[Pw_forum] (no subject)
saswata halder
sanky.h at gmail.com
Tue May 12 12:29:23 CEST 2015
Dear All,
I am a beginner in quantum espresso. I am trying to perform phonon
calculation for SrTiO3. I am able to perform the calculations but I am
not able to reproduce the results for SrTiO3 which are already
published in PHYSICAL REVIEW B 83, 134108 (2011).
http://journals.aps.org/prb/pdf/10.1103/PhysRevB.83.134108
The input file for relax is given below.
&CONTROL
calculation='relax',
restart_mode='restart',
prefix='ST'
pseudo_dir = '/home/quantum/quantum/potentials/',
outdir='./'
tstress=.true.
tprnfor=.true.
wf_collect=.true.
nstep=1000
etot_conv_thr=1.0D-8
forc_conv_thr=1.0D-6
disk_io='high'
/
&SYSTEM
ibrav = 1, celldm(1) =7.38, nat = 5, ntyp= 3,
ecutwfc = 40.0, ecutrho=600, occupations='fixed',
smearing='gaussian', degauss=0.01
/
&ELECTRONS
diagonalization='cg',
mixing_mode='plain',
mixing_beta = 0.7D0
conv_thr = 1.0D-9
electron_maxstep=1000
/
&ions
/
ATOMIC_SPECIES
Sr 87.620 Sr.pbe-mt_fhi.UPF
Ti 47.867 Ti.pbe-mt_fhi.UPF
O 15.999 O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Sr 0.00 0.00 0.00 0 0 0
Ti 0.50 0.50 0.50 0 0 0
O 0.50 0.50 0.00 0 0 0
O 0.00 0.50 0.50 0 0 0
O 0.50 0.00 0.50 0 0 0
K_POINTS automatic
6 6 6 0 0 0
The input file for phonon is given below:
phonons of ST at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='ST',
epsil=.true.,
amass(1)=87.620,
amass(2)=47.867,
amass(3)=15.999,
outdir='./'
fildyn='ST.dynG',
/
0.0 0.0 0.0
The frequencies obtained are given below:
omega( 1 - 3) = 35.5 [cm-1] --> T_1u G_15 G_4- I
omega( 4 - 6) = 151.8 [cm-1] --> T_1u G_15 G_4- I
omega( 7 - 9) = 187.0 [cm-1] --> T_1u G_15 G_4- I
omega( 10 - 12) = 213.6 [cm-1] --> T_2u G_25 G_5-
omega( 13 - 15) = 600.7 [cm-1] --> T_1u G_15 G_4- I
I also carried out phonon calculations using the volume cell
relaxation. the input files for both vc-relax and phonon are:
&CONTROL
calculation='vc-relax',
restart_mode='restart',
prefix='ST'
pseudo_dir = '/home/quantum/quantum/potentials/',
outdir='./'
tstress=.true.
tprnfor=.true.
verbosity='high'
wf_collect=.true.
nstep=1000
etot_conv_thr=1.0D-8
forc_conv_thr=1.0D-6
disk_io='high'
/
&SYSTEM
ibrav = 1, celldm(1) =7.38, nat = 5, ntyp= 3,
ecutwfc = 40.0, ecutrho=500, occupations='fixed',
smearing='gaussian', degauss=0.01
/
&ELECTRONS
diagonalization='cg',
mixing_mode='plain',
mixing_beta = 0.7D0
conv_thr = 1.0D-9
electron_maxstep=1000
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs',
press=2.0,
press_conv_thr=0.5,
/
ATOMIC_SPECIES
Sr 87.620 Sr.pbe-mt_fhi.UPF
Ti 47.867 Ti.pbe-mt_fhi.UPF
O 15.999 O.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Sr 0.00 0.00 0.00 0 0 0
Ti 0.50 0.50 0.50 0 0 0
O 0.50 0.50 0.00 0 0 0
O 0.00 0.50 0.50 0 0 0
O 0.50 0.00 0.50 0 0 0
K_POINTS automatic
6 6 6 1 1 1
phonons of ST at Gamma by anup
&inputph
tr2_ph=1.0d-14,
prefix='ST',
epsil=.true.,
amass(1)=87.620,
amass(2)=47.867,
amass(3)=15.999,
outdir='./'
fildyn='ST.dynG',
/
0.0 0.0 0.0
the output for phonon frequencies as obtained is given below:
omega( 1 - 3) = -628.3 [cm-1] --> T_2u G_25 G_5-
omega( 4 - 6) = -615.5 [cm-1] --> T_1u G_15 G_4- I
omega( 7 - 9) = -375.6 [cm-1] --> T_1u G_15 G_4- I
omega( 10 - 12) = 190.2 [cm-1] --> T_1u G_15 G_4- I
omega( 13 - 15) = 811.8 [cm-1] --> T_1u G_15 G_4- I
I have carried out both the relax and volume cell relaxations and have
obtained two different results in the phonon mode calculations. Both
the results are not matching with reported results for SrTiO3.
Could you please suggest as to which of the methods is applicable to
SrTiO3 system so as to provide me with more accurate results.
Thanking you,
With Regards.
Saswata Halder.
On Mon, May 11, 2015 at 2:36 PM, saswata halder <sanky.h at gmail.com> wrote:
> Thank you sir,
>
> I'll try and do it as soon as possible
>
> On Mon, May 11, 2015 at 2:31 PM, George Amolo <georgeamolo862 at gmail.com> wrote:
>> Hello Saswata,
>>
>> Good day. It will be nice if you attach the input script so that members of
>> the forum can help you.
>>
>> george
>> University of Eldoret, Kenya
>>
>> On Mon, May 11, 2015 at 11:39 AM, saswata halder <sanky.h at gmail.com> wrote:
>>>
>>> Dear Users,
>>>
>>> I am sort of a beginner in quantum espresso and i am working with a
>>> perovskite system. I have tried both scf and relax calculations for
>>> SrTiO3. the forces are shown to be zero. But i am quite unsure about
>>> the value of pressure that is optimum for a relaxed structure.
>>>
>>> I request you to please help me on this matter.
>>> I apologize if my question is ill-framed.
>>>
>>> Thanking you,
>>>
>>> Saswata Halder.
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
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