Dear all
i am calculating the lattice parameter for antiferromagnetic FeRh, it dosen't
converge.
###############################&control
??? prefix='FeRh_afm',
??? pseudo_dir = '***/',
??? outdir='***/'
?/
?&system
??? ibrav= 0,??? celldm(1) =$alat,
??? nat=4,??? ntyp=3,
??? ecutwfc = 20,
??? occupations='smearing',
??? smearing='mv',
??? degauss=0.02,
??? nspin=2,
??? starting_magnetization(1)= 0.3,
??? starting_magnetization(2)= -0.3,
??? starting_magnetization(3)=? 0.0,
? /
? &electrons
mixing_mode = 'plain' ,
mixing_beta = 0.5,
diagonalization = 'david' ,
conv_thr = 1.0d-7,
electron_maxstep=1000,
?/
CELL_PARAMETERS {cubic}
?? 1.0000?? 0.0000?? 0.0000
?? 0.0000?? 1.0000?? 0.0000
?? 0.0000?? 0.0000?? 1.0000
ATOMIC_SPECIES
?Fe1 55.85??? Fe.pbe-spn-rrkjus.UPF
?Fe2 55.85??? Fe.pbe-spn-rrkjus.UPF
?Rh 102.91??? Rh.pbe-spn-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
?? Fe1????? 0.00000000? 0.00000000? 0.00000000
?? Fe2????? 0.50000000? 0.50000000? 0.50000000
?? Rh?????? 0.25000000? 0.25000000? 0.25000000
?? Rh?????? 0.75000000? 0.75000000? 0.75000000
K_POINTS {automatic}
?? 10 10 10 1 1 1
###############################
see the attached file please.
any suggestion will be appraciated.
--------------------------------
Sakhraoui Taoufik
Ph.D student
Faculty of Sciences of Monastir
Department of Physics
L.M.C.N
Monastir, Tunisia
--------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20121107/24e5a0ea/attachment.html
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ferh_afm.ps
Type: application/postscript
Size: 11927 bytes
Desc: not available
Url :
http://pwscf.org/pipermail/pw_forum/attachments/20121107/24e5a0ea/attachment.ps
