[Pw_forum] LDA+U
sefa at fen.bilkent.edu.tr
sefa at fen.bilkent.edu.tr
Mon Jan 10 12:11:28 CET 2005
Dear Sir,
I am new user of PWSCF program. I would like to use LDA+U routine for my magnetic system. Initially I wanted to check the program for Fe. I wanted to find U parameter for Fe. First I run program without U. After that I added U parameters in the input file. I prepared input file like that:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/root/NEWPWSCF/examples/example13/results/nickel/IRON' ,
pseudo_dir = '/root/NEWPWSCF/pseudo/' ,
prefix = iron ,
/
&SYSTEM
ibrav = 2,
A = 5.65 ,
B = 5.65 ,
C = 5.65 ,
cosAB = 0 ,
cosAC = 0 ,
cosBC = 0 ,
nat = 2,
ntyp = 2,
ecutwfc = 35 ,
ecutrho = 420 ,
nbnd = 15,
occupations = 'smearing' ,
degauss = 0.005 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(1) = 0.7,
starting_magnetization(2) = 0.7,
lda_plus_u = .true. ,
Hubbard_U(1) = 0.0,
Hubbard_U(2) = 0.0,
Hubbard_alpha(1) = 0.1,
Hubbard_alpha(2) = 0.0,
/
&ELECTRONS
conv_thr = 1.0e-12 ,
startingpot = 'file' ,
startingwfc = 'file' ,
mixing_mode = 'potential' ,
mixing_beta = 0.2 ,
diagonalization = 'david' ,
diago_thr_init = 6.52e-10 ,
/
ATOMIC_SPECIES
Fe1 55.84700 Fe.pz-nd-rrkjus.UPF
Fe2 55.84700 Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Fe1 0.000000000 0.000000000 0.000000000
Fe2 0.500000000 0.500000000 0.500000000
K_POINTS automatic
8 8 8 0 0 0
When I run the program It gave this error message:
---------------------------------------------------------------------
forrtl: severe (24): end-of-file during read, unit 14, file /root/NEWPWSCF/examples/example13/results/nickel/IRON/iron.occup
Image PC Routine Line Source
pw.x 084F40A8 Unknown Unknown Unknown
pw.x 084F390C Unknown Unknown Unknown
pw.x 084D1DDD Unknown Unknown Unknown
pw.x 08496348 Unknown Unknown Unknown
pw.x 084967EB Unknown Unknown Unknown
pw.x 084AF4CE Unknown Unknown Unknown
pw.x 080DD118 Unknown Unknown Unknown
pw.x 080B3DC1 Unknown Unknown Unknown
pw.x 0804B248 Unknown Unknown Unknown
pw.x 420158D4 Unknown Unknown Unknown
pw.x 0804B101 Unknown Unknown Unknown
-------------------------------------------------------------------------------
Can you explain what is the meaning of this error? Where do I made a mistake?
Thank You for Your help
Yours Sincerely,
Sefa Dag
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