[Pw_forum] calculating cohesive energy

[ambavale sagar]

Hi,
One more thing,
use ecutrho= ecutwfc*(8or10) for ultrsoft pseudopotentials.


Regards
S.K. Ambavale
Phd student
M.S. Uni. of Baroda
India
> *input file for finding the total energy of an isolated atom*
>
> &control
> calculation = 'scf',
> restart_mode='from_scratch',
> outdir='/home/sai/temp',
> prefix='vanadium'
> pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',
> tstress = .TRUE.,
> tprnfor = .TRUE.,
> /
> &system
> ibrav=1
> celldm(1)=30,
> nat=1,
> ntyp=1
> ecutwfc=25,
> ecutrho=100,
> occupations='smearing',
> smearing='mv',
> degauss=0.010000
> /
> &electrons
> conv_thr=1.D-8,
> diagonalization='david',
>   mixing_mode='plain',
> mixing_beta= 0.3
> /
> ATOMIC_SPECIES
> V  50.9415  V.pbe-n-van.UPF
> ATOMIC_POSITIONS (crystal)
> V       0.00000000      0.00000000      0.00000000
> K_POINTS {automatic}
> 1 1 1 0 0 0
>
> *input file for finding the total energy of the atom in the crystal*
>
> &control
> calculation = 'scf',
> restart_mode='from_scratch',
> outdir='/home/sai/temp',
> prefix='vanadium'
> pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',
> tstress = .TRUE.,
> tprnfor = .TRUE.,
> /
> &system
> ibrav=3
> celldm(1)=5.654,
> nat=1,
> ntyp=1
> ecutwfc=25,
> ecutrho=100,
> occupations='smearing',
> smearing='mv',
> degauss=0.010000
> /
> &electrons
> conv_thr=1.D-8,
> diagonalization='david',
> mixing_mode='plain',
> mixing_beta= 0.3
> /
> ATOMIC_SPECIES
> V  50.9415  V.pbe-n-van.UPF
> ATOMIC_POSITIONS (crystal)
> V       0.00000000      0.00000000      0.00000000
> K_POINTS {automatic}
> 8 8 8 0 0 0
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>    ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
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-- 
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.
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