configuration of [Kr]4d10 5s2 5p1, so the ground state should be a doublet
> due to the 1 unpaired p electron, and thus calculation
.
The input and output files for each case are attached, if there is any other
information I can send please let me know.
Thank you very much for you help,
Gabriel Greene-Diniz,
Electronics Theory Group,
Tyndall National Institute,
Cork, Ireland.
https://www.tyndall.ie/content/electronics-theory
nat = 5
ntyp = 3
nbnd = 21
ecutwfc = 30.0
ecutrho = 360.0
occupations = 'fixed'
/
...
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
Gabriel Greene [gabriel.gre...@tyndall.ie]
Sent: Monday, April 27, 2015 1:44 PM
To: P
Hi,
The error is syntactical, nothing to do with your pseudopotentials. Remove the
input_dft = " 'read from pseudopotential files' " from Unless you want
to use hybrid DFT funcitonals (see input data description on the QE website),
you don't need to specify input_dft.
Gabr
try increasing your force threshold forc_conv_thr
is there a reason you set it to 3 orders of magnitude smaller than the default?
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
Elliot Menkah [elliotsmen...@yahoo.com]
Sent:
try increasing your force threshold forc_conv_thr
is there a reason you set it to 3 orders of magnitude smaller than the default?
From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
Elliot Menkah [elliotsmen...@yahoo.com]
Sent:
>>celldm(1) = 0 ??!! In any choice of ibra, Celldm cannot be zero!
this is a strange choice for celldm, however the units of CELL_PARAMETERS are
set to angstroms (as opposed to alat) so it should be OK (i.e. not zero cell
size)
From: pw_forum-bounces at
> I am surprised this would work because my understanding is that LDA
> contains no exchange term
My apologies, I meant LDA contains no HF-exchange, of course it contains slater
exchange.
Thanks
-Original Message-
From: pw_forum-bounces at pwscf.org on behalf of hannu.ko...@epfl.ch
erstanding of hybrid functional implementation is obviously incomplete,
so can someone help me understand these results?
Thank you very much for the help,
Gabriel Greene,
PhD student, Electronics Theory Group,
Tyndall National Institute,
Cork Ireland
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