Dear Sanjeev:
> In my guess, the converging mostly depends on choosing pseudopotential,
I changes the pseudopotential from "C.pw-mt_fhi.UPF" to
"C.pz-hgh.UPF" and get the expected "Raman activity" for different ecutwfc.
Thank you very much :)
The following is my results.
Using "C.pw-mt_fhi.UPF" :
ecutwfc(Ry) Freq(cm-1) Raman activity(A^4/amu)
65 1330.65 68.9754
100 1330.23 68.9674
110 1330.50 3066.0811
120 1330.48 15.1570
130 1330.47 68.9545
140 1330.48 68.9536
150 1330.48 68.9541
Using "C.pz-hgh.UPF" :
ecutwfc(Ry) Freq(cm-1) Raman activity(A^4/amu)
70 1330.78 69.6225
90 1341.85 70.0144
100 1333.32 70.1650
110 1337.38 87.7369
120 1339.90 69.9051
130 1339.60 69.9249
140 1338.35 69.9469
150 1337.71 69.9402
On Thu, May 30, 2013 at 12:43 AM, Sanjeev Gupta
<physics.skgupta at gmail.com>wrote:
> Dear Wang
>
> In my guess, the converging mostly depends on choosing pseudopotential, so
> may be it is the problem, that you are not getting converge Raman activity.
> Otherhand, can you check your structure as well as, but i am not sure.
>
> Best
> Sanjeev
>
>
> On Wed, May 29, 2013 at 5:22 AM, xirainbow <nkxirainbow at gmail.com> wrote:
>
>> Dear all:
>> I calculated the "Raman activity" of diamond(Carbon) using
>> QE-5.0.
>> The "Raman activity" changes too much with ecutwfc.
>> Could you give me some help?
>>
>> Calculational results of "Raman activity variation with ecutwfc"
>> ("14*14*14 kmesh).
>> ecutwfc(Ry) Freq(cm-1) Raman activity(A^4/amu)
>> 65 1330.23 68.9754
>> 100 1330.65 68.9674
>> 110 1330.50 3066.0811
>> 120 1330.48 15.1570
>> 130 1330.47 68.9545
>>
>> The following is input of pw.x and ph.x:
>> INPUT of SCF:
>> &control
>> calculation='scf',
>> disk_io='low',
>> restart_mode='from_scratch',
>> prefix='diamond.$i'
>> pseudo_dir = '/home/lykong/hwang/espresso-5.0/pseudo',
>> outdir='/home/lykong/hwang/tmp'
>> /
>> &system
>> ibrav = 0, celldm(1) = 1.88972687777436, nat= 2, ntyp= 1,
>> ecutwfc = $i
>> /
>> &electrons
>> mixing_beta = 0.7
>> conv_thr = 1.0d-8
>> /
>> ATOMIC_SPECIES
>> C 12.01 C.pw-mt_fhi.UPF
>> ATOMIC_POSITIONS {crystal}
>> C 0.000000000 0.000000000 0.00000000
>> C 0.250000000 0.250000000 0.25000000
>> CELL_PARAMETERS
>> 1.758613117 1.758613117 0.000000000
>> 1.758613117 0.000000000 1.758613117
>> 0.000000000 1.758613117 1.758613117
>>
>>
>> INPUT of PHONON:
>> phonons of diamond at Gamma
>> &inputph
>> tr2_ph=1.0d-14,
>> alpha_mix=0.7
>> prefix='diamond.$i'
>> epsil=.true.,
>> lraman=.true.,
>> amass(1)=12.01,
>> outdir='/home/lykong/hwang/tmp'
>> fildyn='diamond.$i.dynG',
>> reduce_io=.TRUE.
>> /
>> 0.0 0.0 0.0
>>
>>
>>
>> --
>> ____________________________________
>> Hui Wang
>> School of physics, Fudan University, Shanghai, China
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> With Best Regards,
>
> ------------------------------------
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University
> 1400 Townsend Drive, Houghton
> MI 49931, USA
> ------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20130530/01c83ca1/attachment.html
