ABINIT Discussion Forums

hello everybody,
I'm new in abinit, and I have a problem for which kind of pseudopotential can I use in this case for liH and HCl... can somebody help me please thanks and best regard

hello again sir I follow your advices and I have corrected my input file, but it does not work. can I have some help from you, sir, this is my new file #-_-_-_-_-__- o atom in a big box-_-_-_-_-_-_-_-_-_-_- nsppol 2 occopt 2 nband 1 1 occ 5.0 3.0 spinat 0.0 0.0 1.0 #Definition of the unit cell acell...

yes i did sir thats my Input file for singl oxygen atom: #-_-_-_-_-_-_-_ oxygen atom -_-_-_-_-_-_-_-_-_ diemac 1.5d0 diemix 0.5d0 ecut 20 iscf 2 ixc 10 kptopt 0 kpt 0 0 0 natom 1 nkpt 1 nline 4 nstep 20 nsym 1 ntypat 1 prtvol 10 rprim 1 0 0 0 1 0 0 0 1 symrel 1 0 0 0 1 0 0 0 1 tnons 24*0 toldfe 1.0d...

thank you sir for your advices .it really helps me

hello,
object:pseudopotential for oxygen atom
im a new user of ABINIT and i have difficult in what kind of pseudopotential can i choice to solve the problem .so can you help me please.
think you
best regard

hello evrybody,
im a new user of ABINIT,and i have some problems in input file of oxygene atom,and i find some variables mysteries,so can you help me please??
think you,
best regard