ABINIT Discussion Forums

I am very sorry for my late to reply. Yup. thanks again for your guidance. i just confused about energy that i get from my calculation. Now if we use MD calculation (i.e tmoldyn_01.in), we get "-kT*entropy = ..." in output file. with entropy term, but is the "k" term mean boltzma...

Ok thanks for your guidance.
About energy that we get after calculation of solid crystal ("Etotal"), what is it mean? is a lattice energy/cohesive energy/...? and how if we want to know i.e gibbs free energy, enthalpy?

Again thanks for your guidance.

Regard
Arsyik.

Dear Igor

Thanks for your reply
Do i have to make calculation with molecular dynamic type (with ionmov for MD) or just normal calculation.

Thanks a lot.

arsyik

Dear all
I apologize if my question has been discussed.
I want to perform calculations on crystals where one of the atom/molecule in it move in one direction and get the energy value of any change in his position?
How to do this?

Thanks a lot
Regard

Arsyik

Hi all,
thanks for elena for the suggestion, now ionmov is working normal after i change "ntime", but how many "ntime" that we need to get convergence system, or if system has reach convergence and calculation will stop before get maximum value of "ntime"?

Thanks
Arsyik

Hi Elena,
Thanks for your suggestion, i will try to change "ntime" variable, and please let me know if any more suggestion.

Arsyik

Dear all. i want to calculate my input file, but my output of atoms coordinate have not change, just same like input coordinate, please anyone can tell me, any mistake with my input keyword?. Thanks in advance This MyTest.in file. # ======================================= # Input for Calculation of ...

Thanks for your reply now i'm doing this ./configure --with-linalg-flavor=netlib --enable-mpi FC=mpif90 --with-mpi-prefix=/usr/lib/mpi/gcc/openmpi make mj4 sudo make mj4 install then i tried to running abinit with mpirun with this command mpirun -n 2 /usr/local/bin/abinit < tparal_1.files >&log ...

This my configure log file.

Hi, Thanks for your reply i'm using abinit 6.12.3 and openmpi 1.6.2 now i configure with this command ./configure --enable-mpi FC=mpif90 --with-mpi-prefix="/usr/lib/mpi/gcc/bin" --with-linalg-libs="-llapack -lblas" and give this report ============================================...

Hello Dear, Please help me, "OS OpenSUSE 11.4 32bit in Computer Pentium Dual Core" i use openmpi 1.6.2, extract and configure at /home/usrname/openmpi Setting LD_LIBRARY_PATH="/openmpi/lib/" in .bashrc file and configure abinit with this command ./configure --enable-mpi --with-mp...

I'm sorry, t think my problem is solved, after type sudo make install , and it's successed.
now i can run well.

Thanks for your reply, Ok. now i'm using another version but still opensuse, and follow command ../configure make make install after long time waiting while install and appear this error. make[3]: Entering directory `/home/arsyik/abinit/build/src/95_drive' make[3]: Nothing to be done for `install-ex...

Dear all i have tried abinit in windows version, it's works fine. now i want try in linux version (opensuse11.3) after make tmp folder and type ../configure i got this error arsyik@linux-cybg:~/abinit/tmp-build> ../configure ===========================================================================...