ABINIT Discussion Forums

Hi thanks for your reply. But it is still confusing, since by mixing 5.11 and 5.10 in Payne's paper I will get Zeta_prime_i= =- ( H.Psi_i - <Psi_i| H.Psi_i>. Psi_i ) actually the lambda_i^m in Eq. 5.11 comes from the Lagrange multiplier due to the <psi_i|psi_i> = 1 constraint. yes, I am also surpris...

Hi there, I have a question about the code in cgwf.F90 file. to compute the steepest decent direction, why the code does not use the vresid, but use the ghc which is <C|H|C> (right?). This seems to be inconsistent with the Eq 5.10 in M.C. Payen's paper titled "iterative minimization technique f...

Thank you for your reply! I am doing parallel over fft meshes to reduce the memory. Sometimes I found that doing parallel over FFT makes the code faster than doing parallel over the kpoint and spin. This is contradictory to the tutorial, but might be due to the the fact that my system is pretty larg...

Hi there, Just curious, is there any plan to implement the RMM-DIIS in ABINIT? This is faster than the current iterative CG method by avoiding doing many steps of orthogonalization between bands, and should be more suitable for molecule dynamic and ion relaxation when the eigenvalues from previous i...

Hi there, I am running ABINIT with 72 carbon atoms with PAW, the cell is defined as: #============ below are in terms of Angstrom ============ acell 6.0 6.0 1.0 angstrom rprim 1.22800000 -2.12695839 0.0 1.22800000 2.12695839 0.0 0.0 0.0 10.0 for the parallelization part, the input is as: chkprim 0 #...

Hi Alain,

this is what I did for the configure

./configure FC=mpif90 CC=mpicc --enable-mpi-io --enable-mpi

it is on Intel Nehalem with OpenMPI.

chen

Dear there, I tried to generate a PAW datasets with the atompaw code for potassium with the configuration of only the 4s electron (no 3p 3s electrons). In norm-conserving psp, it is possible to add the nonlinear core-correction, is there any way to do this in PAW. Because I found my 4s-only K-PAW gi...

The code crashes in the first iteration, no problem with ABINIT 6.0.3 here is the messages from the crash ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 **** In vtorho for isppol= 1 starting lobpcg, with nblockbd,mpi_enreg%nproc_band 22 2 forrtl: severe (174): SI...

Hi there, I am using ifort9, here is the info: which mpif90 ===> /usr/local/openmpi/1.3.3/intel101/x86_64/bin/mpif90 the code has been tested to get the same coatofin and fintocoa arrays and the final energies are the same as the original code. The original code will be slow, since the inner loops (...

thanks for the prompt reply, and here is the attachment. please let me know how do you think. I tried many times, however cannot attach the file, the error message is "The extension F90 is not allowed." so weired .... I have re-posted the full indgrdi() code. chen huang !{\src2tex{textfont...

Hi there, the subroutine indgrid() under 66_paw is very slow, it seems that the loops are wasted since every time the fine grid will loop from q_max to 0 and then from -q_max to 0. Therefore the computational cost is N_fine*N_coarse. Is there any plan to make it faster? here I just tested this modif...

Hi Matthieu, Thanks for your detailed reply. I understand your point. I find that the size of (l,m) set for l=0...L and m=-l....+l is indeed to be (l_max)**2. The lm_size in ABINIT is set to l_size**2, and l_size is defined to be the "Maximum value of l+1 leading to non zero Gaunt coeffs'. Do y...

Hi there, I am a graduate student, and currently working with the ABINIT 6 code. Everything looks very clear to me (what a great code!), however I have been puzzled for a while that why the internal variable (for PAW only) lm_size is set to be (2*lmax-1)**2. Since I think lm_size is just the size of...