Hello,
i am going to calculate magnetic tolal energy. i have studied tutirial-spin and i wrote my job but when i run my job i have an error.would you please look at my input file and guide me what i have done wrong?
my input file:
ndtset 3
prtkpt 1
getden -1
iscf1 17
iscf2 -2
iscf3 -2
ngkpt1 6 6 6
ngkpt2 3 3 2
ngkpt3 3 3 2
prtdos1 1
prtdos2 3
prtdos3 3
natsph2 2
natsph3 2
iatsph2 1 1
iatsph3 1 1
ratsph2 2*2.3
ratsph3 2*2.3
prtden 1
spinat 0.0 0.0 1.0
0.0 0.0 -1.0
6*0.0
18*0.0
tolwfr 1.0d-7
acell 3*4.80 angstrom
angdeg 60.180 60.180 60.180
spgroup 161
spgaxor 2
ecut 25
pawecutdg 40
pawovlp -1.5
natom 10
natrd 3
nband 90
nshiftk 1
shiftk 0.5 0.5 0.5
nsppol 2
nstep 100
ntypat 3
occopt 3
tsmear 0.01
typat 1 1 2 2 3 3 3 3 3 3
xred 0.000000000 0.000000000 0.000000000
0.231000006 0.231000006 0.231000006
0.398999989 0.541000009 0.945999980
znucl 26 22 8
usepawu 1
lpawu 2 -1 -1
upawu 4.0 0.0 0.0 ev
jpawu 1.0 0.0 0.0 ev
My ERROR:
inread : ERROR -
Attempted to read ndig= 7 floating point digits,
from string(1:ndig) RATSPH3, to initialize a floating variable.
inarray :
An error occurred reading data for keyword " RATSPH2",
looking for 3 array elements.
inarray : ERROR -
There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !
Thank you for your kindness.
Best regards.
Mina.
magnetic total energy?
Moderator: bguster