Me a culpa, I should have checked the mailing list first for the answers.
That said, this issue has come up enough times in the past that I think the
UG should be tweaked so it is clearer. Let me try my interpretation, so I
can be shot down if needed.
Within Wien2k magnetic effects can be
In a spin-polarized case, you have to calculate both spins (up and dn),
before you can run x lapw2 -up -fermi
Probably this cannot be done directly in xcrysden, but you need to execute
x lapw1 -dn in a terminal window.
On 05/05/2015 01:40 PM, Sikander Azam wrote:
Resp. All
Calculating
Resp. P.BlahaThanks sir for your kind reply.with best regardssikander
On Tuesday, May 5, 2015 5:33 AM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
In a spin-polarized case, you have to calculate both spins (up and dn),
before you can run x lapw2 -up -fermi
Probably this
Thanks for all the information and suggestions.
I have tried to change -lmkl_blacs_intelmpi_lp64 to -lmkl_blacs_lp64 and
recompile. However, I got the following error message in the screen output
LAPW0 END
[cli_14]: [cli_15]: [cli_6]: aborting job:
Fatal error in PMPI_Comm_size:
Invalid
Actually the algorithm is (lstart and init_lapw):
nband=(ne*2+5)/ispin; with ispin=2 in non-spin-polarized cases and 1 in
spin-polarized.
Am 25.04.2015 um 21:52 schrieb Saeid Jalali:
In page 119 of the usersguide version 14.2 for describing case.in1, nband is
defined as nband=ne*2+5, which
I definitely am not an expert for -so, therefore I will not shoot down
anything, only a comment:
From my point of view from magnetism I would ask for some caution with
identifying the direction given in .inorb and .inso with 'the spin
direction'. As Gerhard pointed out earlier in this thread,
I would be interested in clarification from others, but from what I can see
in the code it appears that this is the spin direction that is used, not
just the direction of breaking the symmetry. I may be wrong.
On Tue, May 5, 2015 at 11:47 AM, pieper pie...@ifp.tuwien.ac.at wrote:
I definitely
Yes, you can of course put fractions of electrons.
On 05/05/2015 12:30 PM, Mohammed Abujafar wrote:
Dear WIEN2k developers and users,
Hi!
I know that the procedure in WIEN2k-FAQ: Charged cells is to introduce a
background charge so that the system is neutral again.As NE in case.in2
is increased
Resp. AllCalculating the Fermi surface, I am facing the following problem,
please help me.
Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224
225 check INPUTS OF LAPW1
With best regardssikander
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Wien mailing list
First, I suggest that you upgrade to WIEN2k 14.2, because some updates
have been made to SRC_tetra [ http://www.wien2k.at/reg_user/updates/ ,
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11178.html
(patch to only WIEN2k 14.1?)].
Second, this might be due to a bug in
Resp. AllIn calculation I am facing the following problem, please help me.
Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224
225 check INPUTS OF LAPW1
With best regardssikander
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Wien mailing list
Hi,
I am a bit late to this thread, but I wanted to point to this earlier
post where I had the same problem:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10349.html
I /think/ I found that the error happened with gfortran but not ifort
(which might help explain how the
Dear WIEN2k developers and users,Hi!I know that the procedure in WIEN2k-FAQ:
Charged cells is to introduce a background charge so that the system is neutral
again.As NE in case.in2 is increased by delta , this delta should be used
in case.inm. My concern is about delta .Can I take delta to be a
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