early
not the trivial difference between these two quantities.
Thanks in advance,
Ben Comer
Georgia Tech
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e complex cases (magnetic systems, lda+u, ...)
> it is modified in the same spirit.
>
> stefano
>
> On 26/09/19 16:51, Ben Comer wrote:
>> Hello,
>>
>> I'm trying to understand what exactly estimated SCF accuracy is. Does
>> anyone know where I can find a f
Ben Comer
mailto:bcom...@gatech.edu>> wrote:
Hello,
I'm trying to understand what exactly estimated SCF accuracy is. Does
anyone know where I can find a formal definition of what it is and how
it is being calculated? The structure of the output file implies that it
is related to the Har
actor and a factor of
1/2.
On 9/27/19 2:28 AM, Paolo Giannozzi wrote:
The code is correct. Eq.A7 likely assumes that rho(G)=\int rho(r) exp(-iGr)dr,
instead of the more usual definition rho(G)=(1/Omega) \int rho(r) exp(-iGr)dr
Paolo
On Thu, Sep 26, 2019 at 11:53 PM Ben Comer
mailto
delta(G,G')
where in the last term the integral is done over the unit cell because we are
looking for a "per cell" quantity.
best regards
stefano
On 27/09/19 21:04, Ben Comer wrote:
I figured the code had to be correct, and are equations A.6 and A.7 equivalent?
It's n
stion is: will this have any adverse effects on the rest of the
code (i.e. slowdown, seg faults, ect...)
Thanks,
Ben Comer
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configure" step. However, when I do
this I get a warning saying that the flag was not recognized and I
continue to get the error after compilation. Is there any new fix for
this issue?
Thanks,
Ben Comer
Georgia Tech
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de Delugas wrote:
> Dear Ben Comer.
> The flag is not valid any more. In fact It was not a fix just a
> configure option to select the old file format rather than the new one.
>
> The old format is no longer supported, that is why the option is not
> recognized by the configure an
Paolo Giannozzi wrote:
Try the development version, that no longer assumes that all files are readable
by all processors.
Paolo
On Mon, Nov 4, 2019 at 5:22 PM Ben Comer
mailto:bcom...@gatech.edu>> wrote:
Pietro,
I am running quantum espresso with 56 cores across 2 nodes (28 cores per
node) when
h file FoX fails
Paolo
On Tue, Nov 5, 2019 at 10:21 PM Ben Comer
mailto:bcom...@gatech.edu>> wrote:
Thanks for the help,
Paolo,
to confirm, the development version is the "develop" branch of the repo below?
Compiling this code also yields the same error. I presume that
Paolo,
I discovered that the file in question was the `-machinefile` argument I was
passing into `mpirun`. This was being generated and stored in the non-shared
/tmp file system. This is certainly not an error with QE. Thank you for your
patience.
On 11/6/19 11:10 AM, Ben Comer wrote:
Paolo
Hello,
Does Espresso allow the user to choose different SCF pre-conditioners
for different system types (i.e. kerker preconditioner?) If not does
Espresso use a certain pre-conditioner by default?
Thanks,
Ben Comer
Georgia Tech
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might be related to this are below. my best guess is that that it is the
PW column below, and thus 1677 basis functions are used for this
calculation. Also, if you have any information on how the number of
basis functions to be used is decided I'd love to hear it.
Thanks,
Ben Comer
Georgi
Thanks for this! I'm not familiar with how this translates into basis
functions. How many total basis functions does this result in, and how
would I calculate the number? is it just 499x199x55 = 5,461,555?
On 2/19/20 12:16 PM, Stefano de Gironcoli wrote:
On 19/02/20 17:58, Ben Comer
fault occurred
Image PC Routine Line Source
gipaw.x 00C40604 Unknown Unknown Unknown
libpthread-2.12.s 00328DE0F7E0 Unknown Unknown Unknown
libmkl_avx2.so 2AAAB7DA5CA3 mkl_blas_avx2_zdo Unknown Unknown
Thanks,
Ben Comer
Georgia
Can you tell us your compiler and MKL version? can you add
DFLAGS+=-Dzdotc=zdotc_wrapper
to the QE make.inc and recompile both (QE and GIPAW)?
Best wishes,
Davide
On 08/06/2018 03:19 PM, Ben Comer wrote:
Hello,
I've been trying to do g factor calculations in GIPAW working for a
few d
f the crashes, when using
the intel compiler.
Best wishes,
Davide
On 08/08/2018 06:08 PM, Ben Comer wrote:
Davide,
I am using the intel 17.0 compiler with mkl 11.3. Adding the
suggested line to the bottom of my make.inc file did not change the
error unfortunately. I've included a dr
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