Dear Prof. Gavin Abo,
I am very much grateful to you for your elaborate explanation of installing
ifort variables. I did find /opt -name "libimf*" and it gave find:
`/opt/test': Permission denied
find: `/opt/intel/ism/lib': Permission denied So I tried to search the
libimf.a manually (Before I use
The libimf.a & libimf.so will not be were you installed WIEN2k. Those
two files should be were the Intel Fortran compiler was installed,
because they should come with the ifort program.
If ifort was already installed by the manager(s) of your cluster (i.e.,
administrators, help desk team, or
Dear Prof. Gavin Abo,
thanks for your quick reply. I searched for libimf.a & libimf.so in the
remote cluster where I was installed wine2k. But I could not found them. I
already wrote the "source /path to compilevars.sh intel64" in .bashrc of my
directory/user account. Now, I want to install myself
I believe the __libm_sse2_sincos symbol is defined in the files called
libimf.a or libimf.so. If the Intel Fortran compiler is installed in
the default location, then both of those files are usually in the
/opt/intel/lib/intel64 directory on a 64 bit system. Do those two files
exist on your sy
Thank you so much M.Abo,
I replaced ilp64 by lp64 and I also typed the command "ulimit-s unlimited" in
the terminal as shown in [1]. Now it is working perfectly.
Best Regards,
Hamdy
Le mardi 30 janvier 2018 à 04:31:12 UTC+1, Gavin Abo
a écrit :
What Intel Fortran version did you use
What Intel Fortran version did you use to compile WIEN2k (e.g., terminal
command: ifort -v)? What serial compiler settings did you use to build
dstart in single mode (e.g., terminal command: cat
$WIENROOT/WIEN2k_OPTIONS)?
There is a higher chance that the error is caused by a broken version o
Seems a bit odd. Usually, if you see that error, it first occurs
earlier during initialization (i.e., dstart in init_lapw) or during a
lapw step during the scf calculation [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04721.html
].
It depends a bit on how you configure an
Your RMT values are far too small. This is a completely wrong structure.
a) It is not Mo2C, but your stoichiometry is 3:1 !
b) Mo-Mo distances should be such that RMTs of at least 1.6-2.0 are
possible.
On 09/01/2016 07:54 AM, Shakeel Khandy wrote:
Dear Sir, The structure File of Mo2C is
Dear Sir, The structure File of Mo2C is mentioned below
Title
H LATTICE,NONEQUIV.ATOMS: 2
194_P63/mmc
MODE OF CALC=RELA
unit=ang
5.692500 5.692500 8.960102 90.00
90.00120.00
ATOM -1: X=0.3000 Y=0.6000 Z=0.2500
MULT= 6 ISPLIT= 8
-1: X=0.7000
Hi
Check the struct file, it's likely to be wrong.
On Wed, Aug 31, 2016 at 1:43 PM, Lyudmila Dobysheva wrote:
> 31.08.2016 10:24, Shakeel Khandy wrote:
>
>> While initilizing Mo2C structure in 194 spacegroup, i got the following
>> error
>> At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp
31.08.2016 10:24, Shakeel Khandy wrote:
While initilizing Mo2C structure in 194 spacegroup, i got the following
error
At line 132 of file init.F (unit = 81, file = 'Mo2C.rsp')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
> When i checked the case.ino, it was empty
I ran "x nn" on the supercell1 file that you sent in WIEN2k 14.2 and it
fails:
username@computername:~/Desktop/KTiOPO4$ ls
supercell1
username@computername:~/Desktop/KTiOPO4$ mv supercell1 KTiOPO4.struct
username@computername:~/Desktop/KTiOPO4$ x nn
specify nn-bondlength factor: (usually=2) [an
That can happen if you did not run "x lstart" or there can be an earlier
problem (typically, from an improper case.inst or case.struct) such that
the running of "x lstart" is unsuccessful
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07603.html].
On 6/1/2014 6:54 PM, Farsha
It cannot by "YGd", since it has 12 Gd atoms and 20 Y !!
I'm pretty sure you neglected previous recommendations by sgroup
(or error messages by symmetry).
You cannot have a position which is 20 fold. This does not exist in nature.
Is this not an FCC cell ???
You have to follow the suggestions o
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