[Pw_forum] problem with DFT+U

[Federico Iori]

Hi. 
If it succeed for the smaller system, I would guess it is a memory problem maybe. 
For a vc-relax of the conventional larger cell, do you really need so many kpt? 

	
Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


----- Mensaje original -----

De: "Hongsheng Liu" <lhs.happy2007 at gmail.com> 
Para: "PWSCF Forum" <pw_forum at pwscf.org> 
Enviados: Miércoles, 8 de Febrero 2017 17:49:26 
Asunto: [Pw_forum] problem with DFT+U 

Dear all, 
I'm trying to do a geometry optimization for bulk magnetite with PBE+U. The job succeeded with primitive cell (including 14 atoms), but failed with conventional cell (including 56 atoms). The error message is shown below, 
'Fatal error in PMPI_Bcast: Other MPI error, error stack: 
PMPI_Bcast(2434)........: MPI_Bcast(buf=0x998c5a0, count=3366, MPI_DOUBLE_PRECISION, root=4, comm=0x84000002) failed 
MPIR_Bcast_impl(1807)...: 
MPIR_Bcast(1835)........:' 

Similar question was asked before on pw_forum, but it seems no solution till now. 
My input is listed below, 
&CONTROL 
calculation = "vc-relax", 
...... 
/ 
&SYSTEM 
ibrav = 1 
A = 8.522631 
nat = 56, 
ntyp = 3, 
ecutwfc = 42.0, 
ecutrho = 340.0, 
nspin = 2, 
starting_magnetization(1) = 0, 
starting_magnetization(2) = -0.25, 
starting_magnetization(3) = 0.25, 
occupations = 'smearing', 
smearing = 'gaussian', 
degauss = 0.0008, 
lda_plus_u = .TRUE. 
lda_plus_u_kind = 0 
Hubbard_U(1) = 0, 
Hubbard_U(2) = 3, 
Hubbard_U(3) = 3, 
/ 
......... 
/ 
&CELL 
cell_dofree = 'volume' 
/ 
...... 
K_POINTS automatic 
6 6 6 0 0 0 

I appreciate any help! 

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