Hello users,
I am trying to calculate Fe cohesive energy. For that,I am trying to calculate single Fe atom energy. But though my input file seems correct,the energy doesn't converge. Could any of you please help me??? Thank you in advance :)
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
please show us your input, so we can tell if it is correct or not.
In general, I find it difficult to obtain single-atom energies with the default basis set for the species. I'm usually happier with LAPW, which used to require some tuning of the species files.
Markus
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Hello users,
I am trying to calculate Fe cohesive energy. For that,I am trying to calculate single Fe atom energy. But though my input file seems correct,the energy doesn't converge. Could any of you please help me??? Thank you in advance :)
Dear Praveen,
please show us your input, so we can tell if it is correct or not.
In general, I find it difficult to obtain single-atom energies with the default basis set for the species. I'm usually happier with LAPW, which used to require some tuning of the species files.
Markus
Hello Markus,
Thank you for your response, Here are my input files for non-magnetic and magnetic Fe aroms.
!Non-magnetic: Fe*****
tasks
0
! Adaptive linear mixing of the potential
mixtype
1
! PBE
xctype
20
sppath
'/home/elk-2.2.5/species/'
avec
18.89725989 0.000000000 0.000000000
0.000000000 18.89725989 0.000000000
0.000000000 0.000000000 18.89725989
scale
1
autolinengy
.true.
beta0
0.001
betamax
0.3
atoms
1 : nspecies
'Fe.in' : spfname
1 : natoms; atposl, bfcmt below
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00000000
ngridk
3 3 3
autokpt
.false.
maxscl
100000
gmaxvr
14
vkloff
0.5 0.5 0.5
latvopt
1
spinpol
.true.
! empty states
nempty
10
! convergence KS Potential
epspot
0.1e-5
!force calculation
tforce
.true.
and for Fe atom with non-zero magnetic moment the inputfile is as follows:
!magnetic: Fe*****
tasks
0
! Adaptive linear mixing of the potential
mixtype
1
! PBE run first
xctype
20
sppath
'/home/elk-2.2.5/species/'
avec
18.89725989 0.000000000 0.000000000
0.000000000 18.89725989 0.000000000
0.000000000 0.000000000 18.89725989
scale
1
autolinengy
.true.
beta0
0.001
betamax
0.3
atoms
1 : nspecies
'Fe.in' : spfname
1 : natoms; atposl, bfcmt below
0.50000000 0.50000000 0.50000000 0.00000000 0.00000000 0.00100000
ngridk
3 3 3
autokpt
.false.
maxscl
100000
gmaxvr
14
vkloff
0.5 0.5 0.5
latvopt
1
spinpol
.true.
! empty states
nempty
10
! convergence KS Potential
epspot
0.1e-5
!force calculation
tforce
.true.