[Pw_forum] "Raman activities" do not converge
'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 > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > 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 -- A non-text attachment was scrubbed... Name: Diamond-Raman-activity.rar Type: application/rar Size: 20376 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130530/c9a81c42/attachment.bin
[Pw_forum] "Raman activities" do not converge
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
1001330.23 68.9674
1101330.50 3066.0811
1201330.48 15.1570
1301330.47 68.9545
1401330.48 68.9536
1501330.48 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
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 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) = 1.8897268436, nat= 2, ntyp= 1,
>> ecutwfc = $i
>> /
>> &electrons
>> mixing_beta = 0.7
>> conv_thr = 1.0d-8
>> /
>> ATOMIC_SPECIES
>> C 12.01 C.pw-mt_fhi.UPF
>> ATOMIC_POSITIONS {crystal}
>> C 0.0 0.0 0.
>> C 0.25000 0.25000 0.2500
>> CELL_PARAMETERS
>>1.758613117 1.758613117 0.0
>>1.758613117 0.0 1.758613117
>>0.0 1.758613117 1.758613117
>>
>>
>> INPUT of PHONON:
>> phonons of diamond at Gamma
>> &inputph
>> tr2_ph=1.0d-14,
>> alpha_mix=0.7
>> prefix='diamond.$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
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[Pw_forum] graphen with adatoms input
On Thu, 2013-05-30 at 16:39 +0200, yelena wrote: > ATOMIC_POSITIONS crystal > C 0.00 0.00 0.00 > C 0.33 -0.3 0.00 > Li 0.66 0.33 0.00 all these atoms are in the same plane (xy). Is this what you want? P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] phonon calculation with no convergence
It is common problem, please try to look FAQ from the website. Further, one possible help to use alpha_mix and nmix_ph, may solve your problem. Bests S On Thu, May 30, 2013 at 6:45 PM, wrote: > Dear all, > I am doing phonon calculation. > and it ends with error "No convergence has been achieved " > > " End of self-consistent calculation > > No convergence has been achieved > " > > How can I solve it? Any suggestion will be apprecieted. > > ___ > 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130530/051dcafa/attachment.html
[Pw_forum] "Raman activities" do not converge
On 05/30/2013 05:29 PM, xirainbow wrote: > I changes the pseudopotential from "C.pw-mt_fhi.UPF" to > "C.pz-hgh.UPF" and get the expected "Raman activity" for different > ecutwfc. However, the results of "ecutwfc=110" are still higher than > others. > Compare the output of pw.x at different cutoffs to be sure, my bet is that at that specific value of ecutwfc some symmetry operations are incompatibles with the FFT grid. It can make convergence harder. In general, I found that when you have problems converging response (phonon, epsilon, raman...) calculations it's better to use a much stricter conv_thr (i.e. 1.d-12). Sometimes I even reduce the hard-coded threshold (ethr) in PHonon/PH/set_defaults_pw.f90 bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] graphen with adatoms input
I tried to make input for graphene with adatoms in two ways, but
everytime when i open it in crysden to check if it looks ok and I got
this image (in attachment).
Here are inputs:
&CONTROL
prefix='gradat',
calculation='scf',
restart_mode='from_scratch',
outdir = '/home/ipb167/Desktop/espresso/gradat' ,
pseudo_dir = '/home/ipb167/Desktop/espresso/pseudo' ,
/
&SYSTEM
ibrav= 0, celldm(1) = 4.66, nat=3, ntyp= 2,
ecutwfc = 65.D0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01,
/
&ELECTRONS
conv_thr=1.D-12,
diagonalization='david',
mixing_mode='plain'
/
ATOMIC_SPECIES {alat}
C 12.0107 C.pz-vbc.UPF
Li 6.941Li.pz-n-vbc.UPF
CELL_PARAMETERS (alat=4.6600){hexagonal}
0.84012 0.0 0.0
-0.42006 0.866011558 0.0
0.0 0.0 12.188495864
ATOMIC_POSITIONS crystal
C 0.00 0.00 0.00
C 0.33 -0.3 0.00
Li 0.66 0.33 0.00
K_POINTS automatic
32 32 1 0 0 0
And other:
&CONTROL
prefix='gradat',
calculation='scf',
restart_mode='from_scratch',
outdir = '/home/ipb167/Desktop/espresso/gradat' ,
pseudo_dir = '/home/ipb167/Desktop/espresso/pseudo' ,
/
&SYSTEM
ibrav= 4, celldm(1) = 4.66, celldm(3)= 6.0, nat=3, ntyp= 2,
ecutwfc = 65.D0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.01,
/
&ELECTRONS
conv_thr=1.D-12,
diagonalization='david',
mixing_mode='plain'
/
ATOMIC_SPECIES
C 12.0107 C.pz-vbc.UPF
Li 6.941Li.pz-n-vbc.UPF
ATOMIC_POSITIONS crystal
C 0.00 0.00 0.00
C 0.33 -0.3 0.00
Li 0.66 0.33 0.00
K_POINTS automatic
32 32 1 0 0 0
Both give same image and I'm not sure if Li and C should be connected
it that way.
Any suggestions?
Jelena
On 08 May 2013 15:03, Stefano de Gironcoli wrote:
> you can use the cell you have created for the pure graphene, or a
> 2x2,
> 3x3 version of it and then simply add the adatom in the desired place
> .
> the code will recognize the reduced symmetry and will adapt the list
> of
> kpoints accordingly.
>
> stefano
>
> On 05/08/2013 02:23 PM, yelena wrote:
>> Hello everyone!
>> I am asking for suggestion. I'm trying to make input for scf
>> calculation (and then for electron-phonon... ) for graphene with
>> adatoms.
>> I've been doing calculation with monolayer graphene and I used
>> hexagonal lattice to describe it and large c/a with vacuum to
>> simulate
>> monolayer. I've been using GPU version of code and it works
>> perfectly
>> (I'll write something more about that on GPU message board)
>> Now I'd like to add adatoms in the middle of lattice and I'm not
>> sure
>> how to do that. Is there any way to make input for hexagonal lattice
>> with adatom or I have to make free lattice ibrav=0 and then use CELL
>> PARAMETER card?
>>
>> Looking forward to your answers,
>>
>> Jelena Pesic
>> PhD Student,
>> Institute of Physics Belgrade, Serbia
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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[Pw_forum] The new GPU-version QE
Dear Li, there are some activities on-going for a first assessment using directive-based approaches and CUDA. What is currently working in the GPU-accelerated version of PHonon (ph-gpu.x) comes from PWscf or from some common modules in the QE suite. Lot of other computational intense parts can be GPU accelerated of course but there is not constant effort and a fixed schedule to deliver a proper version in the next 2~3 months. In any case, I do suggest to stay tuned. Things are moving fast... Regards, Filippo On May 28, 2013, at 5:29 PM, Chengyang Li wrote: > Dear all > > I want to use the GPU-version QE to calculate phonon frequency ,does > anyone know whether ph.x can be used or not? Thanks. > > > Chengyang Li > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Mr. Filippo SPIGA, M.Sc. http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130530/474f2e8a/attachment.html
[Pw_forum] Convergence issues
I confess embarrassingly: no, I hadn't. Now that I have and have changed the mixing_beta from 0.7 to 0.3, it converges. But why did that help? Why using less of the new density would help with the convergence? Does this mean I should always use 0.3 mixing_beta instead of 0.7? (I'm sorry. I'm a college sophomore and am very new to solid state physics.) Thank you very much, Yantao "ignorant ignorant" Wu On Thu, May 30, 2013 at 2:00 AM, Paolo Giannozzi wrote: > On Wed, 2013-05-29 at 18:48 -0700, Yantao Wu wrote: > > > But I have difficulty in the scf convergence > > you haven't read the FAQ, have you? > > P. > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130530/86fed599/attachment.html
[Pw_forum] The new GPU-version QE
Thanks a lot for the information. Chengyang - Original Message - > From: "Filippo Spiga" > To: "PWSCF Forum" > Sent: Thursday, May 30, 2013 7:06:37 AM > Subject: Re: [Pw_forum] The new GPU-version QE > Dear Li, > there are some activities on-going for a first assessment using > directive-based approaches and CUDA. What is currently working in > the GPU-accelerated version of PHonon (ph-gpu.x) comes from PWscf or > from some common modules in the QE suite. Lot of other computational > intense parts can be GPU accelerated of course but there is not > constant effort and a fixed schedule to deliver a proper version in > the next 2~3 months. > In any case, I do suggest to stay tuned. Things are moving fast... > Regards, > Filippo > On May 28, 2013, at 5:29 PM, Chengyang Li < li.chengyang at wmich.edu > > wrote: > > Dear all > > > I want to use the GPU-version QE to calculate phonon frequency > > ,does > > anyone know whether ph.x can be used or not? Thanks. > > > Chengyang Li > > > ___ > > > Pw_forum mailing list > > > Pw_forum at pwscf.org > > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Mr. Filippo SPIGA, M.Sc. > http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130530/cb3a0fc8/attachment.html
[Pw_forum] Convergence issues
On Wed, 2013-05-29 at 18:48 -0700, Yantao Wu wrote: > But I have difficulty in the scf convergence you haven't read the FAQ, have you? P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] reusing wfc/charge density for nscf calculation with different total charge
On Tue, 2013-05-21 at 21:34 -0400, Alexey Akimov wrote: > when PW (with the input for nscf calculations for neutral system) > tries to read the wavefunction/charge density for the charged system > it crashes, because the expected charge is different from the one > deduced from the wfc files I am not sure but if you set a charge (tot_charge) for the nscf as well, the calculation should succeed. Note that nothing changes in the nscf if you set a nonzero charge: only occupancies should change, not eigenvalues, since these depend only upon the potential P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] "Raman activities" do not converge
Dear Sanjeev Kumar Gupta:
Thank you very much for your prompt suggestion:)
> 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 am doing calculation.
As long as I finish the calculation, I will put it here:)
> Otherhand, can you check your structure as well as, but i am not sure.
I am sure the structure is right:)
Thank you again:)
On Thu, May 30, 2013 at 12:43 AM, Sanjeev Gupta
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 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) = 1.8897268436, nat= 2, ntyp= 1,
>> ecutwfc = $i
>> /
>> &electrons
>> mixing_beta = 0.7
>> conv_thr = 1.0d-8
>> /
>> ATOMIC_SPECIES
>> C 12.01 C.pw-mt_fhi.UPF
>> ATOMIC_POSITIONS {crystal}
>> C 0.0 0.0 0.
>> C 0.25000 0.25000 0.2500
>> CELL_PARAMETERS
>>1.758613117 1.758613117 0.0
>>1.758613117 0.0 1.758613117
>>0.0 1.758613117 1.758613117
>>
>>
>> INPUT of PHONON:
>> phonons of diamond at Gamma
>> &inputph
>> tr2_ph=1.0d-14,
>> alpha_mix=0.7
>> prefix='diamond.$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
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