ABINIT Discussion Forums

Thank you sir for the answer. I have successfully configurated abinit, but when I type 'make', i received this message : make[3]: quittant le répertoire « /home/neila/Desktop/neila/abinit-6.6.3/src/52_fft_mpi_noabirule » Making all in 53_abiutil make[3]: entrant dans le répertoire « /home/neila/Desk...

Hi evey body I wan to install the last version of abinit which is v6.6.3 on SUSE 11.1, but I have some problems. When I write ./configure, I received this message : checking whether to build the ATOMPAW fallback... yes checking for a source tarball of BIGDFT... yes configure: WARNING: tarball MD5 ch...

Hi
I have done the test v5/t20 of abinit-5.8.4, and I was surprised at the end that I did not get the projected DOS for each spin direction..why? If I want to find the projected DOS for spin up and spin down what should I do?

Hi every body I want to know why in many band structure graphs or DOS graphs they do not put the exacte value of Fermi energy but they put the origin on it ? Could the Fermi energy of an element change from an occupation scheme to an another or from a calculation framework to another (for exemple : ...

Hello every body I'm working on Fe and FeO using the LDA+U method in a paw framework. My problem is that the Fermi energy that I have obtained in my output is wrong , althought I have read the test t20 of v5 in abinit-5.8.4 that treats this problem in the case of NiO. I have attached my input so tha...

Hi every body
Can you tell me please how could I calculate U and J parameters for different cell parameters in order to use them in LDA+U calculation.
Thank you in advance.

wfeelb.in Thank you for the answer but I have a problem. I first calculated the cell parameter of Fe using the LDA+U method and I found a=5.435 B. Then, Iused this value of a with the initial density matrix that gave me this value to generate the band structure. Unfortunately, the eigen values were...

I want to calculate the electronic band structure of iron using the LDA+U method in a paw framework. Can you tell me please what are the input variables that are specific to the paw framework and that must be added in the two datasets : scf and non scf cycles.
Thank you in advance.

wfe1.in wfe1.in I am studying some transition metal properties with the LDA+U method. I first caculate the cell parameter of Fe(wfe1.in) and find the initial density matrix that gave me the minimal energy, I find acell=5.445 B. Then, Iused this value with that matrix to calculate the magnetic momen...