[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x
Mohammad Moaddeli
mohammad.moaddeli at gmail.com
Tue Oct 13 11:29:57 CEST 2020
Dear Iurii,
Thanks for your prompt reply.
A google drive link is provided:
https://drive.google.com/file/d/1-wXwPi5t4gSRBAilDT0ym5vOK8vxosif/view?usp=sharing
There are 4 q points in hp.out:
=-----------------------------------------------------------------
.
.
.
The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
N xq(1) xq(2) xq(3) wq
1 0.000000000 0.000000000 0.000000000 0.125000000
2 0.000000000 0.000000000 -0.202041221 0.125000000
3 0.000000000 -0.577350269 0.000000000 0.375000000
4 0.000000000 -0.577350269 -0.202041221 0.375000000
=-----------------------------------------------------------------
Best,
Mohammad
ShirazU
On Tue, Oct 13, 2020 at 12:21 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:
> Dear Mohammad,
>
>
> > Based on your recommendations, everything went well for q point #3.
> However, q point #4 did not converge. Required converging iterations from q
> point #1 to 3 is as following: 45 iterations for q1, 63 iterations for q2,
> and 51 iterations for q3. q4 did not converge after 196 iterations. It took
> 6 days. Finally I stopped hp.x because of fluctuation in "residue" for
> "chi".
>
>
> Did you use conv_thr_chi = 1.0d-5 and alpha_mix(1)= 0.05 for q#4 ? Can
> you share your input and output files (PW and HP) via Google Drive?
>
>
> > Is it possible and reasonable to run hp.x for q point #1, 2, and 3
> separately and use sum_pertq=.true. as well as start_q=1, last_q=3, and
> perturb_only_atom(1)=.true. to calculate the U parameter? (There are
> totally 4 q points)
>
>
> I do not understand what you want to do. But I can tell that you cannot
> use sum_pertq=.true. if you do not have all calculations for all q points
> done (there are 6 q points in your case, not 4):
>
>
> The grid of q-points ( 2, 2, 2) ( 6 q-points ) :
> N xq(1) xq(2) xq(3) wq
> 1 0.000000000 0.000000000 0.000000000 0.125000000
> 2 1.747932183 1.009169115 -0.353154352 0.125000000
> 3 -0.000000002 -1.009169115 -0.176577175 0.250000000
> 4 1.747932182 0.000000000 -0.529731527 0.250000000
> 5 -0.873966092 -0.504584557 -0.353154351 0.125000000
> 6 0.873966092 0.504584557 -0.706308703 0.125000000
>
> Greetings,
>
> Iurii
>
>
> --
> Dr. Iurii TIMROV
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
> *Sent:* Tuesday, October 13, 2020 8:25:12 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using
> hp.x
>
> Dear Iurii,
>
> Based on your recommendations, everything went well for q point #3.
> However, q point #4 did not converge. Required converging iterations from q
> point #1 to 3 is as following: 45 iterations for q1, 63 iterations for q2,
> and 51 iterations for q3. q4 did not converge after 196 iterations. It took
> 6 days. Finally I stopped hp.x because of fluctuation in "residue" for
> "chi".
>
> Is it possible and reasonable to run hp.x for q point #1, 2, and 3
> separately and use sum_pertq=.true. as well as start_q=1, last_q=3, and
> perturb_only_atom(1)=.true. to calculate the U parameter? (There are
> totally 4 q points)
>
> alpha_mix is also reduced down to 0.01 as another alternative. It is still
> running...
>
> Any help will be greatly appreciated
>
> Best,
>
> Mohammad
> ShirazU
>
> On Fri, Sep 18, 2020 at 6:24 PM Timrov Iurii <iurii.timrov at epfl.ch> wrote:
>
>> Dear Mohammad,
>>
>>
>> Your system seems to be delicate to converge. So I found that the mixing
>> parameter alpha_mix needs to be reduce further, down to 0.05 (which is very
>> small). With this, you can converge the HP calculation for the third q
>> point with the accuracy conv_thr_chi = 1.0d-5 (which is still fine).
>>
>>
>> By the way, if you want to test the convergence of the HP code for a
>> specific q point, you can use the input parameters start_q and last_q and
>> specify for which perturbed atom you do this. In your case, you need to
>> specify the following in the input for HP:
>>
>> perturb_only_atom(1) = .true.
>> start_q = 3
>> last_q = 3
>> Here is the documentation:
>> https://www.quantum-espresso.org/Doc/INPUT_HP.html
>> Also, when using iverbosity = 4 the HP code prints a lot of information
>> in the output. This is not really needed in this case. I would use iverbosity
>> = 2.
>>
>>
>> Greetings,
>>
>> Iurii
>>
>>
>> --
>> Dr. Iurii TIMROV
>> Postdoctoral Researcher
>> STI - IMX - THEOS and NCCR - MARVEL
>> Swiss Federal Institute of Technology Lausanne (EPFL)
>> CH-1015 Lausanne, Switzerland
>> +41 21 69 34 881
>> http://people.epfl.ch/265334
>> ------------------------------
>> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
>> Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
>> *Sent:* Friday, September 18, 2020 6:14:48 AM
>> *To:* Quantum ESPRESSO users Forum
>> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using
>> hp.x
>>
>> Dear Iurii,
>>
>> Unfortunately the q pont #3 did not converge. All input and output files
>> are available in this link:
>>
>>
>> https://drive.google.com/file/d/1zWoYq3kfBfH-6bw8s5llDm-BYFxM3ndQ/view?usp=sharing
>>
>> Any help will be greatly appreciated.
>>
>> Regards,
>>
>> Mohammad
>>
>> On Wed, Sep 16, 2020 at 1:00 PM Timrov Iurii <iurii.timrov at epfl.ch>
>> wrote:
>>
>>> Dear Mohammad,
>>>
>>>
>>> > By changing the threshold values you mentioned, nscf calculation
>>> finished (no "cholesky" error)...
>>>
>>>
>>> Great!
>>>
>>>
>>> > ...but there is divergence in computing "chi".
>>>
>>>
>>> The HP calculation for q points #1 and #2 has converged, but the problem
>>> is for the q point #3. In the HP input, please setup
>>>
>>> alpha_mix(1) = 0.1
>>>
>>> and try again.
>>>
>>> Also I suggest to use the default value nmix = 4, because I have never
>>> tried changing it to something else (you are using nmix=5) and so I do not
>>> know what to expect.
>>>
>>> Also note that the parameter conv_thr_chi = 1.0d-8 is very tight, so
>>> can try even something like conv_thr_chi = 1.0d-6 which should also be
>>> fine (because your calculations take a lot of time with 16 cores that you
>>> use).
>>>
>>>
>>> Greetings,
>>>
>>> Iurii
>>>
>>>
>>> --
>>> Dr. Iurii TIMROV
>>> Postdoctoral Researcher
>>> STI - IMX - THEOS and NCCR - MARVEL
>>> Swiss Federal Institute of Technology Lausanne (EPFL)
>>> CH-1015 Lausanne, Switzerland
>>> +41 21 69 34 881
>>> http://people.epfl.ch/265334
>>> ------------------------------
>>> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
>>> Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
>>> *Sent:* Wednesday, September 16, 2020 7:21:53 AM
>>> *To:* Quantum ESPRESSO users Forum
>>> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2
>>> using hp.x
>>>
>>> Dear Iurii,
>>>
>>> By changing the threshold values you mentioned, nscf calculation
>>> finished (no "cholesky" error), but there is divergence in computing "chi".
>>> Please find the link below. All input and output files are attached.
>>>
>>>
>>> https://drive.google.com/file/d/1TWDQ3X_jG7HsgaVvhUiu3oVWt28g3DNz/view?usp=sharing
>>>
>>> Best,
>>>
>>> Mohammad
>>>
>>> ShirazU
>>>
>>>
>>> On Sun, Sep 13, 2020 at 2:13 PM Timrov Iurii <iurii.timrov at epfl.ch>
>>> wrote:
>>>
>>>> Dear Mohammad,
>>>>
>>>>
>>>> 1.In the SCF input for the supercell you have:
>>>>
>>>> conv_thr = 1.0d-20
>>>>
>>>> This is extremely low! Try some value in-between 1.0d-10 and 1.d-15.
>>>>
>>>>
>>>> 2.In the HP input for the supercell you have:
>>>>
>>>> ethr_nscf = 1.D-14
>>>>
>>>> This is also extremely low! Try the default value of 1.0d-11.
>>>>
>>>>
>>>> If you still have a problem when using e.g. conv_thr=1.d-10 and
>>>> ethr_nscf=1.d-11 then please put input and output files on Google Drive or
>>>> Dropbox and send a link to us (do not forget to check the permissions of
>>>> the shared folder).
>>>>
>>>>
>>>> HTH
>>>>
>>>>
>>>> Iurii
>>>>
>>>>
>>>> --
>>>> Dr. Iurii TIMROV
>>>> Postdoctoral Researcher
>>>> STI - IMX - THEOS and NCCR - MARVEL
>>>> Swiss Federal Institute of Technology Lausanne (EPFL)
>>>> CH-1015 Lausanne, Switzerland
>>>> +41 21 69 34 881
>>>> http://people.epfl.ch/265334
>>>> ------------------------------
>>>> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
>>>> Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
>>>> *Sent:* Sunday, September 13, 2020 6:12:27 AM
>>>> *To:* Quantum ESPRESSO users Forum
>>>> *Subject:* Re: [QE-users] Calculating U parameter for Ni in LiNiO2
>>>> using hp.x
>>>>
>>>> Dear Lorenzo,
>>>>
>>>> Thank you for your prompt reply.
>>>> Using qe_6.6 (in which calculating force and stress is implemented) the
>>>> 221 supercell relaxed with the U obtained from the output of hp.x for the
>>>> primitive cell, but the same error appeared. What do you recommend?
>>>>
>>>> Best,
>>>>
>>>> Mohammad,
>>>>
>>>> ShirazU
>>>>
>>>> On Mon, Sep 7, 2020 at 12:07 PM Lorenzo Paulatto <paulatz at gmail.com>
>>>> wrote:
>>>>
>>>>> > I am trying to calculate the U parameter for Ni in LiNiO2. The hp.x
>>>>> > (qe_6.5) runs without any error for the primitive cell, however the
>>>>> > "problems computing cholesky" error occurs for running a 2×2×1
>>>>> supercell
>>>>>
>>>>> The most likely cause is that you did a mistake in the atomic position
>>>>> or cell size.
>>>>>
>>>>> kind regards
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> Lorenzo Paulatto - Paris
>>>>> _______________________________________________
>>>>> Quantum ESPRESSO is supported by MaX (
>>>>> www.max-centre.eu/quantum-espresso)
>>>>> users mailing list users at lists.quantum-espresso.org
>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (
>>>> www.max-centre.eu/quantum-espresso)
>>>> users mailing list users at lists.quantum-espresso.org
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
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>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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