Dear Payam,
You mean : the alchemical mixing of pseudopotentials ?
If so, yes, it should work for phonons ...
Best,
X
Search found 124 matches
- Sun May 30, 2010 6:18 am
- Forum: Response calculations
- Topic: Virtual crystal approximation
- Replies: 2
- Views: 3429
- Sun May 23, 2010 7:32 pm
- Forum: Ground state
- Topic: acell/xred in WFK file after relaxation run
- Replies: 2
- Views: 2898
Re: acell/xred in WFK file after relaxation run
Dear Matthieu and Matteo,
Interestingly, Guillermo pointed this problem to me a few days ago, because he has been
rewriting whole sections of the ionmov/=0 part of ABINIT. It is in the pile of things that
he will be looking at, during the next weeks (months ?)...
Best,
X.
Interestingly, Guillermo pointed this problem to me a few days ago, because he has been
rewriting whole sections of the ionmov/=0 part of ABINIT. It is in the pile of things that
he will be looking at, during the next weeks (months ?)...
Best,
X.
- Thu May 20, 2010 8:43 pm
- Forum: Ground state
- Topic: E-Field Calculations
- Replies: 2
- Views: 2859
Re: E-Field Calculations
Dear Mamikon,
You can define sine or cosine additional potentials (or a mixture) for a well-defined
wavevector, using vprtrb and qprtrb input variables. The gradient of the potential
is the electric field ...
Best,
X.
You can define sine or cosine additional potentials (or a mixture) for a well-defined
wavevector, using vprtrb and qprtrb input variables. The gradient of the potential
is the electric field ...
Best,
X.
- Thu May 20, 2010 8:39 pm
- Forum: Configuring and compiling ABINIT
- Topic: install abinit in ubuntu
- Replies: 6
- Views: 6059
Re: install abinit in ubuntu
Another possibility would be to disable the plugins,
see an example in
doc/config/build-examples/bb_xeon-gfortran4.4_coba2_woplugins.ac
Best,
X
see an example in
doc/config/build-examples/bb_xeon-gfortran4.4_coba2_woplugins.ac
Best,
X
- Wed May 19, 2010 7:27 pm
- Forum: Ground state
- Topic: constraints for dihedral angle
- Replies: 2
- Views: 3575
Re: constraints for dihedral angle
Dear Vivek, Well, nothing is coded to do this. The most powerful constraint specifier that is present in ABINIT is based on the wtatcon input variable and associate variables : m If there is a reference that describe how you would like to have it done, you might communicate it ... then we will see w...
- Wed May 19, 2010 7:23 pm
- Forum: Configuring and compiling ABINIT
- Topic: Fortran runtime error: ALLOCATE: Out of memory
- Replies: 3
- Views: 5472
Re: Fortran runtime error: ALLOCATE: Out of memory
Dear Carmine,
You could also modify your input parameters, following the document
doc/users/tuning.txt .
Best,
X
You could also modify your input parameters, following the document
doc/users/tuning.txt .
Best,
X
- Tue May 18, 2010 9:32 pm
- Forum: Jobs and Other Announcements
- Topic: 1st TYC workshop on Energy Materials - 2nd Announcement
- Replies: 0
- Views: 3522
1st TYC workshop on Energy Materials - 2nd Announcement
1st TYC workshop on Energy Materials - 2nd Announcement This two-day workshop brings together experimentalists, theorists and computational scientists working in the broad area of energy materials. -Materials for hydrogen and energy storage -Materials for (photo)-electrochemical energy conversion -M...
- Tue May 18, 2010 7:31 pm
- Forum: Response calculations
- Topic: Spin Raman calculation fails in odd-electron-number system?
- Replies: 1
- Views: 2625
Re: Spin Raman calculation fails in odd-electron-number syst
Dear Guangfu Luo,
The computation of Raman intensities with spin-polarized insulating systems
is not completely finished in v6.0 . It might be available soon, in ABINITv6.2 ,
if we solved the last remaining bug(s).
Best,
X
The computation of Raman intensities with spin-polarized insulating systems
is not completely finished in v6.0 . It might be available soon, in ABINITv6.2 ,
if we solved the last remaining bug(s).
Best,
X
- Mon May 17, 2010 9:55 pm
- Forum: Response calculations
- Topic: Phonon eigendisplacements in cubic ZrO2
- Replies: 2
- Views: 3537
Re: Phonon eigendisplacements in cubic ZrO2
Dear Igor, As discussed at the CECAM tutorial in Lausanne with you, a few weeks ago, this was indeed a bug... ABINIT versions before 2006 worked just fine for ZrO2 , but a bug had been introduced then. This bug has been fixed in ABINITv6.0.4, available today. I hope you will be able to correctly rep...
- Fri May 07, 2010 6:45 pm
- Forum: Ground state
- Topic: Ecut-off
- Replies: 4
- Views: 4019
Re: Ecut-off
Dear ham, You cannot expect to learn the basic things about the DFT and plane wave by using the ABINIT forum ... As mentioned in m you should make some effort by yourself. I cut and paste the relevant section : "Before following the tutorials, you should have read the "new user's guide&quo...
- Thu May 06, 2010 7:08 pm
- Forum: Link to other codes
- Topic: plain wave DFT basics
- Replies: 1
- Views: 3410
Re: plain wave DFT basics
Dear R_S
As mentioned in
http://www.abinit.org/documentation/hel ... lcome.html
you should read some basic material about DFT + planewaves.
Best regards,
X
As mentioned in
http://www.abinit.org/documentation/hel ... lcome.html
you should read some basic material about DFT + planewaves.
Best regards,
X
- Thu May 06, 2010 7:07 pm
- Forum: Ground state
- Topic: Ecut-off
- Replies: 4
- Views: 4019
Re: Ecut-off
Dear ham,
As mentioned in
http://www.abinit.org/documentation/hel ... lcome.html
you should read some basic material about DFT + planewaves.
Best regards,
X
As mentioned in
http://www.abinit.org/documentation/hel ... lcome.html
you should read some basic material about DFT + planewaves.
Best regards,
X
- Wed May 05, 2010 7:18 pm
- Forum: Response calculations
- Topic: Phonon calculation for magnetic ordering systems
- Replies: 2
- Views: 3573
Re: Phonon calculation for magnetic ordering systems
Dear Gaoyang, In principle, ABINIT is OK to compute phonon spectra for magnetic materials, and there are examples in the tests provided with the ABINIT package. However, some problems have been reported recently with some antiferromagnetic compounds. So, you might try, and report problems (or try to...
- Tue May 04, 2010 9:53 am
- Forum: Ground state
- Topic: Heterogeneous catalysis ?
- Replies: 2
- Views: 4210
Heterogeneous catalysis ?
Has anybody already used ABINIT to study heterogeneous catalysis ?
I know the strengths of ABINIT are not in this area, but
a reference to a published paper would be nice ...
Xavier
I know the strengths of ABINIT are not in this area, but
a reference to a published paper would be nice ...
Xavier
- Tue Apr 27, 2010 8:26 am
- Forum: Ground state
- Topic: [SOLVED] MIXing coefficients for ALCHemical potentials
- Replies: 5
- Views: 5317
Re: MIXing coefficients for ALCHemical potentials
Dear Mutta, Alchemical mixing of pseudopotentials is a very primitive technique to try simulate alloys. For certain pairs of pseudopotentials, the result is quite decent (even in case of heterovalent species, which is quite surprising), but for some other pairs of pseudopotentials, the results are d...
- Mon Apr 26, 2010 5:06 pm
- Forum: Configuring and compiling ABINIT
- Topic: cuda problem
- Replies: 23
- Views: 20069
- Sun Apr 25, 2010 7:22 am
- Forum: Ground state
- Topic: [SOLVED] Conflict between two vars "prtstm" and "prtden"
- Replies: 1
- Views: 2403
Re: Conflict between two variables "prtstm" and "prtden"
Dear Jarvis,
You can find an example of the use of prtstm in tests/v4/Input/t46.in
Specifically, concerning your problem, set
prtden 0
Best,
X
You can find an example of the use of prtstm in tests/v4/Input/t46.in
Specifically, concerning your problem, set
prtden 0
Best,
X
- Sat Apr 24, 2010 9:15 pm
- Forum: Response calculations
- Topic: displacement of atoms
- Replies: 1
- Views: 2807
Re: displacement of atoms
Dear BMalvandi, In order to get the phonon frequencies of cubic LaCoO3, you are NOT supposed to move the atoms by hand, be it one or more. You should simply define the set of perturbations, using rfatpol and rfdir. Please, read carefully the tutorials, and also see the examples input files in the AB...
- Sat Apr 24, 2010 9:10 pm
- Forum: Ground state
- Topic: [SOLVED] MIXing coefficients for ALCHemical potentials
- Replies: 5
- Views: 5317
Re: MIXing coefficients for ALCHemical potentials
Dear Mutta,
Alchemical mixing, as coded in ABINIT, cannot be used with PAW.
That's life ...
X
Alchemical mixing, as coded in ABINIT, cannot be used with PAW.
That's life ...
X
- Fri Apr 23, 2010 8:37 pm
- Forum: Ground state
- Topic: [SOLVED] MIXing coefficients for ALCHemical potentials
- Replies: 5
- Views: 5317
Re: MIXing coefficients for ALCHemical potentials
Dear Mutta, You write : "The input variables related to the construction of the alchemical Ba(0.25) Sr(0.75) potential will be : npsp 4 znucl 8 40 56 38 ntypat 3 ntypalch 1 mixalch 0.25 0.75 for doped Ba/Sr" This is right, but npsp 4 znucl 82 40 22 8 ntypat 3 ntypalch 1 mixalch 0.2 0.8 wil...
- Tue Apr 20, 2010 6:29 pm
- Forum: Ground state
- Topic: [SOLVED]:atomic position
- Replies: 6
- Views: 5333
Re: atomic position
Dear BMalvandi, Matthieu is right, your error comes from using xcart instead of xred . Indeed, by using your input file, with xcart replaced by xred : xred 0.2500 0.2500 0.2500 0.7500 0.7500 0.7500 0.0000 0.0000 0.0000 0.5000 0.5000 0.5000 0.1982 0.3018 0.7500 0.8018 0.6982 0.2500 0.3018 0.7500 0.19...
- Sun Apr 18, 2010 6:28 pm
- Forum: Ground state
- Topic: [SOLVED]:atomic position
- Replies: 6
- Views: 5333
Re: atomic position
Dear Malvandi,
Could you post your entire input file, as well as the relevant part of the output file ?
Thanks !
X
Could you post your entire input file, as well as the relevant part of the output file ?
Thanks !
X
- Sun Apr 11, 2010 9:14 pm
- Forum: Response calculations
- Topic: psuedopotential and ix
- Replies: 1
- Views: 2630
Re: psuedopotential and ix
Dear Cheti2010,
It is possible to have ABINIT input ixc=11 (GGA-PBE) while the pseudopotential has not been obtained
using this exchange-correlation functional. However this is not consistent.
You should have look at M. Fuchs et al, Phys. Rev. B 57, 2134 (1998)
Best wishes,
X
It is possible to have ABINIT input ixc=11 (GGA-PBE) while the pseudopotential has not been obtained
using this exchange-correlation functional. However this is not consistent.
You should have look at M. Fuchs et al, Phys. Rev. B 57, 2134 (1998)
Best wishes,
X
- Fri Apr 09, 2010 6:50 pm
- Forum: Improving ABINIT
- Topic: [DONE] A small typo in Tutorial PAW1
- Replies: 1
- Views: 3018
Re: A small typo in Tutorial PAW1
OK, thanks, corrected in v6.0.4
X
X
- Tue Apr 06, 2010 8:49 pm
- Forum: Ground state
- Topic: [SOLVED] Problem with group definition for magnetic structu
- Replies: 2
- Views: 3831
Re: Problem with group definition for magnetic structure
Dear Thomas, Even without considering the magnetic characteristics, your input file is wrong : - With natom 2, defining one Fe atom and one O atom, you will describe FeO, not Fe2O3 . If you want to have ABINIT generate the full primitive cell from its irreducible part, you should rely on the use of ...