-lxc and -lxcf03 tells the compiler's linker to use the LIBXC library
files named libxc.a and libxcf03.a, respectively.
As the error message says, it cannot find the libxc.a and libxcf03.a files.
The path to the files set in LIBXC-LIBS of siteconfig might incorrect,
or your installation of
Compile time errors (if any) were:
SRC_lapw0/compile.msg:collect2: error: ld returned 1 exit status
SRC_lapw0/compile.msg:make[1]: *** [lapw0] Error 1
SRC_lapw0/compile.msg:make: *** [seq] Error 2
.
.
.
.
and compile.msg error is-
/usr/bin/ld: cannot find -lxcf03
/usr/bin/ld: cannot find -lxc
Probably in one space group certain atom positions can change, whereas they
cannot in the other. I suggest that you use Xcrygen or similar to look at
the positions, and also "x nn" and the BVS (if it is a compound) for both
the initial and final struct.
Without knowing more details I suspect that
I also calculated the full relaxation for another structure .
For the space group #167, the energy difference is huge.
But for the space group #194, the difference is smaller than #167's one.
Two structure have same the number of atoms; 28 atoms in the structure file.
I don't understand this
I changed the version to include a pre-converged MSR1
A fresh pair of eyes would be useful. The minimum is somewhere in the range
for atom 7 z 0.2610-0.2616, but it is very ill-conditioned and noisy. Why
is unclear.
On Thu, Aug 9, 2018 at 7:11 AM, Laurence Marks
wrote:
> Test case is not a
Dear Tran,
Thanks for your reply.
There are 28 atoms in my system.
As you said, I agree that the large energy is reasonable for this reason.
Thank you very much again.
Myung-Chul.
>Hi,
>It depends on the size of your system. For a small unit cell, 1 eV could
>be large, but maybe not for
Test case is not a simple question, as the Kahan summations in charge.f are
used in lapw0/1/2 mixer and a few other places. I have noticed minor
changes in energies (1E-5 Ryd) with preventing ifort from optimizing
charge.f. However, this is very tricky as ifort does 80 bit operations and
only
Dear Dr. Tran,
Maybe you are talking about this criterion in reference to energy/atom.
is it?
regards
Bhamu
On Thu, Aug 9, 2018 at 3:28 PM, wrote:
> Hi,
>
> It depends on the size of your system. For a small unit cell, 1 eV could
> be large, but maybe not for one with many atoms. The
Hi,
It depends on the size of your system. For a small unit cell, 1 eV could
be large, but maybe not for one with many atoms. The larger is the
number of atoms with relaxed atomic position, the larger is the change
in the total energy.
FT
On Thursday 2018-08-09 09:25, Aaron Jung wrote:
Date:
I can look at the gfortran, what is your testcase?
I tried to take a quick look with the full mixer using one random TiO2
case. I put a breakpoint after some random Kahan sum (specifically this
was at charge.f:150 in Wien2k 18.2) and I looked for the differences
between O0 and O2. I was actually
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