Re: [QE-users] Potential issue with charge density cutoff convergence and K-point grid convergence

[Jia Chen]

Dear Martina,

If I may interject, the advantage of ultrasoft pseudopotentail is not using
wavefunction cutoff as large as 55 Ry. Usually ultrasoft and norm
conserving pseudopotential have similar density cutoff, but ultrasoft only
need about half the wavefunction cutoff.

Cheers
Jia

On Wed, Apr 25, 2018 at 4:11 PM, Martina Lessio  wrote:

> Dear Stefano,
>
> I have one more question regarding the convergence tests. I have performed
> the tests in the order that you recommended and found that if I set
> ecutrho=280 Ry I can get away with ecutwfc=55 Ry without negatively
> impacting the convergence. So I am thinking of using these parameters for
> my future calculations. However, I have read in many QE resources that if
> you use ultrasoft pseudopotentials like I do, ecutrho should be at least
> equal to 8*ecutwfc. So I am now wondering whether it is an issue that in my
> case ecutrho is only equal to about 5*ecutwfc or given that I performed the
> recommended convergence tests it is okay to have this setup even for
> pseudopotentials.
>
> I hope my question is clear.
> Thanks so much!
>
> All the best,
> Martina
>
> Martina Lessio
> Postdoctoral Research Scientist
> Department of Chemistry
> Columbia University
>
>
> On Tue, Apr 24, 2018 at 10:53 AM, Martina Lessio 
> wrote:
>
>> Dear Stefano,
>>
>> Thank you very much for your prompt response, that helps a lot!
>> I will repeat the tests as you suggested but it's good to know that my
>> system is behaving normally and I can then proceed with more complex
>> calculations.
>>
>> All the best,
>> Martina
>>
>> On Tue, Apr 24, 2018 at 3:23 AM, Stefano de Gironcoli 
>> wrote:
>>
>>> Dear Martina Lessio,
>>>
>>>first of all I would say that a convergence error of 1.d-5 Ry in a 6
>>> atom cell looks pretty much converged to me. I think that even your ecutrho
>>> = 240 Ry calculation (~1.d-5 Ry per atom) looks quite good.
>>>
>>>coming to the way things converge:
>>>
>>>- total energy convergence with respect to ecutwfc is expected to be
>>> from above because of variational principle: the higher ecutwfc is the
>>> more planewaves are included in the wavefunction expansion, hence the lower
>>> the energy. However in the ultrasoft pseudopotential definition the energy
>>> is not only a function of the wavefunctions but also includes a dependence
>>> on augmentation charges, that are localized and may contain higher Fourier
>>> components with respect to 4*ecutwfc ( = 240 in your case). Failing to
>>> include enough Fourier components in the augmentation charges will affect a
>>> number of integrals but not in a variational way... integrals would simply
>>> be inaccurate and the inaccuracy can be both from above or from below.
>>>
>>>- I would perform cutoff convergence test in a slightly different
>>> order: 1) I would check convergence of total energy (and stress, and
>>> forces) as a function of ecutwfc using the default value for
>>> ecutho=4*ecutwfc (that is without specifying ecutrho in the input). When
>>> this procedure converges (and it can initially converge from below due to
>>> augmentation charge Fourier components being missing) this means that
>>> wavefunction expansion AND augmentation-charge expansion are both
>>> converged. 2) I would then fix ecutrho=4*converged_ecutwfc, which takes
>>> care of augmentation charge convergence, and I would check whether I can
>>> get away with a lower ecutwfc for the wavefunction expansion.
>>>
>>> - as for k-point sampling convergence, there is no variational
>>> principle w.r.t. number of k-points: it's again a matter of convergence of
>>> an integral. The denser the grid the better the integral but there is no
>>> variational principle with respect to which k-point you include and which
>>> you dont.
>>>
>>>   hope this helps
>>>
>>> stefano
>>>
>>> On 24/04/2018 05:56, Martina Lessio wrote:
>>>
>>> Dear Quantum Espresso community,
>>>
>>> I am new to Quantum Espresso and I am trying to run some simple
>>> simulations on MoTe2 bulk. Unfortunately I seem to be having some issues
>>> with some preliminary convergence tests for charge density cutoff and
>>> K-point grid and I am hoping to get some help from you on this.
>>> Here is a graph with the results of the charge density cutoff
>>> convergence test I performed while setting the kinetic energy cutoff equal
>>> to 60 Ry (I performed a test to set this as well):
>>>
>>> I am worried about these results because I would expect the total energy
>>> to go down rather than going up when I increase ecutrho. I also observe a
>>> similar energy trend when I increase the k-point grid, which also seems
>>> unusual and possibly wrong to me.
>>> I am copying below the input I have used for these calculations and I
>>> would greatly appreciate any help with figuring our whether I am doing
>>> something wrong.
>>>
>>> Thank you so much!
>>>
>>> Kind Regards,
>>> Martina Lessio
>>>
>>> 

Re: [Pw_forum] question regarding nbnd option

[Jia Chen]

Dear Bhushan,

It refers to valance electrons here.

Cheers

On Wed, Nov 1, 2017 at 10:54 AM, B S Bhushan  wrote:

> Dear experts,
>
> In the manual it was given as,
> *Default:* for an insulator, nbnd
>  =
> number of valence bands (nbnd
> 
>  =* # of electrons* /2);
> for a metal, 20% more (minimum 4 more)
>
> My doubt here is, doest the *# of electrons* refer to valance electrons
> or the total number of electrons (core+valance) in the structure ??
>
>
> Thank you very much.
>
>
> Sincerely,
>
> B. S. Bhushan
> Ph.D scholar,
> ABV-IIITM, Gwalior, India.
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] inconsistent quadrupolar coupling from gipaw calculation

[Jia Chen]

Dear Ary,

Thank you! I will try to do something with Elk.


Cheers
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] inconsistent quadrupolar coupling from gipaw calculation

[Jia Chen]

Dear Davide,

Thank you very much for this. I will try to do some more digging into this
issue. It seems to me elk is the way to go, since wien2k is commercial and
I have no access to it .

I have one more question about gipaw with DFT+U. If I am only interested in
chemical shift, is gipaw fully functional with DFT+U, for both
norm-conserving and ultra-soft pesudopotentials? Does DFT+U type in pwscf
matter for gipaw? I noticed some issues in calculations, but I would like
to know what the code is supposed to do at this stage before reporting it.

Cheers

On Mon, Oct 9, 2017 at 8:13 AM, Davide Ceresoli <davide.ceres...@cnr.it>
wrote:

> Dear Jia,
> I have to admit that this is the first time that NMR/EFG results
> depend so much on the choice of the pseudopotential. I've calculated
> a bunch of minerals, both with NC and US pseudos, and results are
> in good agreement each other.
>
> I've tested several Co pseudos (NC, NC+semicore, PAW+semicore) on
> Co3O4 spinel and the EFG results span the entire real numbers range,
> both for Co and for O.
>
> Which one is correct? I don't know. I'm in favor of pseudopotentials
> with semicore states. They should be closer to all-electron.
>
> Do you have some reference with Co EFG calculated all-electron (wien2k,
> elk/exciting) on some simple system? If not, is there someone that
> could help us to setup a wien2k/elk calculation?
>
> Best regards,
> Davide
>
>
>
>
>
> On 09/20/2017 06:50 PM, Jia Chen wrote:
>
>> Dear All,
>>
>> I am working on calculating nmr parameters with gipaw code. I have two
>> settings: one with norm-conserving gipaw pesudopotentials which has some
>> semi-core states, and the other with ultra-soft gipaw pseudopotentials.
>> Electronic structure eigenvalues from pwscf look similar, and
>> chemical-shift are not far away from each other. The issue is quadrupolar
>> coupling, for Co, norm-conserving calculation gives 0.5MHz and ultra-soft
>> gives 1.5MHz. It seems to me a significant discrepancy.  I don't know what
>> caused the inconsistency, and which one is more reliable. I appreciate any
>> insight on this problem.
>>
>> One thing about norm-conserving calculation is that the code gives
>> warming about some orbitals has zero norm. I don't know if that could be of
>> concern.
>>
>> Cheers
>> Jia
>>
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] inconsistent quadrupolar coupling from gipaw calculation

[Jia Chen]

Dear All,

I am working on calculating nmr parameters with gipaw code. I have two
settings: one with norm-conserving gipaw pesudopotentials which has some
semi-core states, and the other with ultra-soft gipaw pseudopotentials.
Electronic structure eigenvalues from pwscf look similar, and
chemical-shift are not far away from each other. The issue is quadrupolar
coupling, for Co, norm-conserving calculation gives 0.5MHz and ultra-soft
gives 1.5MHz. It seems to me a significant discrepancy.  I don't know what
caused the inconsistency, and which one is more reliable. I appreciate any
insight on this problem.

One thing about norm-conserving calculation is that the code gives warming
about some orbitals has zero norm. I don't know if that could be of
concern.

Cheers
Jia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

Thank you very much!

On Fri, Sep 1, 2017 at 9:20 AM, Paolo Giannozzi <paolo.gianno...@uniud.it>
wrote:

> Oh, I see: it happens when there is a single k-point, because in that case
> atomic wavefunctions are just kept in memory and never saved to a buffer.
> Quick-and-dirty solution: in PW/src/orthoatwfc.f90, remove the line
> IF ( nks > 1 ) &
> just before the line
>CALL save_buffer (wfcU, nwordwfcU, iunhub, ik)
>
> Paolo
>
> On Thu, Aug 31, 2017 at 6:52 PM, Jia Chen <jiachenc...@gmail.com> wrote:
>
>> Great, thank you very much. I copy my input file below. It will be very
>> helpful if you can tell anything is incorrect. Appreciate it.
>> ===
>> 
>> calculation = 'scf',
>> restart_mode= 'from_scratch',
>> nstep   = 5000,
>> max_seconds = 84000,
>> wf_collect  = .TRUE.
>> outdir  = './'
>> pseudo_dir  = './'
>> /
>> 
>> ibrav   = 0,
>> nat = 32,
>> ntyp= 4,
>> ecutwfc = 100.D0,   ! wave function cutoff
>> occupations ='smearing'
>> degauss =0.002
>> nspin   = 1
>> spline_ps = .true.
>> lda_plus_u  = .TRUE.
>> lda_plus_u_kind = 0
>> Hubbard_U(1)=5.0
>> !Hubbard_J(1,1)   = 0.5
>> starting_magnetization(1)=0.0
>> /
>>
>> 
>> electron_maxstep= 200
>> conv_thr= 1.D-8
>> mixing_mode = 'plain'
>> mixing_beta = 0.2D0
>> /
>> 
>> /
>>
>> 
>> !cell_dynamics = 'bfgs'
>> !press = 0.00
>> /
>>
>> CELL_PARAMETERS {angstrom}
>> 7.000275 0.00 0.00
>> 0.0010.355466 0.00
>>-2.5006805806 <(500)%20680-5806> 0.00 7.
>> 9845650713 <(984)%20565-0713>
>>
>> ATOMIC_SPECIES
>> Co 1.00Co.pbe-sp-mt_gipaw.UPF
>> K  1.00K.pbe-tm-semi-gipaw-xy.UPF
>> N  1.00N.pbe-tm-new-gipaw-dc.UPF
>> C  1.00C.pbe-tm-new-gipaw-dc.UPF
>>
>>
>> ATOMIC_POSITIONS {Angstrom}
>> Co 0.0 5.17773 0.0
>> Co-1.250340290 0.0 3.992282536
>> K 3.203347102 7.930935236 1.00654
>> K 1.296972208 2.425064711 6.982342536
>> K 2.547312498 2.752935263 2.99006
>> K 1.953006849 7.603064684 4.994505071
>> K 0.0 0.0 0.0
>> K-1.250340290 5.17773 3.992282536
>> C 0.772793234 5.709262659 1.656797219
>> C 3.727526180 4.646737288 6.327767971
>> C 4.977866470 0.531262686 2.335485436
>> C-0.477547019 9.824737261 5.649079636
>> C 5.430639095 4.620847312 0.905449658
>> C-0.930319681 5.735152634 7.079115532
>> C 0.320020609 9.798847286 3.086832997
>> C 4.180298842 0.557152661 4.897732075
>> C 0.767450404 3.443370093 0.227560105
>> C 3.732869202 6.912630162 7.757004803
>> C 4.983209418 8.621369758 3.764722505
>> C-0.482889937 1.734629880 4.219842804
>> N 1.250821945 6.012693810 2.634107989
>> N 3.249497685 4.343306137 5.350456844
>> N 4.499837901 0.834693837 1.358174546
>> N 0.000481581 9.521306110 6.626390763
>> N 4.491633074 4.281170320 1.449198582
>> N 0.008686519 6.074829627 6.535366370
>> N 1.259026809 9.459170293 2.543083834
>> N 3.241292747 0.896829654 5.441481237
>> N 1.260714400 2.488546784 0.387251417
>> N 3.239605156     7.867453162 7.597313654
>> N 4.489945446 7.666546758 3.605031118
>> N 0.010374109 2.689453189 4.379533953
>> K_POINTS automatic
>> 1 1 1 0 0 0
>>
>>
>> On Thu, Aug 31, 2017 at 8:50 AM, Davide Ceresoli <davide.ceres...@cnr.it>
>> wrote:
>>
>>> I will also do some tests, but I'm busy in the next few days.
>>> D.
>>>
>>> On 08/31/2017 07:54 AM, Paolo Giannozzi wrote:
>>> > Unfortunately there isn't much that can be done unless the problem you
>>> ment

Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

Great, thank you very much. I copy my input file below. It will be very
helpful if you can tell anything is incorrect. Appreciate it.
===

calculation = 'scf',
restart_mode= 'from_scratch',
nstep   = 5000,
max_seconds = 84000,
wf_collect  = .TRUE.
outdir  = './'
pseudo_dir  = './'
/

ibrav   = 0,
nat = 32,
ntyp= 4,
ecutwfc = 100.D0,   ! wave function cutoff
occupations ='smearing'
degauss =0.002
nspin   = 1
spline_ps = .true.
lda_plus_u  = .TRUE.
lda_plus_u_kind = 0
Hubbard_U(1)=5.0
!Hubbard_J(1,1)   = 0.5
starting_magnetization(1)=0.0
/


electron_maxstep= 200
conv_thr= 1.D-8
mixing_mode = 'plain'
mixing_beta = 0.2D0
/

/


!cell_dynamics = 'bfgs'
!press = 0.00
/

CELL_PARAMETERS {angstrom}
7.000275 0.00 0.00
0.0010.355466 0.00
   -2.5006805806 0.00 7.9845650713

ATOMIC_SPECIES
Co 1.00Co.pbe-sp-mt_gipaw.UPF
K  1.00K.pbe-tm-semi-gipaw-xy.UPF
N  1.00N.pbe-tm-new-gipaw-dc.UPF
C  1.00C.pbe-tm-new-gipaw-dc.UPF


ATOMIC_POSITIONS {Angstrom}
Co 0.0 5.17773 0.0
Co-1.250340290 0.0 3.992282536
K 3.203347102 7.930935236 1.00654
K 1.296972208 2.425064711 6.982342536
K 2.547312498 2.752935263 2.99006
K 1.953006849 7.603064684 4.994505071
K 0.0 0.0 0.0
K-1.250340290 5.17773 3.992282536
C 0.772793234 5.709262659 1.656797219
C 3.727526180 4.646737288 6.327767971
C 4.977866470 0.531262686 2.335485436
C-0.477547019 9.824737261 5.649079636
C 5.430639095 4.620847312 0.905449658
C-0.930319681 5.735152634 7.079115532
C 0.320020609 9.798847286 3.086832997
C 4.180298842 0.557152661 4.897732075
C 0.767450404 3.443370093 0.227560105
C 3.732869202 6.912630162 7.757004803
C 4.983209418 8.621369758 3.764722505
C-0.482889937 1.734629880 4.219842804
N 1.250821945 6.012693810 2.634107989
N 3.249497685 4.343306137 5.350456844
N 4.499837901 0.834693837 1.358174546
N 0.000481581 9.521306110 6.626390763
N 4.491633074 4.281170320 1.449198582
N 0.008686519 6.074829627 6.535366370
N 1.259026809 9.459170293 2.543083834
N 3.241292747 0.896829654 5.441481237
N 1.260714400 2.488546784 0.387251417
N 3.239605156 7.867453162 7.597313654
N 4.489945446 7.666546758 3.605031118
N 0.010374109 2.689453189 4.379533953
K_POINTS automatic
1 1 1 0 0 0


On Thu, Aug 31, 2017 at 8:50 AM, Davide Ceresoli <davide.ceres...@cnr.it>
wrote:

> I will also do some tests, but I'm busy in the next few days.
> D.
>
> On 08/31/2017 07:54 AM, Paolo Giannozzi wrote:
> > Unfortunately there isn't much that can be done unless the problem you
> mention
> > is reproduced
> >
> > On Wed, Aug 30, 2017 at 11:42 PM, Jia Chen <jiachenc...@gmail.com
> > <mailto:jiachenc...@gmail.com>> wrote:
> >
> > what happened to me on four different machines when nspin = 1 is that
> > prefix.hub files were created, but they are empty. One machine is
> Cori of
> > nersc, and QE was the compiled by staffs there.
> >
> > On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi <
> p.gianno...@gmail.com
> > <mailto:p.gianno...@gmail.com>> wrote:
> >
> >     It works for me on a simple test also for nspin=1
> >
> > Paolo
> >
> > On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen <jiachenc...@gmail.com
> > <mailto:jiachenc...@gmail.com>> wrote:
> >
> > Thank you very much for this! The special something in my
> > calculation is npsin = 1, when it is 2, prefix.hub files
> were written.
> >
> > Cheers
> > Jia
> >
> > On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi
> > <p.gianno...@gmail.com <mailto:p.gianno...@gmail.com>>
> wrote:
> >
> > I was actually confusing the *.hub files (containing
> atomic
> > wavefunctions) with the "occup" file, containing
> occupancies of
>

Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

what happened to me on four different machines when nspin = 1 is that
prefix.hub files were created, but they are empty. One machine is Cori of
nersc, and QE was the compiled by staffs there.

On Wed, Aug 30, 2017 at 4:15 PM, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:

> It works for me on a simple test also for nspin=1
>
> Paolo
>
> On Wed, Aug 30, 2017 at 6:41 PM, Jia Chen <jiachenc...@gmail.com> wrote:
>
>> Thank you very much for this! The special something in my calculation is
>> npsin = 1, when it is 2, prefix.hub files were written.
>>
>> Cheers
>> Jia
>>
>> On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi <p.gianno...@gmail.com>
>> wrote:
>>
>>> I was actually confusing the *.hub files (containing atomic
>>> wavefunctions) with the "occup" file, containing occupancies of the Hubbard
>>> manifold. Anyway: files *hub are written at the end of the run in normal
>>> conditions, so there must be something special about your calculation
>>>
>>> Paolo
>>>
>>> On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen <jiachenc...@gmail.com> wrote:
>>>
>>>> Dear Paolo Giannozzi,
>>>>
>>>> I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory,
>>>> but didn't find prefix.hub files. Is writing prefix.hub files an option can
>>>> be activated? Thank you very much?
>>>>
>>>> Cheers
>>>>
>>>> On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi <p.gianno...@gmail.com
>>>> > wrote:
>>>>
>>>>> It would help to know which version of the code you used. In recent QE
>>>>> versions "prefix.hub" files have been moved inside the "prefix.save/"
>>>>> directory. Maybe GIPAW is trying to read them from the old location and 
>>>>> the
>>>>> empty files you see are just the result of a fortran open of nonexistent
>>>>> files
>>>>>
>>>>> Paolo
>>>>>
>>>>> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen <jiachenc...@gmail.com>
>>>>> wrote:
>>>>>
>>>>>> Dear All,
>>>>>>
>>>>>> I am not sure if this is a good place to ask this question, but since
>>>>>> gipaw depends on QE, I might try my luck here. I am trying to do nmr
>>>>>> calculation with gipaw based on DFT+U. The calculation ended on a error
>>>>>> message of missing prefix.hub files. Pwscf actually created prefix.hub
>>>>>> files with DFT+U, but those file are empty. I hope gipaw experts here can
>>>>>> help me with this issue. Appreciate it.
>>>>>>
>>>>>> Cheers
>>>>>> Jia Chen
>>>>>>
>>>>>> ___
>>>>>> Pw_forum mailing list
>>>>>> Pw_forum@pwscf.org
>>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>>
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>>>> <+39%200432%20558222>
>>>>>
>>>>>
>>>>> ___
>>>>> Pw_forum mailing list
>>>>> Pw_forum@pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>
>>>>
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>> <+39%200432%20558222>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

Thank you very much for this! The special something in my calculation is
npsin = 1, when it is 2, prefix.hub files were written.

Cheers
Jia

On Wed, Aug 30, 2017 at 3:02 AM, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:

> I was actually confusing the *.hub files (containing atomic wavefunctions)
> with the "occup" file, containing occupancies of the Hubbard manifold.
> Anyway: files *hub are written at the end of the run in normal conditions,
> so there must be something special about your calculation
>
> Paolo
>
> On Wed, Aug 30, 2017 at 7:45 AM, Jia Chen <jiachenc...@gmail.com> wrote:
>
>> Dear Paolo Giannozzi,
>>
>> I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory,
>> but didn't find prefix.hub files. Is writing prefix.hub files an option can
>> be activated? Thank you very much?
>>
>> Cheers
>>
>> On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi <p.gianno...@gmail.com>
>> wrote:
>>
>>> It would help to know which version of the code you used. In recent QE
>>> versions "prefix.hub" files have been moved inside the "prefix.save/"
>>> directory. Maybe GIPAW is trying to read them from the old location and the
>>> empty files you see are just the result of a fortran open of nonexistent
>>> files
>>>
>>> Paolo
>>>
>>> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen <jiachenc...@gmail.com> wrote:
>>>
>>>> Dear All,
>>>>
>>>> I am not sure if this is a good place to ask this question, but since
>>>> gipaw depends on QE, I might try my luck here. I am trying to do nmr
>>>> calculation with gipaw based on DFT+U. The calculation ended on a error
>>>> message of missing prefix.hub files. Pwscf actually created prefix.hub
>>>> files with DFT+U, but those file are empty. I hope gipaw experts here can
>>>> help me with this issue. Appreciate it.
>>>>
>>>> Cheers
>>>> Jia Chen
>>>>
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>>> <+39%200432%20558222>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

Dear Paolo Giannozzi,

I used QE-6.1, and also tried QE-5.4. I checked prefix.save directory, but
didn't find prefix.hub files. Is writing prefix.hub files an option can be
activated? Thank you very much?

Cheers

On Wed, Aug 30, 2017 at 1:32 AM, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:

> It would help to know which version of the code you used. In recent QE
> versions "prefix.hub" files have been moved inside the "prefix.save/"
> directory. Maybe GIPAW is trying to read them from the old location and the
> empty files you see are just the result of a fortran open of nonexistent
> files
>
> Paolo
>
> On Wed, Aug 30, 2017 at 5:24 AM, Jia Chen <jiachenc...@gmail.com> wrote:
>
>> Dear All,
>>
>> I am not sure if this is a good place to ask this question, but since
>> gipaw depends on QE, I might try my luck here. I am trying to do nmr
>> calculation with gipaw based on DFT+U. The calculation ended on a error
>> message of missing prefix.hub files. Pwscf actually created prefix.hub
>> files with DFT+U, but those file are empty. I hope gipaw experts here can
>> help me with this issue. Appreciate it.
>>
>> Cheers
>> Jia Chen
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] gipaw calculation with DFT+U missing prefix.hub files

[Jia Chen]

Dear All,

I am not sure if this is a good place to ask this question, but since gipaw
depends on QE, I might try my luck here. I am trying to do nmr calculation
with gipaw based on DFT+U. The calculation ended on a error message of
missing prefix.hub files. Pwscf actually created prefix.hub files with
DFT+U, but those file are empty. I hope gipaw experts here can help me with
this issue. Appreciate it.

Cheers
Jia Chen
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] valence configuration of Co psp

[Jia Chen]

Hi Evan,
valence configuration doesn't really matter after the pseudo potential was 
generated. I think in this case. It simply means we don't know how this one was 
made.



> On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220...@mail.bnu.edu.cn> wrote:
> 
> Dear Users,
>  
> What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded from 
> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Co.pbe-mt_fhi.UPF).
>  From the calculation, I know the total valence electrons is 9, but I am not 
> sure whether the valence configure is 3d74s2 by convention. The valence 
> configuration displayed in the upf file is obviously wrong.
>  
> Is there any method to identify the valence configuration of the 
> pseudopotential from the upf files.
>  
> Best wishes.
> Evan
> USC, China
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Simple question on vc-relax

[Jia Chen]

Hi Pablo,

Don't worry, it is natural in vc-relax calculations. When the lattice
parameters change, number of basis function changes as well.

Cheers

On Mon, Jul 3, 2017 at 1:57 PM, Pablo García Risueño <
garcia.risu...@gmail.com> wrote:

> Dear Espresso community
>
> Sorry if my question is too simple. So far I have run many 'relax'
> calculations with QE, but now I am running my first 'vc-relax'
> calculations. In contrast to what happens with 'relax', if I copy the
> ATOMIC_POSITONS (and CELL_PARAMETERS) from an output file into a new input
> file and I rerun, the total forces of the new output file are not the same
> as the ones of the first output files (but much worse). What is the reason
> of this behaviour? Am I forgetting to copy something?
>
> Thank you very much for your advice, it is very valuable for me.
>
> Best regards.
>
> --
> --
>
> Dr. Pablo García Risueño
>
> Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
> 20146 Hamburg
>
> Tel. +49 040 42 83 84 82 7
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] TiO2 001 Slab Convergence

[Jia Chen]

Dear Will,

Can you elaborate on what do you mean by it never reaches the minimum? It
is hard for me to see what actually went wrong.

On Sun, Apr 23, 2017 at 9:15 PM, William Joseph Ivan DeBenedetti <
wj...@cornell.edu> wrote:

> Dear QE Users,
>
> I am attempting to perform convergence tests on an 001 slab of TiO2
> (anatase) (1x1 with 1 layer of TiO2 in the c direction). While I am not
> getting any errors when attempting a ‘relax’ calculation, I am finding the
> the slab never really reaches a global minimum. I have decreased my
> convergence threshold and implemented Gaussian smearing but am still not
> reaching convergence. I have a ~ 15 angstrom vacuum layer implemented in
> the CELL_PARAMETERS block. Can someone who has more experience with surface
> slabs assist? This will eventually be used with an adsorbate for further
> studies.
>
> I am including my input file:
>
> 
>  calculation = 'relax',
>  restart_mode = 'from_scratch',
>  prefix='ANA',
>  pseudo_dir='/work/04703/wjid/Pseudo',
>  tstress=.true.,
>  tprnfor=.true.,
> /
> 
>  ibrav=0,
>  nat=12,
>  ntyp=2,
>  ecutwfc=60,
>  ecutrho=500,
>  occupations='smearing',
>  smearing='gaussian',
>  degauss=0.01
> /
> 
>  conv_thr = 1.0D-6,
>  mixing_mode = 'local-TF',
>  mixing_beta = 0.3d0,
>  diagonalization = 'cg',
> /
> 
>  ion_dynamics='bfgs',
> /
> 
>  cell_dynamics = 'bfgs',
>  press=0.1d0,
> /
> ATOMIC_SPECIES
>  Ti 47.88d0 Ti_PBE.UPF
>  O  16.00d0 O_PBE.UPF
>
> CELL_PARAMETERS
> 7.18366994d0   0.0d0  0.0d0
> 0.0d0   7.18366994d0  0.0d0
> 0.0d0   0.0d0 41.94037d0
>
> ATOMIC_POSITIONS crystal
> Ti 0.407730  0.407730   0.147059
> Ti 0.592270  0.592270   0.617647
> Ti 0.407730  0.592270   0.382353
> Ti 0.592270  0.407730   0.852941
> O  0.407730  0.407730   0.335294
> O  0.592270  0.592270   0.805882
> O  0.407730  0.592270   0.570588
> O  0.592270  0.407730   0.10
> O  0.592270  0.407730   0.664706
> O  0.407730  0.592270   0.194118
> O  0.592270  0.592270   0.429412
> O  0.407730  0.407730   0.90
>
> K_POINTS automatic
>   4 4 1 0 0 0
>
>
>
>
> Thanks,
>
> Will DeBenedetti
> Doctoral Candidate
> Cornell University
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Calculation of transition dipole moment

[Jia Chen]

Hi Huy Pham,

Another option is to use epsilon.x. You can simply modify the epsilon.f90
and print dipole(3, nbnd, nbnd)

Cheers

On Tue, Feb 14, 2017 at 7:19 PM, Huy Pham  wrote:

> Dear QE users,
>
> I want to calculate the transition dipole moment between conduction and
> valence bands for an isolated molecule using QE. I searched the forum but
> didn't find much information.
> Can anyone give me some suggestions?
>
> Thanks,
> Huy
>
> --
> Huy Pham, PhD
> Postdoctoral Researcher
> Department of Chemistry and Biochemistry
> University of California, San Diego
> 9500 Gilman Drive
> Urey Hall 4205
> La Jolla, CA 92093
> E-mail:
> pchuy1...@gmail.com
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] A possible bug in epsilon.f90

[Jia Chen]

Dear Marton Voros,

I attached a simple example to this email. And epsilon calculation ended
with "bad band number" error. QE version is 6.0.

Cheers

On Tue, Feb 7, 2017 at 10:48 AM, Marton <vor...@gmail.com> wrote:

> Can you please be more specific? Do you have an example that you expect to
> work but has problems?
>
> Marton
>
> On Feb 6, 2017 11:09 PM, "Jia Chen" <jiachenc...@gmail.com> wrote:
>
>> Hi Marton,
>>
>> Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1
>> is totally fine.
>>
>> On Mon, Feb 6, 2017 at 11:15 PM, Marton <vor...@gmail.com> wrote:
>>
>>> Hi Jia,
>>>
>>> I don't think there is a bug there. If you go a few lines above in the
>>> same file, you find, for example:
>>>
>>>  IF ( nspin == 1) full_occ = 2.0d0
>>>
>>> which means that full_occ takes care of the occupations.
>>>
>>> HTH
>>>
>>> Marton Voros
>>>
>>> --
>>> Aneesur Rahman Fellow
>>> Materials Science Division
>>> Argonne National Laboratory
>>>
>>>
>>> On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen <jiachenc...@gmail.com> wrote:
>>>
>>>> Dear All,
>>>>
>>>> I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of
>>>> nbnd:
>>>> ===
>>>> IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band
>>>> number', 1)
>>>> ===
>>>> I think it should be:
>>>> REAL(nbnd,DP)*full_occ <= nelec/2.0
>>>>
>>>> Let me know if I missed something...
>>>>
>>>> Cheers
>>>> Jia
>>>>
>>>> ___
>>>> Pw_forum mailing list
>>>> Pw_forum@pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


scf.in
Description: Binary data


epsilon.in
Description: Binary data
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] A possible bug in epsilon.f90

[Jia Chen]

Hi Marton,

Yes, I am aware of that. I think there is a issue with nspin=2, nspin=1 is
totally fine.

On Mon, Feb 6, 2017 at 11:15 PM, Marton <vor...@gmail.com> wrote:

> Hi Jia,
>
> I don't think there is a bug there. If you go a few lines above in the
> same file, you find, for example:
>
>  IF ( nspin == 1) full_occ = 2.0d0
>
> which means that full_occ takes care of the occupations.
>
> HTH
>
> Marton Voros
>
> --
> Aneesur Rahman Fellow
> Materials Science Division
> Argonne National Laboratory
>
>
> On Mon, Feb 6, 2017 at 3:27 PM, Jia Chen <jiachenc...@gmail.com> wrote:
>
>> Dear All,
>>
>> I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd:
>> ===
>> IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band
>> number', 1)
>> ===
>> I think it should be:
>> REAL(nbnd,DP)*full_occ <= nelec/2.0
>>
>> Let me know if I missed something...
>>
>> Cheers
>> Jia
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] A possible bug in epsilon.f90

[Jia Chen]

Dear All,

I am suspicious that a bud exit in epsilon.f90 qe-6.0. The check of nbnd:
===
IF ( REAL(nbnd,DP)*full_occ <= nelec ) CALL errore('epsilon', 'bad band
number', 1)
===
I think it should be:
REAL(nbnd,DP)*full_occ <= nelec/2.0

Let me know if I missed something...

Cheers
Jia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] pwscf could not find wavefunction

[Jia Chen]

Dear Paolo,

1) v.5.4.0
2) serial
3) not applicable
4) yes, wf_collect = .True.

appreciate it.

Cheers

On Wed, Aug 31, 2016 at 3:48 PM, Paolo Giannozzi <p.gianno...@gmail.com>
wrote:

> Dear Jia
>
> 1) which version of the code are you using?
> 2) parallel or serial execution?
> 3) if parallel, are you writing to/reading from a parallel file system?
> 4) have you used the "wf_collect" option?
>
> Paolo
>
>
> On Wed, Aug 31, 2016 at 8:41 PM, Jia Chen <jiachenc...@gmail.com> wrote:
>
>> Dear All,
>>
>> I am having troubles with restarting calculations with existing
>> wavefunctions. I have restart_mode = 'from_scratch', outdir = './'   wfcdir
>> = './' and startingwfc = 'file'. Wave functions file are in
>> './prefix.save/K00.../' And I keep getting error "wavefunctions unit
>> (iunwfc) is not opened"
>> I would like to know how to let pwscf read existing wavefunction. Thank
>> you very much.
>>
>> Cheers
>> Jia
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] pwscf could not find wavefunction

[Jia Chen]

Dear All,

I am having troubles with restarting calculations with existing
wavefunctions. I have restart_mode = 'from_scratch', outdir = './'   wfcdir
= './' and startingwfc = 'file'. Wave functions file are in
'./prefix.save/K00.../' And I keep getting error "wavefunctions unit
(iunwfc) is not opened"
I would like to know how to let pwscf read existing wavefunction. Thank you
very much.

Cheers
Jia
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Quantum ESPRESSO Output

[Jia Chen]

Hi Ian,

Those are Kohn-Sham eigenstates, coefficients of plane waves written in
binary.

Cheers

On Sun, Jun 19, 2016 at 9:30 PM, Ian Dunn  wrote:

> Please revise the last question in my previous email to read:  "Also, are
> the wave functions outputted here the Bloch eigenstates of the
> noninteracting Schrodinger equation, or are they Kohn-Sham eigenstates?"
>  Thanks!
>
> Regards,
> Ian Dunn
> Columbia University
>
> On Sun, Jun 19, 2016 at 6:23 PM Ian Dunn  wrote:
>
>> To Whom It May Concern:
>>
>> For a generic band structure calculation, I'd like to know the
>> eigenfunctions at several k points.  When I set wf_collect=.true. I believe
>> this information is printed in the K* directories in the files evc.dat and
>> gkvectors.dat.  Is there a manual anywhere on how to interpret these output
>> files?  Also, are the wave functions outputted here the Bloch eigenstates
>> of the many-body Schrodinger equation, or are they Kohn-Sham eigenstates?
>> Thanks so much!
>>
>> Regards,
>> Ian
>>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] coefficients of plane wave

[Jia Chen]

When you run pw.x, use commend like that: pw.x -pw2casino
Moreover, you need a file named pw2casino.dat in current directory.
In that file, you would have something like following if you would like
coefficient in text format

blip_convert=.false.
blip_binary=.false.
blip_single_prec=.false.
blip_multiplicity=1.d0
n_points_for_test=0
/
After, you will find coefficients in a large file named prefix.pwfn.data
You also can find details about pw2casino in the manual of casino.

Cheers
Jia

On Tue, Feb 2, 2016 at 5:02 PM, Eliya Asmani  wrote:

> Thanks, but I need them in reciprocal space.
> Can you explain me more about pw2casino?
>
> On Wed, Feb 3, 2016 at 1:20 AM, Lorenzo Paulatto <
> lorenzo.paula...@impmc.upmc.fr> wrote:
>
>> You can also use the tool wfck2r.x from the PP directory, which would
>> write
>> out the wavefunctions in real space
>>
>>
>>
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> +33 (0)1 44 275 084 / skype: paulatz
>> http://www.impmc.upmc.fr/~paulatto/
>> 23-24/4é16 Boîte courrier 115
>> 4 place Jussieu 75252 Paris Cédex 05
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] coefficients of plane wave

[Jia Chen]

Dear Eliya Asmani,

I had the same problem one week ago, and found pw2casino particularly
helpful. Maybe you want to check it out.

Cheers
Jia

On Tue, Feb 2, 2016 at 3:13 PM, Eliya Asmani  wrote:

> Dear all
>
> I need to have the coefficients of plane wave, I mean evc.dat and
> gkvector.dat. But these files are binary. How can I convert them to ASCII
> format?
>
>
>
>
> Eliya Asmani,
> Postdoctoral Researcher
> School of Physics, Institute for Research in Fundamental Sciences (IPM)
> Tehran, Iran
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] DFT+U calculations

[Jia Chen]

Dear Muhammad Adnan,

Firstly, I would like to point out contribution of vibrational modes to
free energy would not be significant compared to the uncertainties coming
for other parts of calculation. Because you don't have a light element,
like H, in your system.

Secondly, It may be quite tricky to calculation vibrational frequencies
using DFT+U, particularly for systems like TiO2-1, even with frozen phonon
method. Because small displacement of atoms in these systems can cause
dramatic change of electronic structure.

Cheers

On Wed, Aug 12, 2015 at 4:49 PM, Muhammad Adnan 
wrote:

> Dear Mostafa
> Thanks for pointing out my mistake in the title of the email.
> Actually, I need to compute DeltaG, DeltaH and DeltaST for the reaction,
> TiO2 --> TiO2-1 + 1/2O2.
> for this, i need vibrational frequencies of TiO2 and TiO2-1. If relax the
> surfaces with DFT+U and then use simply DFT calculations for calculating
> frequencies, what would be the effect on frequencies?
>
> On Wed, Aug 12, 2015 at 8:02 PM, Mostafa Youssef  wrote:
>
>> Hi Adnan,
>>
>>
>> The effect of DFT+U on the phonon dispersion of materials with soft-modes
>> such as TiO2 is large. Not only quantitatively but also qualitatively.  See
>> for example:
>>
>> http://www.sciencedirect.com/science/article/pii/S1567173910004682
>>
>>
>> and figure 8 in:
>>
>> http://iopscience.iop.org/0953-8984/26/12/122203/
>>
>>
>> If your main goal is to study phonons of TiO2 , I would recommend LDA or
>> PBEsol.  But if you insist on using DFT+U , then you can use PHONOPY +
>> PWscf code of Q.E equipped with a *large* supercell of TiO2.  This should
>> allow you to calculate phonon dispersion in frozen phonon approximation
>> with Parlinski et al interpolation.  Please follow the instructions on
>> PHONOPY website.
>>
>>
>> Mostafa YOussef
>> MIT
>> P.S. Somehow I read the title of your thread as DFT+U cartoons !
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Best Regards
> Muhammad Adnan Saqlain
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] CP scf and PW scf

[Jia Chen]

Dear Xiaochuan,

I looked into this problem before. If memory serves me, the only difference
between fully converged calculations with CP and PW is a shift of G=0 term
in Ewald summation, which you can find at the beginning of output file.

Cheers
Jia Chen



On Tue, Nov 11, 2014 at 2:18 PM, xiaochuan Ge <ustc.scg...@gmail.com> wrote:

> Dear all,
>
> Any one could please shortly summarize the difference between the scf
> calculation in CP.x and in PW.x? It occurs to me that the total energy and
> the absolute value of KS energy are different between them, and the energy
> difference between KS orbitals are similar but still shows some deviation(
> I have used the same etot_conv_thr for both calculation). If you could also
> suggest me any link or documentation where this issue is addressed, it
> would be great! Thank you very much in advance.
>
> ===
> Dr. Xiaochuan Ge (Giovanni)
> Center for Functional Nanomaterials
> Brookhaven national laboratory
> ===
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Jia Chen
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1

[Jia Chen]

Dear Prof. Matteo Cococcioni,

I understand what you were saying. I know, in order to use DFT+U+J, I have
to set hubbard_u_kind = 0 and Hubbard_J0 =/= 0. And I know formally,
DFT+U+J is not a simplified version of rotational invariant DFT+U.

But, firstly I would like to figure the problem of rotational invariant
DFT+U, since it is a common method. Secondly, regarding DFT+U+J, the term
in formula (8) of CuO paper looks like the difference between U-2J and
U-3J, in Kanamori language. So, in my opinion, interaction model in
rotational invariant DFT+U is, at least, more decorated. I hope you can
agree. I realized my issue is a little bit niche. Probably I will stop,
before I have something more concrete. Thank you very much for your
explanation of DFT+U+J, it certainly gave me one more way to think about my
issue.

Cheers
Jia
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140319/4406238a/attachment.html
 

[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1

[Jia Chen]

Dear Prof. Matteo Cococcioni,

Thank you very much for explanation, it helps me a lot. According to the
document of pw input file, rotational invariant DFT+U is implemented in pw
now, with lda_u_type=1. I think my input files are correct, when I use
rotational invariant DFT+U and DFT+U+J you developed.

I hope you can understand that my hesitation to put data I don't understand
on a public place. I can describe my problem. It seems to be related to the
question why U_eff=U-J is valid. I have two spin states of a
transition-metal ion. As you know, U favours high-spin state, and
conventional wisdom tells us J should favours high-spin too. It is easy to
understand why in simplified DFT+U, J does the opposite, since it is just a
reduction of  U. I expected, by fully rotational invariant DFT+U, J favours
high-spin energetically. But, in my calculations, rotational invariant
DFT+U behaves just like the its' simplified version. Only the DFT+U+J
method shows the right trend.

If DFT+U+J is just a simple version of rotational invariant DFT+U, I still
don't know why rotational invariant DFT+U fails for this particular
problem. I also don't think U_eff=U-J has too much physics ground, but, in
calculations, it seems to be true...  Any comment on this topic is very
welcome.

Bests
Jia


On Tue, Mar 18, 2014 at 5:39 AM, Matteo Cococcioni  wrote:

>
> Dear Jia,
>
> when we did the work you cite (the PRB paper on CuO) we understood we
> needed to have explicit magnetic interactions in the +U functional, but we
> tried to understand if there were simpler ways to add it than using the
> otationally invariant implementation of DFT+U. On the other hand the
> simpler version of it by Dudarev et al (PRB 98) was too simple as it
> reduces the role of J to a mere reduction of the effective U (that is,
> U_eff = U-J). To be honest, this latter point I have never fully
> understood: one gets the simpler version of the +U correction by setting J
> = 0 in the fully rotational one, so I don't see how one could end up with
> an effective U that is U-J. Anyway, what we tried to do was to re-analyze
> the approximation the simpler version is based on (in the limit where U_eff
> does actually result to be equal to U-J) and to check whether or not other
> terms of the same order were arising. And it seems to us that an extra one
> needed to be added.
>
> I will try to clarify specific questions of yours below.
>
>
> On Tue, Mar 18, 2014 at 3:07 AM, Jia Chen  wrote:
>
>> Dear all,
>>
>> I am working on molecule with localized d electrons and two different
>> spin states, especially correlation due to Hund's coupling J at this
>> moment. I tried the DFT+U+J method (PRB 84, 115108, 2011) implemented in
>> Quantum Espresso, and found out the J dependence is quite different from
>> the rotational invariant DFT+U (PRB 52 R5467, 1995).
>>
>
>
> first of all: make sure you are using Hubbard_J0 (lda_plus_u_kind = 0).
> the Hubbard_J relates to the non-collinear implementation and I'm not sure
> what it does in case of nspin = 2. Although I didn't participate to this
> implementation, I believe that it might reduce to the fully rotational
> implementation, but I'm not sure and other people can confirm.
>
>
>
>> I am surprised by the results, because rotational invariant DFT+U has
>> full coulomb interaction parametrized by Slater integrals, Hund's coupling
>> J show up in anisotropic and spin polarized interactions. As a model, it
>> covers both Hund's first and second rule. Theoretically, I don't know
>> what's missing in this method.
>>
>>
>
> see above and below.
>
>
>
>> Apparently, developers of DFT+U+J know how to go beyond rotational
>> invariant DFT+U. I read the paper, but still don't understand the idea
>> behind it. I would like to ask two questions:
>> 1. What is not right in rotational invariant DFT+U, as a Hartree-Fock
>> level theory regarding J?
>>
>
>
> the fact that it is Hartree-Fock level of theory. In fact, as we wrote in
> the paper, the extra term we added is beyond HF in the sense that it cannot
> be captured supposing that the many-body wave function consists of a single
> Slater determinant.
>
>
>
>> 2. How DFT+U+J improves rotational invariant DFT+U, just in general?
>>
>
>
> we didn't compare the two. but if you end up doing please report the
> results on this forum.
>
> Hope this helps. best,
>
> Matteo
>
>
>
>>
>> Appreciate your help!
>>
>> Cheers
>> --
>> Jia Chen
>> Postdoc, Columbia University
>>
>>
>> ___
>> 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
>



-- 
Jia Chen
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140318/4dc5c750/attachment.html
 

[Pw_forum] difference between DFT+U+J and rotational invariant DFT+U of lda_u_kind =1

[Jia Chen]

Dear all,

I am working on molecule with localized d electrons and two different spin
states, especially correlation due to Hund's coupling J at this moment. I
tried the DFT+U+J method (PRB 84, 115108, 2011) implemented in Quantum
Espresso, and found out the J dependence is quite different from the
rotational invariant DFT+U (PRB 52 R5467, 1995).

I am surprised by the results, because rotational invariant DFT+U has full
coulomb interaction parametrized by Slater integrals, Hund's coupling J
show up in anisotropic and spin polarized interactions. As a model, it
covers both Hund's first and second rule. Theoretically, I don't know
what's missing in this method.

Apparently, developers of DFT+U+J know how to go beyond rotational
invariant DFT+U. I read the paper, but still don't understand the idea
behind it. I would like to ask two questions:
1. What is not right in rotational invariant DFT+U, as a Hartree-Fock level
theory regarding J?
2. How DFT+U+J improves rotational invariant DFT+U, just in general?

Appreciate your help!

Cheers
-- 
Jia Chen
Postdoc, Columbia University
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140317/eb956b17/attachment.html
 

[Pw_forum] spin polarization of a organo-metallic compound

[Jia Chen]

Dear Alex,

Thank you for your detailed information. I want to believe plane wave and
gaussian are both good for this type of calculations. And I would be
surprised if the difference really comes from functionals.

For you case, do you have reasons to believe Re pseudopotential is good? If
answers is no, maybe you can try different pseudopotentials for Re. Another
possibility I would consider is the cutoff. Pseudopoentails with d
electrons can be very hard. Sometimes, they need cutoff more than 100Ry. I
don't know the one you are using, but maybe it is a good idea to check. I
am not a big fan of mixing ultra-soft and norm-conserving pseudopotentials,
but maybe it is just my personal taste...

Cheers
Jia


On Thu, Jan 9, 2014 at 1:11 AM, Alex Granov  wrote:

> Dear Giseppe
>
> Thank you very much for your kind attention and the details were said by
> you about spin polarization of such systems.
> I am sorry for the delay to reply your comments. I was doing what proposed
> by you and Stefano to see the difference origin.
>
> so in the following we can see the results obtained:
>
> Quantum -Espresso:
>
> ecutwfc = 70, ecutrho = 600,   (the cutoff has been increased as proposed
> by Stefano)
> Re 186.207  Re.pbe-mt_fhi.UPF
> O  15.999   O.pbe-rrkjus.UPF
> C 12.000C.pbe-rrkjus.UPF
> H 1.000 H.pbe-rrkjus.UPF
> I 126.90   I.pbe-mt_fhi.UPF
> P  30.9737  P.pbe-mt_fhi.UPF
>
> E=  -312.61421481 Ry (spin-unpolarized)
> E=  -312.66455244 Ry (spin-polarized, total magnetization=4.00 Bohr
> mag/cell
>
>
> Firefly (Quantum Chemistry Code):
>
> B3LYP/6-31++G**:P,C,O,H; LANL2DZ:Re,I  (the system optimized using this
> method)
>
> E (S=0) = -1202.07856 Hartree
> E (S=1) = -1202.06949
> E (S=2) = -1202.04809
>
> B2PLYP/6-31++G**:P,C,O,H; LANL2DZ:Re,I (the energy of previous step was
> modified by adding the MP2 part as proposed by Giseppe)
>
> E (S=0) = -1199.826275 Hartree
> E (S=1) = -1199.825679
> E (S=2) = -1199.820273
>
>
> As still could be seen the plane-wave calculation shows that the
> spin-polarized system is the ground state and quantum chemistry calculation
> using Gaussian-like basis sets shows the trend conversely.
>
>
> -
> Alex Granov
> ?? ??-???  (MIPT)
> Moscow, Russia
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Jia Chen
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140109/af3845e4/attachment.html
 

[Pw_forum] spin polarization of a organo-metallic compound

[Jia Chen]

Dear Giuseppe,

You are thinking about coupling between magnetic moments. I just wanted to
know if hybrid functional could have non-magnetic ground state, when GGA or
LDA has magnetic ground state. I would like to comment on the difference
between B3LYP and DFT+U. Basically, DFT+U is DFT+Hartree Fock for selected
orbitals and hybrid functional is a mixture of DFT and Hartree. So, it is
not surprising, sometimes, they show similar physics.

Cheers
Jia


On Fri, Jan 3, 2014 at 6:12 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Jia
> One last (at least for now...) word, which perhaps deserves to be
> written. Let us focus on excess electrons in transition metal oxides
> (only because I've studied them for long). If you create an O vacancy
> in Ti(IV)O2 the missing O atom lets back two excess electrons. If you
> perform a conventional DFT (i.e., PBE) calculation the two excess
> electrons are delocalized in the conduction band and the total
> magnetization is 0 muB. Here the delocalization (self interaction,
> double counting, ...) error spread "little pieces of electron" around
> all the supercell. Both EXX and DFT+U methods localize the electrons
> on two Ti(III) sites neighbouring the missing O because they tend to
> linearize the E(N) vs N curve and, therefore, to create a (correct)
> derivative discontinuity at integer N values in the E(N) curve. They
> also can provide high-spin solutions, and in this regard you are
> right: the correction of delocalization errors by EXX can provide high
> spin results. Regarding the O vacancy, my DFT+U result is a supercell
> with two unpaired electrons on the two Ti(III) sites. They can be
> antiferromagnetically (S=1) or ferromagnetically (S=3) coupled,
> slightly depending on U values, convergence, ...: in chemical language
> they have therefore always the highest multiplicity of electrons, and
> the high-spin and broken-symmetry solutions are very close in energy,
> so close that I'm not really sure about the lowest one, because I've
> not pushed down the forces on nuclei at very very low values. There
> are several papers by Pacchioni, Di Valentin and Selloni where the O
> vacancy has been investigated by using B3LYP in a periodic GTO
> approach. Of course I've not got them here with me, but I (faintly)
> remember that the low-spin solution (two electrons coupled on the same
> Kohn-Sham orbital shared between the same two Ti(III) centers) was
> competitive in energy with the open-shell one far more than in my
> DFT+U calculations, and this fact involves the static correlation
> problem discussed before. The differences between the DFT+U and B3LYP
> total density distributions were minimal, so which is the "correct"
> solution? In my opinion these problems are among the most interesting
> challenges for dft, and I would be very glad to test some mp2 trick on
> correlation like B2PLYP in plane wave calculations...
> Sorry for the long answers, and Happy New Year to you!
> G.
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting Jia Chen :
>
> > Dear Giuseppe,
> >
> > It is very nice of you to provide so much information! It is certainly
> much
> > more to this question than I thought earlier. Thank you very much and
> Happy
> > New Year.
> >
> > Cheers
> > Jia
> >
> >
> > On Fri, Jan 3, 2014 at 4:27 PM, Giuseppe Mattioli <
> > giuseppe.mattioli at ism.cnr.it> wrote:
> >
> >>
> >> Dear Jia
> >> Sorry, I'm not at my usual desktop, and I cannot therefore access to
> >> the whole of my data base. But I can recall by heart this paper
> >> Scherlis, Cococcioni, Sit and Marzari; J. Phys. Chem. B 2007, 111,
> >> 7384-7391
> >> which investigates the spin states of the well known iron(II)
> >> porphyrin and of some of its (Fe(II) and Fe(III)) derivatives. In that
> >> case a tendency to stabilize lower-spin states is reported (i.e. in
> >> the case of the imidazole or chloride ligated molecules triplet and
> >> quartet states arise at the b3lyp level, respectively, as opposite to
> >> the expected quintet and sextet states. I've performed calculations
> >> (partly unpublished, partly published here,that is, actually, not very
> >> visible...)
> >> Macroheterocycles 2011 4(3) 161-163
> >> on different mono and di-iron porphyrin and phthalocyanine complexes.
> >> For instance, in the case of the Fe(III) azide and chloride porphyrins
> >> I've obtained a sextet spin-state in the case of DFT+U(Fe=4.0 eV, with
> >> Quantum ESPRESSO) and B2PLYP/def2-TZVPP (with the ORCA package), and a
> >> quartet spin-state in the case of B3LYP/d

[Pw_forum] spin polarization of a organo-metallic compound

[Jia Chen]

Dear Giuseppe,

It is very nice of you to provide so much information! It is certainly much
more to this question than I thought earlier. Thank you very much and Happy
New Year.

Cheers
Jia


On Fri, Jan 3, 2014 at 4:27 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Jia
> Sorry, I'm not at my usual desktop, and I cannot therefore access to
> the whole of my data base. But I can recall by heart this paper
> Scherlis, Cococcioni, Sit and Marzari; J. Phys. Chem. B 2007, 111,
> 7384-7391
> which investigates the spin states of the well known iron(II)
> porphyrin and of some of its (Fe(II) and Fe(III)) derivatives. In that
> case a tendency to stabilize lower-spin states is reported (i.e. in
> the case of the imidazole or chloride ligated molecules triplet and
> quartet states arise at the b3lyp level, respectively, as opposite to
> the expected quintet and sextet states. I've performed calculations
> (partly unpublished, partly published here,that is, actually, not very
> visible...)
> Macroheterocycles 2011 4(3) 161-163
> on different mono and di-iron porphyrin and phthalocyanine complexes.
> For instance, in the case of the Fe(III) azide and chloride porphyrins
> I've obtained a sextet spin-state in the case of DFT+U(Fe=4.0 eV, with
> Quantum ESPRESSO) and B2PLYP/def2-TZVPP (with the ORCA package), and a
> quartet spin-state in the case of B3LYP/def2-TZVPP (always with ORCA).
> More examples: there is an interesting family of Co(III) complexes
> investigated by several authors (including me). You can find several
> structures in the supporting information of
> Li and Siegbahn; J. Am. Chem. Soc. 2013, 135, 13804?13813
> In the case of the tetranuclear Co(III) complex both B3LYP and
> DFT+U(Co=5.9 eV,O=2.0 eV) indicate a low spin (S=1) result as the most
> stable configuration. I've published some results, obtained at a
> restricted open-shell level on the tetranuclear (something in the SI)
> and (mainly) on larger complexes here
> Mattioli et al.; J. Am. Chem. Soc. 2013, 135, 15353?15363
> The interesting thing (and still under investigation) is that in
> larger Co(III)-oxo clusters the peripheral Co atoms seem not to couple
> in a low-spin fashion with the other ones, when investigated at DFT+U
> level, as opposite to the B3LYP case. If you are interested I can send
> you some more details offline (after tuesday, however). A very similar
> tetranuclear Ni-oxo compound has been investigated here
> Cao et al.; PRL 100, 167206 (2008)
> And a very complex antiferromagnetically-coupled (or broken-symmetry,
> if you prefer) high-spin has been spotted by DFT+U(Ni,O), and
> confirmed by comparison of calculated and measured coupling constants J.
>
> This said, the world of open shell transition metal complexes is vast,
> and of course there is something that does not fit in my previous
> simple solution to Alex's problem. On the other hand, the fact that if
> you stretch an H2 molecule and use EXX you will obtain overcoupling of
> electrons is a matter of fact. Anyway, we may discuss again (after
> next tuesday...) the properties of further compounds.
>
> All the best
>
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Giuseppe
>
>
>
>
>
> Quoting Jia Chen :
>
> > Dear Giuseppe Mattioli,
> >
> > It is quite surprising for me, that hybrid functional actually
> > overestimates stability of low-spin solution. I know a compound ,for
> > which, hybrid functional overestimates stability of high-spin solution.
> Do
> > you know any published papers with examples of hybrid functional favours
> > low-spin? Thank you very much!
> >
> > Bests
> > Jia
> >
> >
> > On Fri, Jan 3, 2014 at 2:13 PM, Giuseppe Mattioli <
> > giuseppe.mattioli at ism.cnr.it> wrote:
> >
> >>
> >> Dear Alex
> >> Paolo is right, of course. Check the convergence on the Re PP first.
> >> I would add a few words anyway. Hybrid DFT/HF functionals like B3LYP
> >> are pretty useful, but in the case of open-shell systems there are
> >> some known limitations. See the very interesting paper by Cohen
> >> (Science Vol. 321 no. 5890 pp. 792-794). The HF exchange term added to
> >> the DFT xc kernel leads to an overcoupling of electron pairs and,
> >> therefore, to an overestimate of the stability of low-spin solutions.
> >> Chemists usually call it a "static correlation" error. As we could
> >> spend years in discussing such an issue, I feel to suggest two simple
> >> tests: try to perform a B2PLYP calculation (if you can afford it) with
> >> your GTO package. The MP2 treatment of B3LYP correlation is supposed
> >> to 

[Pw_forum] spin polarization of a organo-metallic compound

[Jia Chen]

Dear Giuseppe Mattioli,

It is quite surprising for me, that hybrid functional actually
overestimates stability of low-spin solution. I know a compound ,for
which, hybrid functional overestimates stability of high-spin solution. Do
you know any published papers with examples of hybrid functional favours
low-spin? Thank you very much!

Bests
Jia


On Fri, Jan 3, 2014 at 2:13 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Alex
> Paolo is right, of course. Check the convergence on the Re PP first.
> I would add a few words anyway. Hybrid DFT/HF functionals like B3LYP
> are pretty useful, but in the case of open-shell systems there are
> some known limitations. See the very interesting paper by Cohen
> (Science Vol. 321 no. 5890 pp. 792-794). The HF exchange term added to
> the DFT xc kernel leads to an overcoupling of electron pairs and,
> therefore, to an overestimate of the stability of low-spin solutions.
> Chemists usually call it a "static correlation" error. As we could
> spend years in discussing such an issue, I feel to suggest two simple
> tests: try to perform a B2PLYP calculation (if you can afford it) with
> your GTO package. The MP2 treatment of B3LYP correlation is supposed
> to correct part of the static correlation error. Otherwise, try to
> perform a DFT+U calculation with the U correction applied (possibly in
> a self-consistent fashion, see the many related papers by Cococcioni,
> De Gironcoli, Kulik, Marzari, and mine) to the Re 5d shell (I did
> never use Re... Are the 4f electrons embedded in the pseudo?). The
> on-site DFT+U method is supposed to be free from sce, or, better, less
> affected than its parent DFT functional. If you obtain a high-spin
> solution with one of these methods, there are sound reasons, in my
> opinion, to trust that it is a stable solution...
> HTH
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting Alex Granov :
>
> > Hi
> > We are studying an organo-metallic compound which contains 3 Benzene
> > rings, phosphorous, oxygen, Iodine, and rhenium atoms.Our quantum
> > chemistry study using B3LYP/6-31+G* (Gaussian basis set) shows that
> > the ground state of the system is singlet (spin -unpolarized). We
> > attempted to optimize this structure using quantum espresso to
> > calculate some other electronic properties. Then surprisingly we
> > found that the spin-polarized system is more stable than the
> > spin-unpolarized one in contrast with our quantum chemistry study.
> > In the following you can see my input file and I wonder whether
> > there is something wrong in the input that made the very noticeable
> > contrast. I appreciate your comments to understand the issue and
> > solve it in advance.
> > q/e input:calculation='relax',
> > restart_mode='from_scratch',prefix='Re-Be',pseudo_dir =
> > './pseudo/',outdir='./tmp/',tprnfor=.t. ,
> > etot_conv_thr=1.0D-4,forc_conv_thr=1.0D-3,nstep=300,
> > dt=10, / ibrav= 8, a=20, b=20, c=20,  nat=37, ntyp=6,
> >ecutwfc = 30, ecutrho = 300, occupations='smearing',
> > smearing='marzari-vanderbilt', degauss=0.005,nspin=2 ,
> > starting_magnetization(1)=1 ,starting_magnetization(2)=1 ,
> > starting_magnetization(3)=1 , starting_magnetization(4)=1 ,
> > starting_magnetization(5)=1 , starting_magnetization(6)=1 , /
> > conv_thr = 1.0d-6,mixing_beta=0.2,
> > mixing_mode=local-TF, /   ion_dynamics="bfgs",  upscale=100.0D0
> > ,/ATOMIC_SPECIESRe 186.207  Re.pbe-hgh.UPFO  15.999
> > O.pbe-rrkjus.UPFC 12.000C.pbe-rrkjus.UPFH 1.000
> > H.pbe-rrkjus.UPFI 126.90   I.pbe-n-rrkjus_psl.0.2.UPFP  30.9737
> > P.pbe-n-van.UPFK_POINTS {gamma}
> >
> > -Alex
> > Granov?? ??-???  (MIPT)Moscow, Russia
>
>
> --
> 
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> 
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Jia Chen
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20140103/990ead7d/attachment.html
 

[Pw_forum] scf calculation stops at starting wfc ...

[Jia Chen]

Hello,

1000 states with 100Ry as cutoff. I guess you really need to wait for a
while...


On Wed, May 15, 2013 at 7:28 PM, Yong Xue  wrote:

> Dear All
> I am doing a relax calculation for a system composed of Na, Si, and O.
> However, the calculations stops printing any results though it is still in
> running.
>
> The last line in the output file:
>
>  starting charge  886.76971, renormalised to 1024.0
>  Starting wfc are 1232 atomic wfcs
>
> here is my input:
>
> 
>
> calculation = 'relax'
>
> restart_mode = 'from_scratch'
>
> pseudo_dir = './'
>
> outdir = './scratch/'
>
> prefix = 'Na4SiO4-300k_glass'
>
> etot_conv_thr = 1e-5
>
> forc_conv_thr = 1e-3
>
> tstress = .true.
>
> tprnfor = .true.
>
> /
>
> 
>
> ibrav = 0
>
> celldm(1) = 1.889
>
> nat = 144
>
> ntyp = 3
>
> ecutwfc = 100
>
> nosym = .false.
>
> /
>
> 
>
> electron_maxstep = 200
>
> diagonalization='david'
>
> startingpot = 'atomic'
>
> startingwfc = 'atomic'
>
> mixing_mode = 'plain'
>
> conv_thr = 1.0d-8
>
> /
>
> 
>
> ion_dynamics = 'bfgs'
>
> pot_extrapolation = 'atomic'
>
> wfc_extrapolation = 'none'
>
> /
>
> ATOMIC_SPECIES
>
>  O 15.9994 O.pbe-tm-gipaw.UPF
>
> Na 28.086 Na_hard_pbe-20090916.UPF
>
> Si 28.086 Si.pbe-tm-gipaw.UPF
>
> CELL_PARAMETERS (alat)
>
> 8.997127919581955 -6.324877651395790 -0.850851588232427
>
> 0.000 12.030047148094420 -3.025645546360610
>
> 0.000 0.000 16.843099594116211
>
> ATOMIC_POSITIONS (crystal)
> thanks
>
> Xue
> --
> Ms. Xue  Yong(??)
> Department of Physics and Engineering Physics
> University of Saskatchewan
> 116 Science Place
> Saskatoon, SK S7N 5E2
> Canada
> Tel: +1 306 261 2369
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Jia Chen
Graduate student of Department of Chemistry, Princeton University
-- next part --
An HTML attachment was scrubbed...
URL: 
http://pwscf.org/pipermail/pw_forum/attachments/20130515/b195105b/attachment.html
 

[Pw_forum] phonon calculation in finite temperature

[Jia Chen]

Dear Wang Wei,

You can do that by running a MD at finite temperature, then analyzing
the trajectory.

Bests

On Mon, Mar 25, 2013 at 12:11 AM, wangwei  
wrote:
> Dear,
> Whether the phonon calculation can be run in finite temperature by pwscf
> program? And how to set the temperature?
>
> With best regards and thanks for any reply!
>
> W. Wang
> Huaibei Normal University
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Jia Chen
webpage: www.princeton.edu/~jiachen

[Pw_forum] failure in trying to compute U

[Jia Chen]

Hi Jose,

You may use ! instead of # in your input.

bests

On Wed, Jan 2, 2013 at 12:35 PM, "Jos? C. Conesa"  
wrote:
> #



-- 
Jia Chen
webpage: www.princeton.edu/~jiachen

[Pw_forum] pbe with norm conserving pp convergence problem

[Jia Chen]

O norm-conserving usually need 70Ry, since you have d electrons in
your system, they may require higher cutoff. Some people calculate
lattice constants to justify their choice of cutoff, but It finally
depends on what do you study. Not much more I can say about it...

On Mon, Sep 10, 2012 at 9:48 PM, Peng Chen  wrote:
> Dear Jia,
>
> I checked those pp and there are not recommended cutoffs. When I use
> occupation=fixed, the results are similar as those from occupation=smearing
> (reach minimum at 80 Ry) . And the scf doesn't converge when ecutwfc=60 Ry.
>
> Ecutwfc   energy total force
> 50 -1129.7209 0.7937
> 60 no  convergence
> 70 -1136.6081 0.7066
> 80 -1137.3776 0.7059
> 90 -1137.3342 0.6997
> 100 -1136.9523 0.7056
>
> On Mon, Sep 10, 2012 at 5:17 PM, Jia Chen  wrote:
>>
>> Dear Peng,
>>
>> For AFM case, you can set tot_magentization = 0, for FM case, you need
>> to know tot_magnetization from experiments or previous calculations.
>> Or you can use the int(absolute magnetization) from you AFM
>> calculations.
>>
>> Trying to converge total energy with respect to wave function cutoff
>> is usually not a good idea. If you just want to choose a good cutoff
>> energy for calculations, first thing you can do is to look into those
>> pseudopotentials you are using. If you can find recommended cutoffs,
>> you probably can just use the highest cutoffs in your system.
>>
>> Bests
>> Jia
>>
>> On Mon, Sep 10, 2012 at 5:02 PM, Peng Chen  wrote:
>> > Dear Dr.  Giannozzi,
>> >
>> > Thanks for your reply. I use smearing for computing the band structure
>> > in
>> > afm and fm states. It looks there is still a lot to learn. If I use
>> > occupation=fixed to calculate afm/fm states, shall I just set
>> > tot_magnetization=0 or 1?
>> >
>> > If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So
>> > the
>> > results are the same as the following, and the energy doesn't decrease
>> > monotonically. I tried to decrease degauss to 0.005 Ry, I got the
>> > similar
>> > results. What I can do to make the energy converge?
>> >
>> > ecutrho=4*ecutwfc
>> > ecutwfc energytotal force
>> > 30 -1086.672528 1.335253
>> > 40 -1119.972723 0.690327
>> > 50 -1129.97 0.690484
>> > 60 -1134.622157 0.640747
>> > 70 -1136.892534 0.617201
>> > 80 -1137.666471 0.616635
>> > 90 -1137.620919 0.610216
>> > 100 -1137.238099 0.615361
>> > 110 -1136.89911 0.62063
>> > 120 -1136.866006 0.622763
>> >
>> > On Mon, Sep 10, 2012 at 3:45 PM, Paolo Giannozzi
>> > 
>> > wrote:
>> >>
>> >>
>> >> On Sep 10, 2012, at 16:35 , Peng Chen wrote:
>> >>
>> >> > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving
>> >> > pp from pslibrary. But the energy related with ecutwfc is not
>> >> > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix
>> >> > ecutrho=320 Ry and increase  ecutwfc, it starts to decrease
>> >> > monotonically. I am not sure if the system reaches the convergence
>> >> > at ecutwfc=80 Ry.
>> >> > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3)
>> >>
>> >> if it is an insulator, why are you using smearing? Apart from this:
>> >> with norm-conserving PP, ecutwfc is the only parameter defining
>> >> the basis set. You should not set ecutrho.
>> >>
>> >> P.
>> >> ---
>> >> Paolo Giannozzi, Dept of Chemistry,
>> >> 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://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> >
>> > --
>> >   Best Regards.
>> > Peng
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>>
>>
>>
>> --
>> Jia Chen
>> webpage: www.princeton.edu/~jiachen
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> --
>   Best Regards.
> Peng
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Jia Chen
webpage: www.princeton.edu/~jiachen

[Pw_forum] pbe with norm conserving pp convergence problem

[Jia Chen]

Dear Peng,

For AFM case, you can set tot_magentization = 0, for FM case, you need
to know tot_magnetization from experiments or previous calculations.
Or you can use the int(absolute magnetization) from you AFM
calculations.

Trying to converge total energy with respect to wave function cutoff
is usually not a good idea. If you just want to choose a good cutoff
energy for calculations, first thing you can do is to look into those
pseudopotentials you are using. If you can find recommended cutoffs,
you probably can just use the highest cutoffs in your system.

Bests
Jia

On Mon, Sep 10, 2012 at 5:02 PM, Peng Chen  wrote:
> Dear Dr.  Giannozzi,
>
> Thanks for your reply. I use smearing for computing the band structure in
> afm and fm states. It looks there is still a lot to learn. If I use
> occupation=fixed to calculate afm/fm states, shall I just set
> tot_magnetization=0 or 1?
>
> If I didn't set ecutrho, the default value of ecutrho is 4*ecutwfc. So the
> results are the same as the following, and the energy doesn't decrease
> monotonically. I tried to decrease degauss to 0.005 Ry, I got the similar
> results. What I can do to make the energy converge?
>
> ecutrho=4*ecutwfc
> ecutwfc energytotal force
> 30 -1086.672528 1.335253
> 40 -1119.972723 0.690327
> 50 -1129.97 0.690484
> 60 -1134.622157 0.640747
> 70 -1136.892534 0.617201
> 80 -1137.666471 0.616635
> 90 -1137.620919 0.610216
> 100 -1137.238099 0.615361
> 110 -1136.89911 0.62063
> 120 -1136.866006 0.622763
>
> On Mon, Sep 10, 2012 at 3:45 PM, Paolo Giannozzi 
> wrote:
>>
>>
>> On Sep 10, 2012, at 16:35 , Peng Chen wrote:
>>
>> > I tried to calculate an insulator Ni3V2O3 using pbe norm conserving
>> > pp from pslibrary. But the energy related with ecutwfc is not
>> > converged. It reaches minimum at ecutwfc=80 Ry. But when I fix
>> > ecutrho=320 Ry and increase  ecutwfc, it starts to decrease
>> > monotonically. I am not sure if the system reaches the convergence
>> > at ecutwfc=80 Ry.
>> > (smearing=mv, Degauss=0.01 Ry and kpoints = 4 4 3)
>>
>> if it is an insulator, why are you using smearing? Apart from this:
>> with norm-conserving PP, ecutwfc is the only parameter defining
>> the basis set. You should not set ecutrho.
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of Chemistry,
>> 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://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> --
>   Best Regards.
> Peng
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Jia Chen
webpage: www.princeton.edu/~jiachen

[Pw_forum] Density of states

[jia chen]

Dear Peng,

Regarding to your first question, I don't think you can plot Fermi
surface for insulators, since there is no states at fermi level. The
second one, in my opinion, you probably don't want to shift spin down
level along because relative positions of spin up and down is
meaningful and Fermi energy is uniquely defined for the whole system.

Bests
Jia

On Fri, Sep 7, 2012 at 1:16 PM, Peng Chen  wrote:
> Dear All,
>
> I calculated the total density of states (in the attachment) for both afm
> and fm states of an insulator. I shifted the curves so that the band gap
> starts at 0 eV. In the top figure, the Fermi energy obtained from the scf
> calculation falls between the gap. So if I plot Fermi surface, can I get
> reliable result? In the bottom figure, I shifted the spin down DOS of fm
> state so that it can match with the spin down DOS of afm state. I am not
> sure if that is the right way to show the DOS difference of these two
> states.
>
> Another question is about the accuracy of calculation. In the scf
> calculation, I made the total energy converged within 0.001 Ry with related
> to the ecutwfc, degauss, kpoints...   Then I did band structure calculation.
> Can I say the error of calculated band energy is within 0.001 Ry?
>
>
>
>   Best Regards.
> Peng
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Jia Chen
webpage: www.princeton.edu/~jiachen

[Pw_forum] equilibrium lattice constant of magnetite

[Jia Chen]

Hi,

You need to figure out numbers of each atomic specie and positions of each
atom, ibrav = 2 only gives you three fcc lattice vectors. I don't think it
implies fd3m space group.

Bests
Jia

On Mon, Aug 6, 2012 at 10:42 AM, Abolore Musari  wrote:

> Thanks so much Jia
> But Sir the atomic positions in the input is for 3 atoms, should l leave
> the atomic position and change the number of atom or my atomic position is
> wrong??
> thanks
> Musari A. A
> UNAAB Nigeria
>
>
> On Mon, Aug 6, 2012 at 3:34 PM, jia chen  wrote:
>
>> Dear Abolore Musari,
>>
>> I guess the number of atoms should be 14, instead of 3.
>>
>> Regards
>> Jia
>>
>> On Mon, Aug 6, 2012 at 10:24 AM, Abolore Musari wrote:
>>
>>> Dear QE users
>>> Sir, I am try to find the lattice constant of magnetite (Fe3O4) which is
>>> a spinel ferrimagnetic material. The expt lattice constant was 15.87 and I
>>> have been trying to find the equilibrium lattice constant (celldm(1))
>>> between 15.80 - 16.00 and all i get is a straight line graph instead of the
>>> usual exponential curve graph. I have tried all l could most esp with
>>> starting_magnetization but the results are the same. My input is pasted
>>> below pls help me to get the appropriate graph.
>>> The kind of the graph I got is attached.
>>> Thanks
>>>
>>> 
>>> calculation = 'scf',
>>> restart_mode ='from_scratch',
>>> prefix = 'Fe3O4',
>>> pseudo_dir = '/home/abolore/Programs/Pseudos/',
>>> outdir = './tmp/'
>>>  /
>>>  
>>> ibrav = 2,
>>> celldm(1)= $15.80-16.00,
>>> nat = 3,
>>> ntyp = 3,
>>> ecutwfc = 40,
>>> ecutrho = 400,
>>> starting_magnetization(1) = 0.7,
>>> starting_magnetization(2) = -0.5,
>>> starting_magnetization(3) = 0.0,
>>> nspin = 2,
>>> occupations='smearing',
>>> smearing='gaussian',
>>> degauss = 0.05,
>>>  /
>>>  
>>>diagonalization = 'david',
>>>mixing_mode = 'plain',
>>>mixing_beta = 0.7
>>>  /
>>> ATOMIC_SPECIES
>>> Fe1 55.845   Fe.pz-nd-rrkjus.UPF
>>> Fe2 55.845  Fe.pz-nd-rrkjus.UPF
>>>  O  16.000  O.pz-rrkjus.UPF
>>>
>>> ATOMIC_POSITIONS
>>> Fe1 0.125  0.125  0.125
>>> Fe2 0.500  0.500  0.500
>>> O0.2548 0.2548 0.2548
>>>
>>> K_POINTS (automatic)
>>>   8 8 8 1 1 1
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>> --
>> Jia Chen
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120806/e02bd38b/attachment-0001.htm
 

[Pw_forum] equilibrium lattice constant of magnetite

[jia chen]

Dear Abolore Musari,

I guess the number of atoms should be 14, instead of 3.

Regards
Jia

On Mon, Aug 6, 2012 at 10:24 AM, Abolore Musari  wrote:

> Dear QE users
> Sir, I am try to find the lattice constant of magnetite (Fe3O4) which is a
> spinel ferrimagnetic material. The expt lattice constant was 15.87 and I
> have been trying to find the equilibrium lattice constant (celldm(1))
> between 15.80 - 16.00 and all i get is a straight line graph instead of the
> usual exponential curve graph. I have tried all l could most esp with
> starting_magnetization but the results are the same. My input is pasted
> below pls help me to get the appropriate graph.
> The kind of the graph I got is attached.
> Thanks
>
> 
> calculation = 'scf',
> restart_mode ='from_scratch',
> prefix = 'Fe3O4',
> pseudo_dir = '/home/abolore/Programs/Pseudos/',
> outdir = './tmp/'
>  /
>  
> ibrav = 2,
> celldm(1)= $15.80-16.00,
> nat = 3,
> ntyp = 3,
> ecutwfc = 40,
> ecutrho = 400,
> starting_magnetization(1) = 0.7,
> starting_magnetization(2) = -0.5,
> starting_magnetization(3) = 0.0,
> nspin = 2,
> occupations='smearing',
> smearing='gaussian',
> degauss = 0.05,
>  /
>  
>diagonalization = 'david',
>mixing_mode = 'plain',
>mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
> Fe1 55.845   Fe.pz-nd-rrkjus.UPF
> Fe2 55.845  Fe.pz-nd-rrkjus.UPF
>  O  16.000  O.pz-rrkjus.UPF
>
> ATOMIC_POSITIONS
> Fe1 0.125  0.125  0.125
> Fe2 0.500  0.500  0.500
> O0.2548 0.2548 0.2548
>
> K_POINTS (automatic)
>   8 8 8 1 1 1
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Jia Chen
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120806/a31926f6/attachment.htm
 

[Pw_forum] Help: About spin-polarization

[Jia Chen]

Hi Huazhong,

Only problem I can spot is that the smearing is a little bit too large.
Room temperature is only 23meV, degauss = 0.002Ry would be more reasonable.
I guess the situation is that the single electron should be a d state of
Ti, but PBE functional makes it a delocalized state and the system becomes
metallic, then big smearing completely eliminates magnetization... Just my
guess...

On Thu, May 17, 2012 at 9:58 PM, Huazhong Liu  wrote:

> Dear all,
>  I have got a problem of spin-polarization calculation. I put one H
> atom onto the stoichiometric TiO2 surface. I think that is must have
> magnetic properties after I optimized the adsorption system. But I didn't
> find the magnetism in the system after the calculation. Here are the
> parameters which set for spin-polarization calculation:
> ...
>  /
>  
> ibrav=..
> nat=49  , ntyp=3,
> nspin=2,
> starting_magnetization(1)= 0.5
> starting_magnetization(2)= 0.5
> starting_magnetization(3)= 0.5
> ecutwfc=30.0,
> ecutrho=300.0,
> occupations='smearing', smearing='gauss', degauss=0.02,
>  /
> ATOMIC_SPECIES
>  Ti   47.867   Ti.pbe-sp-van_ak.UPF
>  O15.9994  O.pbe-van_ak.UPF
>  H1.00794  H.pbe-van_ak.UPF
> ...
>
> I got the result as below:
>   The total energy is the sum of the following terms:
>
>  one-electron contribution =  -12795.07240972 Ry
>  hartree contribution  =6472.21004247 Ry
>  xc contribution   =-456.66736582 Ry
>  ewald contribution=3879.97911645 Ry
>  smearing contrib. (-TS)   =  -0.01329486 Ry
>
>  total magnetization   = 0.00 Bohr mag/cell
>  absolute magnetization= 0.00 Bohr mag/cell
>
>  convergence has been achieved in  10 iterations
> ..
>
> Will you please find any problem in my parameters? Why I can not get the
> magnetism of the system?  Thank you!
>
> regards,
> Huazhong Liu
>
>
>
> _______
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120518/ff38a13f/attachment.htm
 

[Pw_forum] Errors in PS-KS equation

[jia chen]

Sorry, there is a mistake in the input in last email. The last line should
be
3D  3  2  2.00  0.00  1.30  1.30
Without this mistake, I am still not able to make a pseudopotential without
Errors in PS-KS equation.

On Fri, May 11, 2012 at 12:12 AM, jia chen  wrote:

> Hello Everyone,
>
> I am trying to make a norm-conserving pseudopotential of Ti with sp
> semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I
> played around cutoffs a lot, but failed to find a way out. Following is my
> input file, any idea or comment will be appreciated.
>
>  
>title='Ti',
>zed=22,
>rel=1,
>config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0',
>iswitch=3,
>dft='pbe'
>  /
>  
>pseudotype=2,
>file_pseudopw='Ti.pbe-nc-tm.UPF',
>author='TM',
>lloc=2,
>nlcc=.true.,
>tm=.true.
>  /
> 5
> 3S  1  0  2.00  0.00  1.00  1.00
> 3P  2  1  6.00  0.00  1.20  1.20
> 4S  4  0  2.00  0.00  1.30  1.30
> 4P  5  1  0.00  0.00  1.80  1.80
> 3D  3  2  1.00  0.00  1.30  1.30
>
>
> --
> Jia Chen
>
>
>


-- 
Jia Chen
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120511/1a26b3b6/attachment.htm
 

[Pw_forum] Errors in PS-KS equation

[jia chen]

Hello Everyone,

I am trying to make a norm-conserving pseudopotential of Ti with sp
semicore. But I kept getting "Errors in PS-KS equation" from ld1.x. I
played around cutoffs a lot, but failed to find a way out. Following is my
input file, any idea or comment will be appreciated.

 
   title='Ti',
   zed=22,
   rel=1,
   config='[ne] 3s2.0 3p6.0 3d2.0 4s2.0 4p0.0',
   iswitch=3,
   dft='pbe'
 /
 
   pseudotype=2,
   file_pseudopw='Ti.pbe-nc-tm.UPF',
   author='TM',
   lloc=2,
   nlcc=.true.,
   tm=.true.
 /
5
3S  1  0  2.00  0.00  1.00  1.00
3P  2  1  6.00  0.00  1.20  1.20
4S  4  0  2.00  0.00  1.30  1.30
4P  5  1  0.00  0.00  1.80  1.80
3D  3  2  1.00  0.00  1.30  1.30


-- 
Jia Chen
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120511/0ac21e90/attachment.htm
 

[Pw_forum] electrostatic potential in CP calculation

[jia chen]

Hello All,

I am trying to calculate the work function based on CP calculation. In
order to do that, I need to figure out the electrostatic potential
corresponding to cp eigenvalues in real space. I tried PP post possessing,
but the result looks consistent with pwscf, but cp eigenvalues present a
shift. I also tried to print out variable vpot, but it looks not like
electrostatic potential. I hope some one here has experience dealing with
this problem, or some one knows the origin of eigenvalue shift between cp
and pwscf and how to calculation that. Thank you in advance.

Best Wishes
-- 
Jia Chen
Chemistry Department
Princeton University
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20120403/3f348578/attachment.htm
 

[Pw_forum] question about input files in pseudopotential library

[Jia Chen]

I see, really appreciate it.

On Thu, Nov 17, 2011 at 5:05 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> In data 17 novembre 2011 alle ore 22:21:01, Jia Chen
>  ha scritto:
> > As far as I know,  tm=.true. means the pseudopotential is in
> > *Troullier-Martins form.
> > But I guess the intention of this input file is to make USPP in RRKJ
> > form, and I havn't seen many USPP in **Troullier-Martins form. I wonder
> > it is my misunderstanding or a small mistake in the input file. Thank
> > you very much.*
>
> Ultra-soft pesudopotentials are build on top of a very hard
> norm-conserving pseupotential; this is not the original formulation by
> Vanderbilt, but as far as I know, widely used and accepted nowadays.
>
> In this specific case, the norm-conserving pseudo uses the
> Troullier-Martins formulation.
>
> best regards
>
>
> --
> Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/2017/5bb3c88e/attachment.htm
 

[Pw_forum] question about input files in pseudopotential library

[Jia Chen]

Thank you very much for your answer. For me, the
file_pseudopw='Br.$fct-rrkjus.UPF' is still a little bit confusing, what do
you think?

On Thu, Nov 17, 2011 at 4:49 PM, Paolo Giannozzi wrote:

>
> On Nov 17, 2011, at 22:21 , Jia Chen wrote:
> >   tm=.true.
> > [...] As far as I know,  tm=.true. means the pseudopotential
> > is in Troullier-Martins form.
>
> no, it means that the Troullier-Martins pseudization is used
> (instead of the Rabe-Rappe-Kaxiras-Joannopoulos pseudization)
> but not that the pseudopotential is generatedin the semi-local
> form (pseudotype=1)
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry,
> 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://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/2017/d6f7bf4f/attachment.htm
 

[Pw_forum] question about input files in pseudopotential library

[Jia Chen]

Dear All,

I was really happy to find the input file of pseudopotential we need in
pseudopotential library. After looking into the file, there is one thing I
don't quite understand. For example, the USPP of Bi in
pslibrary.0.2.2/us_ps_collection.job
~~

  title='Br',
  zed=35.,
  rel=$nrel,
  config='[Ar] 3d10.0 4s2.0 4p5.0 4d-2.0',
  iswitch=3,
  dft='$gfun'
/

  pseudotype=3,
  file_pseudopw='Br.$fct-rrkjus.UPF',
  author='ADC',
  lloc=2,
  which_augfun='PSQ',
  rmatch_augfun=1.6,
  nlcc=.true.,
  new_core_ps=.true.,
  rcore=1.4,
  tm=.true.
/
5
4S  1  0  2.00  0.00  1.70  1.90  0.0
...

As far as I know,  tm=.true. means the pseudopotential is in
*Troullier-Martins form.
But I guess the intention of this input file is to make USPP in RRKJ form,
and I havn't seen many USPP in **Troullier-Martins form. I wonder it is my
misunderstanding or a small mistake in the input file. Thank you very much.*
-- 
Jia Chen
Graduate Student
Dept of Chemistry
Princeton University
Princeton, NJ 08544
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/2017/64d2121e/attachment-0001.htm
 

[Pw_forum] Co Pseudopotential

[jia chen]

Hi,

I did lots of calculations by this one, works decently and I did atomic
calculation, total magnetization is 3.0.

On Mon, Aug 8, 2011 at 2:06 PM, Izaak Williamson  wrote:

> Hello everyone,
>
> I am trying to calculate the magnetic spin of Co adsorbed onto a surface.
> The literature that I am comparing my values with says the Co spin is 3/2
> from an all-electron calculation and I am getting S=1. The pseudopotential
> that I am using for Co is Co.pbe-nd-rrkjus.UPF. Is there something about
> this pseudopotential that is giving me an incorrect spin? Should I be using
> a different pseudopotential?
>
> Thanks for any help.
>
> --
> Izaak Williamson
> Research Assistant
> Physics Department
> Boise State University
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Jia Chen
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110808/76e3c5ca/attachment.htm
 

[Pw_forum] Hubbard U on Eu 4f orbitals

[jia chen]

I guess this number doesn't really matter, hope some one can confirm
or correct me, thanks you very much.

On Mon, Aug 1, 2011 at 9:49 PM, hanghui chen  
wrote:
> To whom it may concern,
>  I have a naive question. I would like to run a LSDA+U calculation on
> EuO. I checked the subroutine tabd.f90 and found that the default number of
> localized electrons for Eu 4f is 6. However, since Eu has 4f^7 5d^0 6s^2
> atomic configuration, why is the number NOT 7?
>  Thank you very much.
>
> Hanghui Chen
> Department of Physics
> Yale University
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
Jia Chen

[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?

[jia chen]

Hi Hongsheng,

You can find definitions of lattice vectors in INPUT_PW.txt and
calculate reciprocal vectors according to definition of reciprocal
vector. The name sometimes doesn't matter.

Best Wishes
jia

On Tue, Jun 28, 2011 at 8:16 PM, Hongsheng Zhao  
wrote:
> Hi all,
>
> For a set of lattice vectors used for our supercell, the corresponding
> reciprocal ?vectors may have two different forms: ?reciprocal
> CONVENTIONAL vectors and reciprocal PRIMITIVE vectors. ?In this case,
> the ? coordinates of K point used in the calculations should reference
> to reciprocal CONVENTIONAL vectors or ?reciprocal PRIMITIVE vectors?
>
> Regards.
> --
> Hongsheng Zhao 
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Jia Chen

[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.

[jia chen]

Hi Hongsheng,

The difference is 2*pi, I guess it is just a matter of convention.

Regards
jia

On Tue, Jun 28, 2011 at 9:22 AM, Hongsheng Zhao  
wrote:
> Dear Prof. Tone and others,
>
> I use pre-compiled xc-1.5.24-linux_x86-semishared.tar.gz on my Debian box.
>
> Now I use the k-path selection function to prepare k-point file used for
> pwscf. ?My system is graphene. ?The graphene.inp file is as follows:
>
> -
> ? ? 
> calculation = 'scf'
> prefix='graphene'
> pseudo_dir = './'
> outdir='./'
> tstress=.true.
> tprnfor = .true.
> forc_conv_thr=1.0d-4
> nstep=200
> /
> ? ? 
> ibrav=0
> celldm(1)=1.889726
> nat=2
> ntyp=1
> ecutwfc=36
> /
> ? ? 
> mixing_beta=0.7
> conv_thr = ?1.0d-8
> electron_maxstep=200
> /
> ? ? 
> trust_radius_max=0.2
> /
> ? ? 
> cell_dynamics='bfgs'
> /
> ATOMIC_SPECIES
> ? ?C ?12.0110 ? C.UPF
>
> CELL_PARAMETERS (alat)
> ? ?2.1314617179 ? -1.230620 ? ?0.00
> ? ?0.00 ? ?2.461240 ? ?0.00
> ? ?0.00 ? ?0.00 ? 36.918600
>
> ATOMIC_POSITIONS (crystal)
> ?C ? ? ? 0.0 ? ? 0.0 ? ? 0.0
> ?C ? ? ? 0.66671 ? ? 0.5 ? ? 0.0
> K_POINTS {automatic}
> ?4 4 4 ?1 1 1
> -
>
> I select the k-path as M --> G -->K --> M , and then generate the
> corresponding files, i.e., ?graphene.pwscf and supportInfo.kpath.
>
> In the file supportInfo.kpath, you can find the following information:
>
> -
> ? ?Selected k-points in CARTESIAN coordinates:
> ? ? ? 0.23458 ? ?0.0 ? ?0.0 ? ?M
> ? ? ? 0.0 ? ?0.0 ? ?0.0 ? ?G
> ? ? ? 0.23458 ? ?0.13543 ? ?0.0 ? ?K
> ? ? ? 0.23458 ? ?0.0 ? ?0.0 ? ?M
>
> ? ?Selected k-points in crystal coordinates:
> ? ?(with respect to RECIPROCAL-PRIMITIVE vectors)
> ? ? ? 0.5 ? ?0.0 ? ?0.0 ? ?M
> ? ? ? 0.0 ? ?0.0 ? ?0.0 ? ?G
> ? ? ? 0.3 ? ?0.3 ? ?0.0 ? ?K
> ? ? ? 0.5 ? ?0.0 ? ?0.0 ? ?M
>
> ? ?Selected k-points in crystal coordinates:
> ? ?(with respect to RECIPROCAL-CONVENTIONAL vectors)
> ? ? ? 0.5 ? ?0.0 ? ?0.0 ? ?M
> ? ? ? 0.0 ? ?0.0 ? ?0.0 ? ?G
> ? ? ? 0.3 ? ?0.3 ? ?0.0 ? ?K
> ? ? ? 0.5 ? ?0.0 ? ?0.0 ? ?M
> ---
>
> Here, I have some puzzles on the k-points in CARTESIAN coordinates obtained
> by XCrySDen. ?For example, the K point in BZ has the fractional coordinates
> as this: ( 0.3 ? ?0.3 ? ?0.0 ).
>
> And in my case, I've the lattice vectors as follows:
>
> --
> CELL_PARAMETERS (alat)
> ? ?2.1314617179 ? -1.230620 ? ?0.00
> ? ?0.00 ? ?2.461240 ? ?0.00
> ? ?0.00 ? ?0.00 ? 36.918600
> ---
>
> So, I can obtain the reciprocal lattice like this:
>
> B ^ T = 2*Pi* A ^ (-1), ?where, A and B are 3*3 matrix whose column vectors
> ?are corresponding to the real space lattice vectors and reciprocal lattice
> vectors, respectively.
>
> Thus, I obtain B as follows from within matlab:
>
> ?>> ?B= 2*pi*inv([2.1314617179 ? -1.230620 ? ?0.00;
> ? ?0.00 ? ?2.461240 ? ?0.00;
> ? ?0.00 ? ?0.00 ? 36.918600])'
>
> B =
>
> ? ? 2.9478 ? ? ? ? 0 ? ? ? ? 0
> ? ? 1.4739 ? ?2.5529 ? ? ? ? 0
> ? ? ? ? ?0 ? ? ? ? 0 ? ?0.1702
>
> So the CARTESIAN coordinates for K point ( 0.3 ? ?0.3 ? ?0.0 )
> should be:
>
> ?>> [0.3 ? ?0.3 ? ?0.0]*B
>
> ans =
>
> ? ? 1.4739 ? ?0.8510 ? ? ? ? 0
>
> As you can see, your XCrySDen gives the CARTESIAN coordinates for K point (
> 0.3 ? ?0.3 ? ?0.0 ) as follows:
>
> ? ? ? 0.23458 ? ?0.13543 ? ?0.0 ? ?K
>
> I cann't figure out what's the reason. ?Could you please give me some hints
> on this issue?
>
> Attached please find all the files mentioned above.
>
> Regards.
> --
> Hongsheng Zhao 
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
Jia Chen

[Pw_forum] geometry optiiztion of metal clusters

[jia chen]

Dear Jennifer,

For that large supercell, I think gamma point is enough.

Bests
On Mon, Mar 28, 2011 at 4:19 PM, Wohlwend,  Jennifer L CTR USAF AFMC
AFRL/RXBT  wrote:
> I?m trying to perform geometry optimization of some clusters and they are
> running extremely slow. For example a TiO2 anatase cluster of only 12 atoms
> has completed only a few self-consistent iterations after ~3 hours. I know I
> must be doing something wrong but I?ve not been able to spot it yet. For the
> TiO2 system, my input is as follows:
>
> 
>
> ?? title = Ti_relax ,
>
>  calculation = 'relax' ,
>
> ??? restart_mode = 'restart' ,
>
> ? outdir = './' ,
>
> ? wfcdir = './' ,
>
> ? pseudo_dir = '/hafs15/jen7182/espresso/pseudo/' ,
>
>  lkpoint_dir = .true. ,
>
> ?? etot_conv_thr = 1.0D-6 ,
>
> ?? forc_conv_thr = 1.0D-6 ,
>
> ?? nstep = 120 ,
>
>  tstress = .true. ,
>
>  tprnfor = .true. ,
>
> ? lberry = .false. ,
>
> ?/
>
> ?
>
> ?? ibrav = 1,
>
> ?? celldm(1) = 50.000,
>
>  nat = 12,
>
> ??? ntyp = 2,
>
>  ecutwfc = 55 ,
>
>  ecutrho = 500 ,
>
>  occupations = 'smearing' ,
>
>  degauss = 0.02D0 ,
>
> ??? smearing = 'methfessel-paxton' ,
>
> ?/
>
> ?
>
> ??? conv_thr = 1.D-8 ,
>
> /
>
> ?
>
> ??? ion_dynamics = 'bfgs' ,
>
> ? pot_extrapolation = "second_order",
>
> ? wfc_extrapolation = "second_order",
>
> ?/
>
> ATOMIC_SPECIES
>
> ??? Ti?? 47.87000? Ti.pw91-nsp-van.UPF
>
> 15.99960? O.pw91-van_ak.UPF
>
> ATOMIC_POSITIONS
>
> Ti? 0.019646921155? -0.032104589149 0.072982942110
>
> Ti? -0.053021298671 0.015633269982? 0.132549510485
>
> Ti? 0.057125188587? 0.058771047647? 0.164020158511
>
> Ti? 0.110388124153? 0.105884441223? 0.244068937730
>
> O?? -0.023076017443 -0.044401500581 0.131365372724
>
> O?? 0.035579202732? -0.080351647885 0.029496520030
>
> O?? -0.037172544158 0.018329722652? 0.066778689936
>
> O?? 0.057973293750? 0.014983392566? 0.111654528302
>
> O?? -0.014261394120 0.057693305910? 0.168967680139
>
> O?? 0.116729745829? 0.144794684381? 0.294813978638
>
> O?? 0.083638150059? 0.040575025164? 0.225871612978
>
> O?? 0.091668444256? 0.117426432280? 0.178170567176
>
> K_POINTS automatic
>
> 4 4 4?? 1 1 1
>
> Any help would be greatly appreciated!!
>
> Thank you!
>
> Jennifer
>
> Jennifer L. Wohlwend, Ph.D.
>
> Thermal Sciences and Materials Branch
>
> Materials and Manufacturing Directorate
>
> Air Force Research Laboratory
>
> 2941 Hobson Way B654 R015
>
> Wright Patterson Air Force Base, OH 45433-7750
>
> Ctr: Universal Technology Corporation
>
> Phone: (937) 656-4918
>
> Email: jennifer.wohlwend.ctr at wpafb.af.mil
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
Jia Chen

[Pw_forum] Fermi Energy Caculation

[jia chen]

Dear Pazoki,

You can calculate work function for certain surfaces in pp.

Best Wishes
Jia

On Sat, Feb 19, 2011 at 8:04 AM, meysam pazoki
 wrote:
>
>
> -- Forwarded message --
> From: meysam pazoki 
> Date: Sat, Feb 19, 2011 at 4:33 PM
> Subject: Re: Fermi Energy Caculation
> To: pw_forum at pwscf.org
>
>
> Dear xirainbow
> Thanks for your comment. Each semiconductor have a fermi energy level.
> The exact value of fermi energy (relative to vaccum level) depicts that the 
> contact of this semiconductor with Au(for example) is Schottky or ohmic.
> Or for example when this semiconductor is in contact with a Red/Ox 
> electrolyte ,what is the length of double layer ?
> This is duo to when a metal and a semiconductor are in contact, in 
> equilibrium the fermi energy of two systems should be identical(Fermi energy? 
> (with good approximation) is equal to chemical potential. Chemical potential 
> is energy of adding 1 electron to the system.In equilibrium there is no 
> electronic current between two parts. )
> But when you work with two samples in contact to each other you need to know 
> the value of fermi energy relative to vaccum.
> Best wishes
> meysam
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



--
Jia Chen

[Pw_forum] My wish about cp code: empty states

[jia chen]

Dear developers,

Firstly, I would like to thank all developers' hard work which makes
my current work possible. Then I would like to write down my wish about cp
code. I hope cp can recover the implementation of empty states, or implement
the occupation method.  I know we can do that by nscf calculations in pwscf,
but It would be really nice that this feather is in cp. I could do that in
earlier version, but it is beyond my capability in 4.2.1. I simply hope I
can get someone's attention. Really appreciate it.

Best Wishes
-- 
Jia Chen
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20110217/832aea26/attachment.htm
 

[Pw_forum] problems with converge of geometric optimization

[jia chen]

Hi Stephan,

If the only problem is bfgs, you can change ion_dynamics to damp.

Regards
-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544

[Pw_forum] ambiguous results with vc-relax

[jia chen]

sorry for interrupting you guys, I didn't follow the whole post before.
Pressure calculations need very high ecutoff. And,according to my
experience, vc-relax is supposed to be slow. So, I usually avoid vc-relax if
possible... Last but not least, I am a student, maybe very wrong. Have a
good day.

-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100824/28af1bbb/attachment-0001.htm
 

[Pw_forum] question about pseudopotential generation by ld1.x

[jia chen]

Thank you so much, I realized that it is full relativistic thing and
spin-orbital coupling is needed. I am working on element not that
heavy, so actually not so necessary for me. Thank you for telling me
anyway.

I meant spikes, sorry for confusion...

Best Wishes
Jia

On Mon, Aug 23, 2010 at 4:25 AM, Lorenzo Paulatto
 wrote:
> On Fri, 20 Aug 2010 04:29:19 +0200, jia chen  wrote:
>>First, in a example to generate Pt pseudopotential in atomic_doc, the
>> configuration of pseudo is specified as following
>> 7
>> 5D ?3 ?2 ?4.00 ?0.00 ?2.10 ?2.40 ?1.50
>> 5D ?3 ?2 ?0.00 -0.20 ?2.10 ?2.40 ?1.50
>> 5D ?3 ?2 ?4.00 ?0.00 ?2.10 ?2.40 ?2.50
>> 5D ?3 ?2 ?0.00 -0.20 ?2.10 ?2.40 ?2.50
>> 6P ?2 ?1 ?0.00 -0.00 ?3.30 ?3.30 ?0.50
>> 6P ?2 ?1 ?0.00 -0.00 ?3.40 ?3.40 ?1.50
>> 6S ?1 ?0 ?2.00 ?0.00 ?2.60 ?2.60 ?0.50
>>
>> I don't know why, for example, 5D orbitals need four lines?
>
> This is a full-relativistic pseudopotential, spin and orbital angular
> momentum are coupled to give the total angular momentum (usually referred
> to as "j")
>
>> Moreover, what does the last number (1.50, 2.50...) represent?
>
> It is the total angular momentum.
>
>> Secondly, after plotting logarithmic derivatives, I found some
>> 'sparks', both in atomic and pseudo wave functions. I would like to
>> know if this is a sign of trouble?
>
> Please define a spark, or attach a picture.
>
>> Best Wishes
>
> best regards
>
>
> --
> Lorenzo Paulatto
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www: ? http://www-int.impmc.upmc.fr/~paulatto/
>
> previously (take note of the change!):
> phd student @ SISSA ?& ?DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www: ? http://people.sissa.it/~paulatto/
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544

[Pw_forum] ambiguous results with vc-relax

[jia chen]

I did similar thing before, total energy doesn't need to converge...

On Mon, Aug 23, 2010 at 2:22 AM, Guda Karthik  wrote:
> Hi,
>
> ??? The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni
> and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations
> become very slow while using such a large kinetic energy cutoff. am I doing
> something wrong here?
>
> regards,
> Karthik
>
> On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli 
> wrote:
>>
>> please note that the two outputs that you submitted ARE NOT examples of
>> vc-relaxation but of structural relaxation of the internal coordinates
>> only. Your question is anyway legittimate...
>> Are you sure to have converged the total energy of your system with
>> respect to cutoff to a sufficient level ?
>> when comparing ?different volumes one is using different basis sets in
>> the two cases. If convergence w.r.t. cutoff is not sufficient this ?can
>> lead to sudden decreases of the energy when increasing the volume.
>>
>> stefano
>> SISSA and DEMOCRITOS
>>
>> Guda Karthik wrote:
>> > Hi,
>> >
>> > ? ? Here are the input and output files.
>> >
>> > ? ? b19_Acklatpos_new.* - original structure
>> >
>> > ? ? b19_pwscf.* - scf calculation with a structure obtained after
>> > vc-relax
>> >
>> > ? ? Please have a look if they are of help.
>> >
>> > regards,
>> > Karthik
>> >
>> > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi
>> > wrote:
>> >
>> >
>> >> On Aug 4, 2010, at 4:41 , Guda Karthik wrote:
>> >>
>> >>
>> >>> I am trying to relax an orthorhombic structure using vc-relax
>> >>> (celldofree - xyz). I start with a structure which is at a Pressure
>> >>> of -20.5 Kbar and at the end of the vc-relax I get a structure
>> >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure
>> >>> at pressure closer to zero is higher in energy than the original
>> >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements
>> >>> have been conserved during relaxation and the initial and final
>> >>> structures are the same. I am not able to make sense of this
>> >>> result. I observe this inconsistency in my B2 structure as well.
>> >>> Please help regarding this.
>> >>>
>> >> hard to help without input and output
>> >>
>> >> P.
>> >> ---
>> >> Paolo Giannozzi, Dept of Physics, University of 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://www.democritos.it/mailman/listinfo/pw_forum
>> >>
>> >>
>> >
>> >
>> >
>> >
>> > 
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
> Karthik Guda
> Graduate Student
> Materials Engineering
> Purdue University
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544

[Pw_forum] question about pseudopotential generation by ld1.x

[jia chen]

Dear All,

I am trying to generate a pseudopotential by ld1.x code in espresso. I
have two questions about this process.
First, in a example to generate Pt pseudopotential in atomic_doc, the
configuration of pseudo is specified as following
7
5D  3  2  4.00  0.00  2.10  2.40  1.50
5D  3  2  0.00 -0.20  2.10  2.40  1.50
5D  3  2  4.00  0.00  2.10  2.40  2.50
5D  3  2  0.00 -0.20  2.10  2.40  2.50
6P  2  1  0.00 -0.00  3.30  3.30  0.50
6P  2  1  0.00 -0.00  3.40  3.40  1.50
6S  1  0  2.00  0.00  2.60  2.60  0.50

I don't know why, for example, 5D orbitals need four lines? I am
confused because I think I can put quantum numbers, occupation and
match radius in one line Moreover, what does the last number
(1.50, 2.50...) represent?

Secondly, after plotting logarithmic derivatives, I found some
'sparks', both in atomic and pseudo wave functions. I would like to
know if this is a sign of trouble?  For atomic wave functions, I have
a 'spark' in deep place (negative energy), and for pseudo wave
function, I have a 'spark' at energy 0.

I appreciate any help and thank you in advance.

Best Wishes
jia

-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544

[Pw_forum] about U value determination in DFT+U calculation

[jia chen]

Dear?Gabriele Sclauzero,

Thank you so much for you help, it took me a while to test and to do
calculations. Now, I think, at least, pw can choose 3d instead of 4d
without any problem. Now I can get U values and other properties which
are reasonable even though different from results calculated from
ultrasoft pseudo-potential. I really appreciate your help.

Just one thing I would like to make sure. If offset_atom_wfc.f90 is
the only place we need to change something, I am not familiar with pw
code, I still not 100% sure everything is all rigorous right now. One
thing I noticed is that the initial guess is not correct, because the
occupation number after the first step is always 0, anyway, it is not
a big problem as long as we can get correct ground state. Thank you in
advance.

Bests
Jia

--
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544

[Pw_forum] about U value determination in DFT+U calculation

[jia chen]

Dear Gabriele Sclauzero,

Thank you so much for your help. I did an atomic calculation according to
your suggestion using that pseudo-potential. Sadly, the occupation number is
not correct.
first step
atom1   Tr[ns(na)]=   7.000
and after optimization
atom1   Tr[ns(na)]=   0.0748899

The pseudo-potential I got from website of QE named
Co.pbe-sp-mt_gipaw.UPF<http://www.pwscf.org/pseudo/1.3/UPF/Co.pbe-sp-mt_gipaw.UPF>
<http://www.pwscf.org/pseudo/1.3/UPF/Co.pbe-sp-mt_gipaw.UPF>and header of
this pseudo-potential is copied below


   0   Version Number
  Co   Element
   NC  Norm - Conserving pseudopotential
F  Nonlinear Core Correction
 SLA  PW   PBX  PBCPBE  Exchange-Correlation functional
   17.000  Z valence
 -287.58146877626  Total energy
  0.000  0.000 Suggested cutoff for wfc and rho
2  Max angular momentum component
 1193  Number of points in mesh
62 Number of Wavefunctions, Number of Projectors
 Wavefunctions nl  l   occ
   3S  0  2.00
   4S  0  0.00
   3P  1  6.00
   4P  1  0.00
   3D  2  7.00
   4D  2  0.00


According to your post, I don't think it can be any problem, but atomic
calculation I did is not correct. Can you give me further help about what
can go wrong? I looked inside offset_atom_wfc.f90, but I have no idea how to
check if pw picks right atomic wavefunction Can you give me some hints
about that? Thank you so much!

Bests
-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/20100719/78598b41/attachment-0001.htm
 

[Pw_forum] failure to restart a cp calculation from pwscf restart files in spin polarized cases

[jia chen]

Dear All,

I am trying to restart cp calculations from pwscf restart files. It
works very well in spin-unpolarized cases but fails when I need spin
polarization. Actually, I tried version 3.2, 4.1.1, 4.2, they all
suffer the same problem. I think it is a very nice feature. So, I will
be greatly appreciate if anyone can fix this problem or give me some
hint about how to make it work. Following is error message from 4.2,
hope it is helpful. Thank you in advance

#
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=-1)
# ERROR IN: iotk_scan_attr (iotk_attr.spp:453)
# CVS Revision: 1.21
# Attribute not found
name=UP
#

Regards
-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544

[Pw_forum] starting_magnetization and magnetization optimization in pwscf

[jia chen]

Dear All,

Pwscf has a very nice feature that can set initial magnetism of a
certain kind of atom by starting_magnetization. It is working very
well for me. But I would like to know more about how this is really
working in cp code, during magnetization optimization calculations. It
is too much for me to read the code to get the answer. So I would like
to give a guess of basic idea of this process.

When we start a calculation with initial atomic wave functions. Pwscf
code can give atomic occupations of spin up and down whose ratio
satisfy the value of starting_magnetization. During the calculation,
pwscf can adjust the occupation number after each diagonal step
according to orbitals energies because pwscf goes with a bunch of
empty states. Then there can be "electron flow" between spin up and
down. Basically, that's I guess how pwscf does magnetization
optimization.

Can you tell me what is the actual process pwscf goes though in this
kind of magnetization optimizations? Any comments are very welcome.
Thank you in advance.

Best Wishes
-- 
Jia Chen

Dept of Chemistry
Princeton University
Princeton, NJ 08544