Refer to [1,2], you may need to install the operating system's
ssh-askpass package or setup passwordless login with ssh-keygen [3] and
ssh-copy-id [4].
[1]
https://stackoverflow.com/questions/10050556/setting-up-ssh-for-jenkins-to-use-at-runtime
[2]
Thank you, Sir, for the help!
I'm still having some doubts.
For studying the structural phase transition at T=0K, I've plotted enthalpy
against pressure and got the transition pressure (T_p) from Gibbs2 data
which is similar to the one mentioned in the attached paper.
Gibbs2 under QHA
compiled fftw with intel mpi and successfully compiled without any error.
After running a job in parallel scf GOT THE FOLLOWING ERROR
grep: *scf1*: No such file or directory
cp: cannot stat '.in.tmp': No such file or directory
FERMI - Error
grep: *scf1*: No such file or directory
InBi.scf1_1: No
As mentioned in a previous post [1], it looks like ompi_mpi in the error
messages indicate that your fftw3 was compiled with Open MPI instead of
Intel MPI.
If you have both Open MPI and Intel MPI on your system, you have to take
care of the double ii's.
Perhaps, you used mpicc for Open MPI
/home/dps/fftw3/lib/libfftw3_mpi.a(api.o): In function `bogosity_hook':
api.c:(.text+0x20): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x44): undefined reference to `ompi_mpi_comm_null'
api.c:(.text+0x73): undefined reference to `ompi_mpi_comm_null'
Finite temperature requires the entropy. So you would not compare
enthalpies, but free energies.
The main contribution to the entropy comes from the phonons. Thus you
must calculate the phonons and from the corresponding phonon-DOS you can
get the "-TS" contribution to the free energy.
Look inside those compile.msg files as they likely contain messages
showing why they failed to compile.
On 5/28/2019 11:46 AM, Indranil mal wrote:
Thank you for kind response
After following all the instructions given by you I have installed
WIEN2k with Intel parallel compiler. After
See the WIEN2k userguide at pages 177, 178 ...
One can constrain individual positions incase.inMor define linear
constrains for several po-sitions usingcase.constraint(thanks to
B.Yanchitsky (Kiev, y...@imag.kiev.ua); for detailssee comments in
the SRCtemplates/template.constraint
For a metal, certainly only EF from the scf calculation is ok.
For an insulator/semiconductor, we give EF at the valence band maximum.
This could be at Gamma, or at some other k-point in the BZ.
If the VBM is at Gamma and you use a shifted k-mesh, you do not have
Gamma in your scf-mesh and
Hi all users..I am in need of some papers regarding explanation of charge
density using wein2k in pdf form. Regards
null___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST
10 matches
Mail list logo
