[Pw_forum] QHA calculated error !
Hi, Paolo Thanks for your help.I understand now. Bests Pine 2011/9/9 Paolo Giannozzi > > On Sep 9, 2011, at 12:42 , lucking-pine wrote: > > > Zn Zn O O. > > But the phdos.in of AlAs of example is > > Al As, > > and is not > > Al Al As As. > > Why? > > wurtzite ZnO? 4 atoms per unit cell. Zincblende AlAs? > 2 atoms per unit cell. What does the code expects in > input? > > 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 > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110909/e8bf083b/attachment-0001.htm
[Pw_forum] QHA calculated error !
Hi,Paolo I get it. I change the phdos.in 0.75 Zn O to 0.75 Zn Zn O O. But the phdos.in of AlAs of example is Al As, and is not Al Al As As. Why? Could be anyone known? Bests Pine 2011/9/9 Paolo Giannozzi > > On Sep 9, 2011, at 10:47 , lucking-pine wrote: > > > forrtl: severe (24): end-of-file during read, unit 9, file /opt/ > > espresso4.2.1/QHA/Examples/ZnO/phdos.in > > it shouldn't take much to locate an error when it is so clearly > described > --- > 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 > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110909/bdbe7e00/attachment.htm
[Pw_forum] QHA calculated error !
Both terminal entering step by step and script can not be work when using 'phonon_dos.x <frequency'.And the fc file is not wrong,the dispersion cure can be obtained. So anyone could help me ? Many way I have done, but I really could find the right way. 2011/9/8 lucking-pine > > > -- Forwarded message -- > From: lucking-pine > Date: 2011/9/7 > Subject: QHA calculated error ! > To: Pw_forum at pwscf.org > > > Hi, > Recently,I want to calculated the partial_dos of phonon by QHA.Then,I > have compiled it and run examples successfully.However,I run the ZnO.fc I > calculated is failed. > The step is followed: > 1.Using ttrinp to generate K point by > ./QHA/bin/tetra.x.../QHA/bin/tetra.x > 2.Copy k point into matdy.in and then using > .../bin/matdyn.xmatdyn.out > to generate 'frequency' > 3.Using ../QHA/bin/Partial_phonon_DOS.x < phdos1.in > 4.Using ../QHA/bin/phonon_dos.x How ever, I get these information instead of runing phonon_dos.x: > natoms== 4 > irec 168 > 0.750 > forrtl: severe (24): end-of-file during read, unit 9, file > /opt/espresso-4.2.1/QHA/Examples/ZnO/phdos.in > Image PCRoutineLineSource > > phonon_dos.x 0048FCCD Unknown Unknown Unknown > phonon_dos.x 0048E7D5 Unknown Unknown Unknown > phonon_dos.x 00440F40 Unknown Unknown Unknown > phonon_dos.x 0040778F Unknown Unknown Unknown > phonon_dos.x 00406FC2 Unknown Unknown Unknown > phonon_dos.x 004232EB Unknown Unknown Unknown > phonon_dos.x 004009C1 Unknown Unknown Unknown > phonon_dos.x 004002EC Unknown Unknown Unknown > phonon_dos.x 0049B060 Unknown Unknown Unknown > phonon_dos.x 004001B9 Unknown Unknown Unknown > > Norm of the difference between old and new effective charges: > 0. > Norm of the difference between old and new force-constants: > 0.00054944988447139730 > Message from routine matdyn: > Z* not found in file ZnO.fc, TO-LO splitting at q=0 will be absent! > A direction for q was not specified:TO-LO splitting will be absent > > > > > > > > > > But I have the phdos.in file.And I try to replace the frequency file using > the file of example of AlAs,the the 'phonon_dos.x ' can be runed. So please > what is wrong in my work. > Thanks. > Best Regards > Pine. > > > > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110909/fcc931d6/attachment.htm
[Pw_forum] problems with vc-relax
> occupations='smearing', smearing='mp',degauss=0.01 > >> >> > > >> >> > / > >> >> > > >> >> > > >> >> > > >> >> > conv_thr=1.D-6, > >> >> > > >> >> > mixing_beta=0.3D0, > >> >> > > >> >> > diago_david_ndim=2, > >> >> > > >> >> > > >> >> > > >> >> > / > >> >> > > >> >> > > >> >> > > >> >> > > >> >> > > >> >> > ion_dynamics='bfgs' > >> >> > > >> >> > > >> >> > > >> >> > / > >> >> > > >> >> > $cell > >> >> > > >> >> > cell_dynamics='bfgs', > >> >> > > >> >> > > >> >> > > >> >> > / > >> >> > > >> >> > > >> >> > > >> >> > CELL_PARAMETERS (alat) > >> >> > > >> >> > 24.064488464 0.000772242 0.0 > >> >> > > >> >> >0.0 6.503051170 0.0 > >> >> > > >> >> >0.0 0.0 8.470514812 > >> >> > > >> >> > > >> >> > > >> >> > > >> >> > > >> >> > ATOMIC_SPECIES > >> >> > > >> >> > C 12.0107 C.blyp-mt.UPF > >> >> > > >> >> > > >> >> > > >> >> > ATOMIC_POSITIONS (angstrom) > >> >> > > >> >> > C -11.330758616 -3.527803203 0.0 > >> >> > > >> >> > C -10.659793092 -1.160339161 0.0 > >> >> > > >> >> > C -12.039843315 -7.112619698 0.0 > >> >> > > >> >> > C -12.041158182 -5.732701936 0.0 > >> >> > > >> >> > C -10.941089654 -4.881442842 0.0 > >> >> > > >> >> > .. > >> >> > > >> >> > > >> >> > > >> >> > Please can anyone advice me on this? Shall I start with the new > >> >> > configuration and start relaxing again? > >> >> > > >> >> > > >> >> > > >> >> > Regards > >> >> > > >> >> > > >> >> > > >> >> > Elie Moujaes > >> >> > > >> >> > University of Nott > >> >> > > >> >> > University Park > >> >> > > >> >> > NGT 3RD > >> >> > > >> >> > > >> >> > > >> >> > ___ > >> >> > Pw_forum mailing list > >> >> > Pw_forum at pwscf.org > >> >> > http://www.democritos.it/mailman/listinfo/pw_forum > >> >> > > >> >> > > >> >> > >> >> > >> >> > >> >> -- > >> >> Dept. of Chem and Biochem, Concordia University > >> >> 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) > >> >> Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 > >> >> ___ > >> >> 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 > >> > > >> > > >> > >> > >> > >> -- > >> Dept. of Chem and Biochem, Concordia University > >> 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) > >> Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > --- > > Wu, F > > College of Chemistry and Molecular Engineering, Peking University > > -- > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Dept. of Chem and Biochem, Concordia University > 7141 Sherbrooke Ouest, Montreal, QC, Canada (H4B 1R6) > Tel: 514-848-2424-#5835 (Lab) TA office: SP175.23 > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110909/9909bc1e/attachment-0001.htm
[Pw_forum] QHA calculated error !
On Sep 9, 2011, at 12:42 , lucking-pine wrote: > Zn Zn O O. > But the phdos.in of AlAs of example is > Al As, > and is not > Al Al As As. > Why? wurtzite ZnO? 4 atoms per unit cell. Zincblende AlAs? 2 atoms per unit cell. What does the code expects in input? 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] Interatomic force constant
Dear Mr. Onaiwu, Quantum ESPRESSO can calculate IFCs from first principles, and then it has small utilities for calculating phonon dispersions from the calculated IFCs. Of course, it does not make any sense to sense to "change" the IFCs calculated from first principles, because the ICFs are the *output*, not the input, of the calculations. Once the IFCs are calculated and stored, as said, they can be used to calculated vibrational dispersions. Nothing forbids to change the calculated IFCs for further reuse, provided one knows what one is doing, and why. This being said, it seems to me that the pw forum would be the ideal arena for discussions such as the present one. For that reason, I am forwarding my reply to your enquiry to the forum as well. Best regards, Stefano Baroni On Sep 8, 2011, at 11:33 PM, Onaiwu Kingsley Nosa wrote: > Dear Stefano, > I'm presently doing a phonon calculation of graphene in my Ph.D > research. Please, I'd want to know if there is any way that the > interatomic force constant can be changed in the Quantum espresso > code. I'd be grateful of any assistance in this regard. > Kingsley Onaiwu --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110909/617f128d/attachment.htm
[Pw_forum] local density of states on parallel planes
Dear All, Hi. I was wondering if QE has a built-in function for calculating local density of states on planes. I need to get the LDOS on different planes parallel to one another. I tried to use ILDOS in post processing. However, I am not sure how possibly I can use the code to get LDOS on different parallel planes. I appreciate your help. P Shok -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110909/f4cc419e/attachment.htm
[Pw_forum] problems with vc-relax
Is it good enough to relax an arbitrary system with only gamma k-points? I
thought it is necessary to do some test with k-points as this effect change
from system to system. In my experience, more k-points is necessary for a
metal-like system, i.e. graphene.
Best regards,
Wu, F
> Date: Thu, 8 Sep 2011 11:12:24 -0400
> From: xijunw at gmail.com
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] problems with vc-relax
>
> On Thu, Sep 8, 2011 at 10:26 AM, Elie Moujaes
> wrote:
> > Hello Xijun,
>
> Hello Elie,
>
> > I did not send the e-mail twice intentionally. There was a problem with
my
> > e-mail and it kept giving me an error about problems with Windows hotmai
> > hence why it was sent twice without me knowing except now when I opened
my
> > e-mail so I apologize for that. Also I wont include blank lines in the
input
> > file either. Back to my calculations, I have restarted the
calculations, it
> > went fine at first but then I got the error:
> > from scale_h: not enough memory allocated for radial FFT; try restarting
> > with a larger cell_factor.
>
> Check the manual for definition of cell_factor. The default value is
> 1.2, you could try a larger value.
>
> What's your new K_POINTS setting? Since you are relax the system, I
> suggest you start from:
>
> K_POINTS {gamma}
>
> This will far faster. and need far less memory.
>
> > Another simple question: I realized when I restarted everything that the
> > positions of the atoms were the initial ones even before starting the
> > relaxation process where as the k-points used were the NEW ones. Is that
> > normal? or should I have substituted the the C atoms positions by the
most
> > recent ones then restart again?
>
> Yes, restart again with NEW ATOMIC_POSITIONS and "restart_mode=
'from_scratch' "
>
> Regards,
> - Xijun
>
> > Regards
> > Elie
> >
> >> Date: Wed, 7 Sep 2011 16:20:49 -0400
> >> From: xijunw at gmail.com
> >> To: pw_forum at pwscf.org
> >> Subject: Re: [Pw_forum] problems with vc-relax
> >>
> >> Hi, Elie,
> >>
> >> Please do not repeat sending the same message to the mail list. Also,
> >> people will be more happy to help you if you keep your mail neat by
> >> removing all the unnecessary blank lines in the input file.
> >>
> >> Regards,
> >> Xijun
> >>
> >> On Wed, Sep 7, 2011 at 3:28 PM, Elie Moujaes
> >> wrote:
> >> > Dear all,
> >> >
> >> >
> >> >
> >> > I am relaxing a 60 atom supercell (graphene grain boundary) to make
the
> >> > total force on atoms mainly 0.001 Ry/au. However the vc-relax stopped
> >> > after
> >> > 4 days of execution and without reaching the desired force threshold.
> >> > The
> >> > following output was obtained :
> >> >
> >> >
> >> >
> >> > 1st relaxation process:
> >> >
> >> >
> >> >
> >> > Total force 0.091 Pressure =- 114.1 kbar
> >> >
> >> >
> >> >
> >> > 2nd relaxation process:
> >> >
> >> >
> >> >
> >> > total force 0.1 Pressure = -55 kbar
> >> >
> >> >
> >> >
> >> > (new enthalpy < old enthalpy)
> >> >
> >> >
> >> >
> >> > 3rd process:
> >> >
> >> >
> >> >
> >> > total force = 0.058 pressure = -11 kbar
> >> >
> >> >
> >> >
> >> > Then in the 4th process, calculations stopped. Here are the last few
> >> > lines
> >> > of the output:
> >> >
> >> >
> >> >
> >> > iteration # 2 ecut=36.75 Ry beta=0.30
> >> > Davidson diagonalization with overlap
> >> > c_bands: 5 eigenvalues not converged
> >> > c_bands: 1 eigenvalues not converged
> >> > c_bands: 3 eigenvalues not converged
> >> > c_bands: 1 eigenvalues not converged
> >> > c_bands: 4 eigenvalues not converged
> >> > c_bands: 4 eigenvalues not converged
> >> > c_bands: 4 eigenvalues not converged
> >> > c_bands: 4 eigenvalues not converged
> >> > c_bands: 5 eigenvalues not converged
> >> > c_bands: 5 eigenvalues not converged
> >> > c_bands: 2 eigenvalues not converged
> >> > c_bands: 2 eigenvalues not converged
> >> > ethr = 2.90E-04, avg # of iterations = 17.6
> >> >
> >> > negative rho (up, down): 0.132E-01 0.000E+00
> >> >
> >> > total cpu time spent up to now is 382283.13 secs
> >> >
> >> > total energy =-676.77947904 Ry
> >> > Harris-Foulkes estimate =-676.82846513 Ry
> >> > estimated scf accuracy< 0.17363554 Ry
> >> >
> >> > iteration # 3 ecut=36.75 Ry beta=0.30
> >> > Davidson diagonalization with overlap
> >> > c_bands: 1 eigenvalues not converged
> >> > c_bands: 1 eigenvalues not converged
> >> > c_bands: 2 eigenvalues not converged
> >> > c_bands: 3 eigenvalues not converged
> >> >
> >> >
> >> >
> >> > The input of the vc-relax is:
> >> >
> >> >
> >> >
> >> >
> >> >
> >> > prefix='GBphonon',
> >> >
> >> > calculation='vc-relax',
> >> >
> >> > restart_mode='from_scratch',
> >> >
> >> > tstress=.true.,
> >> >
> >> > tprnfor=.true,
> >> >
> >> > pseudo_dir =
> >> >
[Pw_forum] problems with vc-relax
Hi,
You are right. Tests should be done. I was suggesting "start" from
gamma k-points to make a quick relaxation. After this, relaxation with
larger k-points could be followed if necessary.
Regards,
Xijun
On Thu, Sep 8, 2011 at 7:35 PM, WF wrote:
> Is it good enough to relax an arbitrary system with only gamma k-points? I
> thought it is necessary to do some test with k-points as this effect change
> from system to system. In my experience, more k-points is necessary for a
> metal-like system, i.e. graphene.
>
> Best regards,
>
> Wu, F
>
>> Date: Thu, 8 Sep 2011 11:12:24 -0400
>> From: xijunw at gmail.com
>> To: pw_forum at pwscf.org
>> Subject: Re: [Pw_forum] problems with vc-relax
>>
>> On Thu, Sep 8, 2011 at 10:26 AM, Elie Moujaes
>> wrote:
>> > Hello Xijun,
>>
>> Hello Elie,
>>
>> > I did not send the e-mail twice intentionally. There was a problem with
> my
>> > e-mail and it kept giving me an error about problems with Windows hotmai
>> > hence why it was sent twice without me knowing except now when I opened
> my
>> > e-mail so I apologize for that. Also I wont include blank lines in the
> input
>> > file either. ?Back to my calculations, I have restarted the
> calculations, it
>> > went fine at first but then I got the error:
>> > from scale_h: not enough memory allocated for radial FFT; try restarting
>> > with a larger cell_factor.
>>
>> Check the manual for definition of cell_factor. The default value is
>> 1.2, you could try a larger value.
>>
>> What's your new K_POINTS setting? Since you are relax the system, I
>> suggest you start from:
>>
>> ? ? ?K_POINTS {gamma}
>>
>> This will far faster. and need far less memory.
>>
>> > Another simple question: I realized when I restarted everything that the
>> > positions of the atoms were the initial ones even before starting the
>> > relaxation process where as the k-points used were the NEW ones. Is that
>> > normal? or should I have substituted the the C atoms positions by the
> most
>> > recent ones then restart again?
>>
>> Yes, restart again with NEW ATOMIC_POSITIONS and "restart_mode=
> 'from_scratch' "
>>
>> Regards,
>> ?- Xijun
>>
>> > Regards
>> > Elie
>> >
>> >> Date: Wed, 7 Sep 2011 16:20:49 -0400
>> >> From: xijunw at gmail.com
>> >> To: pw_forum at pwscf.org
>> >> Subject: Re: [Pw_forum] problems with vc-relax
>> >>
>> >> Hi, Elie,
>> >>
>> >> Please do not repeat sending the same message to the mail list. Also,
>> >> people will be more happy to help you if you keep your mail neat by
>> >> removing all the unnecessary blank lines in the input file.
>> >>
>> >> Regards,
>> >> Xijun
>> >>
>> >> On Wed, Sep 7, 2011 at 3:28 PM, Elie Moujaes
>
>> >> wrote:
>> >> > Dear all,
>> >> >
>> >> >
>> >> >
>> >> > I am relaxing a 60 atom supercell (graphene grain boundary) to make
> the
>> >> > total force on atoms mainly 0.001 Ry/au. However the vc-relax stopped
>> >> > after
>> >> > 4 days of execution and without reaching the desired force threshold.
>> >> > The
>> >> > following output was obtained :
>> >> >
>> >> >
>> >> >
>> >> > 1st relaxation process:
>> >> >
>> >> >
>> >> >
>> >> > Total force 0.091 ? Pressure =- 114.1 kbar
>> >> >
>> >> >
>> >> >
>> >> > 2nd relaxation process:
>> >> >
>> >> >
>> >> >
>> >> > total force 0.1 ? Pressure = -55 kbar
>> >> >
>> >> >
>> >> >
>> >> > (new enthalpy < old enthalpy)
>> >> >
>> >> >
>> >> >
>> >> > 3rd process:
>> >> >
>> >> >
>> >> >
>> >> > total force = 0.058 ? pressure = -11 kbar
>> >> >
>> >> >
>> >> >
>> >> > Then in the 4th process, calculations stopped. Here are the last few
>> >> > lines
>> >> > of the output:
>> >> >
>> >> >
>> >> >
>> >> > iteration # ?2 ? ? ecut= ? ?36.75 Ry ? ? beta=0.30
>> >> > ? ? ?Davidson diagonalization with overlap
>> >> > ? ? ?c_bands: ?5 eigenvalues not converged
>> >> > ? ? ?c_bands: ?1 eigenvalues not converged
>> >> > ? ? ?c_bands: ?3 eigenvalues not converged
>> >> > ? ? ?c_bands: ?1 eigenvalues not converged
>> >> > ? ? ?c_bands: ?4 eigenvalues not converged
>> >> > ? ? ?c_bands: ?4 eigenvalues not converged
>> >> > ? ? ?c_bands: ?4 eigenvalues not converged
>> >> > ? ? ?c_bands: ?4 eigenvalues not converged
>> >> > ? ? ?c_bands: ?5 eigenvalues not converged
>> >> > ? ? ?c_bands: ?5 eigenvalues not converged
>> >> > ? ? ?c_bands: ?2 eigenvalues not converged
>> >> > ? ? ?c_bands: ?2 eigenvalues not converged
>> >> > ? ? ?ethr = ?2.90E-04, ?avg # of iterations = 17.6
>> >> >
>> >> > ? ? ?negative rho (up, down): ?0.132E-01 0.000E+00
>> >> >
>> >> > ? ? ?total cpu time spent up to now is 382283.13 secs
>> >> >
>> >> > ? ? ?total energy ? ? ? ? ? ? ?= ? ?-676.77947904 Ry
>> >> > ? ? ?Harris-Foulkes estimate ? = ? ?-676.82846513 Ry
>> >> > ? ? ?estimated scf accuracy ? ?< ? ? ? 0.17363554 Ry
>> >> >
>> >> > ? ? ?iteration # ?3 ? ? ecut= ? ?36.75 Ry ? ? beta=0.30
>> >> > ? ? ?Davidson diagonalization with overlap
>> >> > ? ? ?c_bands: ?1 eigenvalues not converged
>> >> > ? ? ?c_bands: ?1 eigenvalues not converged
>> >> > ? ? ?c_bands: ?2 eigenvalues not
[Pw_forum] Pseudopotential for Terbium in upf file
Thank you ,I will revise the input file and try it again. Chengyang Li Department of Physics Western Michigan University - Original Message - > From: "Emine Kucukbenli" > To: "pw forum" > Sent: Thursday, September 8, 2011 3:06:14 PM > Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file > Chengyang Li, > Xe already has 5s orbital occupied. > emine kucukbenli, phd student, sissa , italy > > > Quoting Chengyang Li : > > > I have written an input file and wanted to execute with ld1.x, but I > > always meet an error ,it said " wavefunction 5S found too many > > times". title='Tb' zed=65. rel=1, config='[Xe] 4f9 5S2.0 > > 5p6.0 6s2.0' iswitch=3, dft='PBE' / lloc=0, pseudotype=3, > > file_pseudopw='Tb.pbe-rrkjus.UPF', author='CHENG' / 4 4F 4 3 9.00 > > 0.00 2.40 2.40 1 5S 1 0 2.00 0.00 2.20 2.20 1 5P 2 1 6.00 0.00 2.00 > > 2.00 1 6S 1 0 2.00 0.00 2.20 2.20 1 > > %% > > from el_config : error # 13 wavefunction 5S found too many times > > %% > > Does anyone know where is my fault? Thank you. Chengyang Li > > Department of Physics Western Michigan Uniersity - Original > > Message > > - > >> From: "GAO Zhe" > >> To: "PWSCF Forum" > >> Sent: Wednesday, September 7, 2011 9:00:04 PM > >> Subject: Re: [Pw_forum] Pseudopotential for Terbium in upf file > >> You can try to generate Tb's UPF PP by ld1.x, or transfer from > >> CASTEP's PP file to UPF by usp2upf, which can be downloaded from > >> http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities. > >> -- > >> GAO Zhe > >> CMC Lab, MSE, SNU, Seoul, S.Korea > >> At 2011-09-08 05:14:53,"Chengyang Li" > >> wrote: > >> >Dear Users > >> > > >> > > >> >I'm trying to find the pseudopotential for Terbium but it seems > >> >like > >> >there is no upf file about Terbium. Does any one can share the > >> >codes > >> >or give me some advice? Thank you. > >> > > >> > > >> > > >> > > >> >Chengyang Li > >> > > >> >Department of Physics > >> >Western Michigan Univerisity > >> > > >> >___ > >> >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 > > > > > > > SISSA Webmail https://webmail.sissa.it/ > Powered by Horde http://www.horde.org/ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
