[Pw_forum] thin film construction
hi 2 all, I am somewhat confused about construction of a film. like whenever we calculate the band gap of a unit cell of any system and 2*2*2 supercell of that system we get the same value whereas when one moves from nano regime to larger scale the band gap should decrease. It means that the unit cell is treated as crystal.So, if i construct a film , by taking it as 2*2*1 supercell, it will again consider it as sum of crystals and will yield the same results ? Hope so that my question is clear .. How to make a structure of film ??? Thanks in advance. With regards, Dev Sharma -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/0784ce00/attachment.htm
[Pw_forum] Is the constrain card avaible?
Message: 4 Date: Wed, 16 Sep 2009 11:23:19 +0200 From: "Lorenzo Paulatto" Subject: Re: [Pw_forum] Is the constrain card avaible? To: "PWSCF Forum" Message-ID: Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes In data 16 settembre 2009 alle ore 09:55:56, Lu Yunhao ha scritto: > I set the constrains card in input file to constrain the distance between > two atoms in relaxation, but the it does not work at all. I am not sure > what's wrong. Is there anyone can help me? Thanks! > ... > ion_dynamics = 'bfgs', > CONSTRAINTS >Dear Lu Yunhao, >unluckily constraints are not implemented with bfgs, they are just >ignored. I have an experimental version of the code that enforces them, >but has some problems (constraints can break symmetry, causing the code to >stop). >If you want I can give you the experimental version for you to try, or you >can use damped dynamics instead of bfgs. > >best regards Dear Lorenzo Paulatto Great! Would you please send the code to me by Email ( phylyh at nus.edu.sg)? Thanks for your help! Best wishes, Yunhao NUS
[Pw_forum] workfunction and efield
Thank you for your reply. Recently I have read a paper published in Nano letters titled "Tuning the Graphene work function by electric field effect"( http://pubs.acs.org/doi/pdf/10.1021/nl901572a). The main conclusion is that the work function of graphene can be adjusted as the gate voltage tunes the Fermi level across the charge neutrality point. The tunable work function makes graphene an attractive material for low contact barrier electrodes. Motivated by this attractive application, I tried to calculate the work function under external electric field. Before the calculation, I firstly tried to understand the definition of the work function and how it is calculated in Pwscf package. The literature (J. Phys.: condens. Matter 11(1999) 2689-2696) mentioned in the description of the workFct_example directory shows the macroscopic-average method to the calculation of work functions. The work function is the minimum energy required to extract one electron to an infinite distance form the surface and its value is equivalent to the mean electrostatic potential energy across the metal surface minus the Fermi energy. And thus the question whether electric field can reflect the Fermi level of a certain material surface arises. The example31 shows how to perform electronic structure calculations using pwscf package for a system undergoing the presence of a static homogeneous finite electric field. As a test, I firstly calculated the work function of graphene at zero external electric field and the calculated value is consistent with the previous published paper(PRL_94_236602) and the experimental result. Secondly, I calculated the work function at finit external electric field, and then I use the pp.x and average.x to get the work function as at the zero external efield. It seems that the calculated work function value is different from that under zero external efield. But I don't know whether the calculated work function value is reasonable. My questions are as follows: 1) Whether the work function would be changed under a finite external efield? 2) Can I use the method calculating work function under zero efield to calculate work function under finite efield? 3) Can the plot number 11 in pp.x package deal with the potential under finite efield? Any suggestion or comment is appreciated. Thank you in advance. sincerely, 2009/9/16 Stefano Baroni > Hi. before calculating anything, I think it is important to define and > understand what one is going to calculate. Would you please give us a > definition of "work function under an external field" and compare/contrast > it to the accepted definition of "workfunction at zero field"? Thanks - SB > On Sep 16, 2009, at 3:53 AM, ??? wrote: > > Dear pwscf users, > The PWscf can calculate the workfunction in slab model and the > electronic structure under external efield. I am concerning that whether it > it correct to calculate the workfunction of a certain materials under > external efield? Thank you in advance. > > -- > Y. C. Cheng > Department of Physics > Nanjing University > Nanjing 210093 > P. R. China > Tel: 86-25-83592907 > Email: yccheng.nju at gmail.com > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > --- > 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 > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/be8074ad/attachment-0001.htm
[Pw_forum] thin film construction
On Sep 16, 2009, at 7:34 PM, dev sharma wrote: > hi 2 all, > > I am somewhat confused about construction of a film. like whenever > we calculate the band gap of a unit cell of any system and 2*2*2 > supercell of that system we get the same value whereas when one > moves from nano regime to larger scale the band gap should decrease. > It means that the unit cell is treated as crystal.So, if i construct > a film , by taking it as 2*2*1 supercell, it will again consider it > as sum of crystals and will yield the same results ? Hope so > that my question is clear .. Not to me ... > How to make a structure of film ??? using supercells "intercalated" with vacuum, the same way you would to simulate a surface. Only, in this case the thickness of the slab is not an artifact of the model, but corresponds to the physical thickness of the film (if the film is thin enough to be simulated with a supercell) SB > Thanks in advance. > With regards, > Dev Sharma > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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 Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/925be666/attachment.htm
[Pw_forum] Is the constrain card avaible?
I set the constrains card in input file to constrain the distance between two atoms in relaxation, but the it does not work at all. I am not sure what's wrong. Is there anyone can help me? Thanks! The input file is included as follows: &CONTROL title = 'CO_O2' , calculation = 'relax' , prefix='CO_O2-con', restart_mode = 'from_scratch' , outdir = '/home/phylyh/00-Au-catalysis/CO_O2-constrain/tmp' , pseudo_dir = '/home/phylyh/pseudo_dir' , disk_io = 'none', etot_conv_thr = 1.0D-5, forc_conv_thr = 1.0D-4, / &SYSTEM ibrav = 0, nat = 76, ntyp = 3, ecutwfc = 30 , ecutrho = 300 , nosym = .false. , nspin = 2, starting_magnetization(2) = 0.7 , starting_magnetization(3) = 0.7 , occupations='smearing', smearing='gauss', degauss=0.01, / &ELECTRONS conv_thr= 1.D-6, mixing_mode = 'local-TF', mixing_beta = 0.8D0, mixing_ndim = 8, diagonalization = 'david' , electron_maxstep = 500 / &IONS ion_dynamics = 'bfgs', upscale = 18.0, bfgs_ndim = 1, trust_radius_max = 0.8D0, trust_radius_min = 1.D-3, trust_radius_ini = 0.5D0, w_1 = 0.01D0, w_2 = 0.5D0, pot_extrapolation = "second_order", / CELL_PARAMETERS cubic 24.18234040895346130 -13.96168074474439 0.000 0.000 27.9233614894888667 0.000 0.000 0.000 37.7945232712218137894 ATOMIC_SPECIES C1.0 C.pbe-rrkjus.UPF O1.0 O.pbe-rrkjus.UPF Au1.0 Au.pbe-nd-van.UPF ATOMIC_POSITIONS crystal C 0.001180211225 0.002959543280 0.3677699863910680 C 0.112362895130 0.0584199987351895 0.3688299953937530 C 0.167980558620 0.003040978262 0.3671199977397920 C 0.9457899928092950 0.8917999863624572 0.3670699894428250 C 0.5544400215148930 0.6150699853897090 0.5497099757194520 O 0.4347901741294347 0.4590097156291522 0.5539600253105161 O 0.503948092650 0.4248099923133851 0.5561699867248540 O 0.5783299803733830 0.6644200086593630 0.597470653990 Au 0.4996399879455560 0.5032899975776670 0.4675300121307370 K_POINTS gamma CONSTRAINTS 1 1.D-8 distance72 73 Sincerely yours, Yunhao NUS phylyh at nus.edu.sg
[Pw_forum] Is the constrain card avaible?
I set the constrains card in input file to constrain the distance between two atoms in relaxation, but the it does not work at all. I am not sure what's wrong. Is there anyone can help me? Thanks! The input file is included as follows: &CONTROL title = 'CO_O2' , calculation = 'relax' , prefix='CO_O2-con', restart_mode = 'from_scratch' , outdir = '/home/phylyh/00-Au-catalysis/CO_O2-constrain/tmp' , pseudo_dir = '/home/phylyh/pseudo_dir' , disk_io = 'none', etot_conv_thr = 1.0D-5, forc_conv_thr = 1.0D-4, / &SYSTEM ibrav = 0, nat = 76, ntyp = 3, ecutwfc = 30 , ecutrho = 300 , nosym = .false. , nspin = 2, starting_magnetization(2) = 0.7 , starting_magnetization(3) = 0.7 , occupations='smearing', smearing='gauss', degauss=0.01, / &ELECTRONS conv_thr= 1.D-6, mixing_mode = 'local-TF', mixing_beta = 0.8D0, mixing_ndim = 8, diagonalization = 'david' , electron_maxstep = 500 / &IONS ion_dynamics = 'bfgs', upscale = 18.0, bfgs_ndim = 1, trust_radius_max = 0.8D0, trust_radius_min = 1.D-3, trust_radius_ini = 0.5D0, w_1 = 0.01D0, w_2 = 0.5D0, pot_extrapolation = "second_order", / CELL_PARAMETERS cubic 24.18234040895346130 -13.96168074474439 0.000 0.000 27.9233614894888667 0.000 0.000 0.000 37.7945232712218137894 ATOMIC_SPECIES C1.0 C.pbe-rrkjus.UPF O1.0 O.pbe-rrkjus.UPF Au1.0 Au.pbe-nd-van.UPF ATOMIC_POSITIONS crystal C 0.001180211225 0.002959543280 0.3677699863910680 C 0.112362895130 0.0584199987351895 0.3688299953937530 C 0.167980558620 0.003040978262 0.3671199977397920 C 0.9457899928092950 0.8917999863624572 0.3670699894428250 C 0.5544400215148930 0.6150699853897090 0.5497099757194520 O 0.4347901741294347 0.4590097156291522 0.5539600253105161 O 0.503948092650 0.4248099923133851 0.5561699867248540 O 0.5783299803733830 0.6644200086593630 0.597470653990 Au 0.4996399879455560 0.5032899975776670 0.4675300121307370 K_POINTS gamma CONSTRAINTS 1 1.D-8 distance72 73
[Pw_forum] workfunction and efield
On Sep 16, 2009, at 3:17 PM, ??? wrote: > Thank you for your reply. > Recently I have read a paper published in Nano letters titled > "Tuning the Graphene work function by electric field > effect"(http://pubs.acs.org/doi/pdf/10.1021/nl901572a > ). The main conclusion is that the work function of graphene can be > adjusted as the gate voltage tunes the Fermi level across the charge > neutrality point. The tunable work function makes graphene an > attractive material for low contact barrier electrodes. Motivated > by this attractive application, I tried to calculate the work > function under external electric field. > > Before the calculation, I firstly tried to understand the definition > of the work function and how it is calculated in Pwscf package. The > literature (J. Phys.: condens. Matter 11(1999) 2689-2696) mentioned > in the description of the workFct_example directory shows the > macroscopic-average method to the calculation of work functions. > The work function is the minimum energy required to extract one > electron to an infinite distance form the surface which equals plus or minus infinity, in the presence of an applied electric field ... > and its value is equivalent to the mean electrostatic potential > energy across the metal surface minus the Fermi energy. Efermi - average potential far from the surgace the average potential far from the surface does not approach a constant in the presence of an electric field, so you have to understand exactly what the experimentalists measure, when you are done, I would be pleased to learn that ... > And thus the question whether electric field can reflect the Fermi > level of a certain material surface arises. the above statement is beyond my understanding capabilities ... > > The example31 shows how to perform electronic structure calculations > using pwscf package for a system undergoing the presence of a static > homogeneous finite electric field. As a test, I firstly calculated > the work function of graphene at zero external electric field and > the calculated value is consistent with the previous published > paper(PRL_94_236602) and the experimental result. Secondly, I > calculated the work function at finit external electric field, and > then I use the pp.x and average.x to get the work function as at the > zero external efield. It seems that the calculated work function > value is different from that under zero external efield. But I > don't know whether the calculated work function value is reasonable. > > My questions are as follows: > 1) Whether the work function would be changed under a finite > external efield? this question does not have an answer until one understand what is meant by "work function in a finite field" (the usual definition does not apply) > 2) Can I use the method calculating work function under zero efield > to calculate work function under finite efield? NO, because of the above: the electrostatic potential does not tend to a cosnatant far from the surface > 3) Can the plot number 11 in pp.x package deal with the potential > under finite efield? no idea whatsoever SB --- 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 Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/39255da2/attachment.htm
[Pw_forum] Density functional for Van der Walls interactions
Devis Di Tommaso wrote: > we are conducting simulations on organic molecular crystals using > Quantum Espresso (cp code) [...] the last version of Quantum Espresso > (4.1) [...] contains a new functional (DFT-D?) with a correction > for taking into account the Van der Waals interactions it does (yes, DFT-D) but it is not yet implemented in CP. It shouldn't be that difficult, though. Example in tests/vdw.*, documentation for input variables in Doc/INPUT_PW.*, code in Modules/mm_dispersion.f90 Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] Density functional for Van der Walls interactions
In data 16 settembre 2009 alle ore 15:22:36, Devis Di Tommaso ha scritto: > If yes, where can I get more information on how to use this functional > in the CP and PWSCF codes. Dear Devis, as far as I know for pw.x it is as easy as setting the following variables in the &system namelist: london = .true. london_s6 = 0.75! this is the default london_rcut = 200.00 ! this is the default the meaning of s6 and rcut should be accordingly to V. Barone et al. J. Comp. Chem., 30, 934 (2009). I don't know if it is implemented in cp.x too. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] Density functional for Van der Walls interactions
Dear Lorenzo and Paolo, thanks a lot for your response. Devis On Wed, Sep 16, 2009 at 2:35 PM, Devis Di Tommaso wrote: > > > Forwarded conversation > Subject: Density functional for Van der Walls interactions > > > From: Devis Di Tommaso > Date: Wed, Sep 16, 2009 at 2:22 PM > To: pw_forum at pwscf.org > > > Dear users, > > we are conducting simulations on organic molecular crystals using > Quantum Espresso (cp code). > > I am writing to you regarding the last version of Quantum Espresso > (4.1). Is it true that it contains a new functional (DFT-D?) with a > correction > for taking into account the Van der Waals interactions. > > If yes, where can I get more information on how to use this functional > in the CP and PWSCF codes. > > Thank you very much, > > Devis Di Tommaso > Department of Chemistry > University College London > > -- > From: Lorenzo Paulatto > Date: Wed, Sep 16, 2009 at 2:30 PM > To: PWSCF Forum > > > In data 16 settembre 2009 alle ore 15:22:36, Devis Di Tommaso > ha scritto: > Dear Devis, > as far as I know for pw.x it is as easy as setting the following variables > in the &system namelist: > ? ? ? ?london ? ? ?= .true. > ? ? ? ?london_s6 ? = 0.75 ? ?! this is the default > ? ? ? ?london_rcut = 200.00 ?! this is the default > the meaning of s6 and rcut should be accordingly to V. Barone et al. J. > Comp. Chem., 30, 934 (2009). > > I don't know if it is implemented in cp.x too. > > best regards > > > -- > Lorenzo Paulatto > SISSA ?& ?DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: ? http://people.sissa.it/~paulatto/ > > ? ? *** save italian brains *** > ?http://saveitalianbrains.wordpress.com/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > From: Paolo Giannozzi > Date: Wed, Sep 16, 2009 at 2:33 PM > To: PWSCF Forum > > >> Quantum Espresso (cp code) [...] the last version of Quantum Espresso >> (4.1) [...] contains a new functional (DFT-D?) with a correction > it does (yes, DFT-D) but it is not yet implemented in CP. It shouldn't > be that difficult, though. Example in tests/vdw.*, documentation for > input variables in Doc/INPUT_PW.*, code in Modules/mm_dispersion.f90 > > Paolo > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > > >
[Pw_forum] Density functional for Van der Walls interactions
Dear users, we are conducting simulations on organic molecular crystals using Quantum Espresso (cp code). I am writing to you regarding the last version of Quantum Espresso (4.1). Is it true that it contains a new functional (DFT-D?) with a correction for taking into account the Van der Waals interactions. If yes, where can I get more information on how to use this functional in the CP and PWSCF codes. Thank you very much, Devis Di Tommaso Department of Chemistry University College London
[Pw_forum] thin film construction
maybe you did not include the vacuum and maybe you did calculate from un-relaxed film. Best, On Wed, Sep 16, 2009 at 1:34 PM, dev sharma wrote: > hi 2 all, > > I am somewhat confused about construction of a film. like whenever we > calculate the band gap of a unit cell of any system and 2*2*2 supercell of > that system we get the same value whereas when one moves from nano regime to > larger scale the band gap should decrease. It means that the unit cell is > treated as crystal.So, if i construct a film , by taking it as 2*2*1 > supercell, it will again consider it as sum of crystals and will yield the > same results ? Hope so that my question is clear .. How to make a > structure of film ??? Thanks in advance. > With regards, > Dev Sharma > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -- Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/17ecde5e/attachment.htm
[Pw_forum] Acceptable error in cohesive energy
Dear PWSCF users I calculated the cohesive energy for aluminium using GGA potential, which came out to be 3.59 ev/atom. When i compared this value with that of given in Kittel (3.34ev/atom) the error is 7.5%. Here i would like to know how much error in cohesive energy is acceptable and also if somebody can comment on error tolerance in lattice parameter and Bulk modulus (for GGA as well as LDA) as well it would be nice. Thanks in advance -- U.Saibabu PhD student, Deformation mechanisms modeling group, Materials engineering department, IISc Bangalore, India. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/48f0cee1/attachment.htm
[Pw_forum] occupations from input
>> is it necessary to generate a new Al+ pseudopotential with occupations >> card reading as >> nl l occ >> 3S 0 2.00 >> 3P 1 0.00 >> 3D 2 0.00 >Not at all >But keep in mind that a calculation for a charged system is a bit >difficult to converge, especially with respect to the cell size. Sir Paulatto, Thank you very much for your invaluable help. I got to understand that it is to do with transferability of pseudopotentials, but sir i would like to ask one last question regarding this occupations issue. Suppose i have a single Mn atom in a GaAs supercell. The hole(spin dw) associated with Mn sits in one of the Mn d states (as i inferred from spin resolved local moments on Mn atom (~5up + ~1dw )). I want to delocalize the hole by setting the d spindown occupations to ~zero. is there a way to specify this as i dont know the band number of hole apriorily sincerely -- Sreekar Guddeti BTech + MTech IIT Bombay India -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/9a1cae87/attachment.htm
[Pw_forum] Is the constrain card avaible?
In data 16 settembre 2009 alle ore 09:55:56, Lu Yunhao ha scritto: > I set the constrains card in input file to constrain the distance between > two atoms in relaxation, but the it does not work at all. I am not sure > what's wrong. Is there anyone can help me? Thanks! > ... > ion_dynamics = 'bfgs', > CONSTRAINTS Dear Lu Yunhao, unluckily constraints are not implemented with bfgs, they are just ignored. I have an experimental version of the code that enforces them, but has some problems (constraints can break symmetry, causing the code to stop). If you want I can give you the experimental version for you to try, or you can use damped dynamics instead of bfgs. best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] workfunction and efield
Dear pwscf users, The PWscf can calculate the workfunction in slab model and the electronic structure under external efield. I am concerning that whether it it correct to calculate the workfunction of a certain materials under external efield? Thank you in advance. -- Y. C. Cheng Department of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/18ae1a9f/attachment.htm
[Pw_forum] workfunction and efield
Hi. before calculating anything, I think it is important to define and understand what one is going to calculate. Would you please give us a definition of "work function under an external field" and compare/ contrast it to the accepted definition of "workfunction at zero field"? Thanks - SB On Sep 16, 2009, at 3:53 AM, ??? wrote: > Dear pwscf users, > The PWscf can calculate the workfunction in slab model and > the electronic structure under external efield. I am concerning > that whether it it correct to calculate the workfunction of a > certain materials under external efield? Thank you in advance. > > -- > Y. C. Cheng > Department of Physics > Nanjing University > Nanjing 210093 > P. R. China > Tel: 86-25-83592907 > Email: yccheng.nju at gmail.com > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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 Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090916/0e391337/attachment.htm
[Pw_forum] occupations from input
On Sep 16, 2009, at 8:14 , sreekar guddeti wrote: > > Suppose i have a single Mn atom in a GaAs supercell. > The hole(spin dw) associated with Mn sits in one of the > Mn d states (...). I want to delocalize the hole by setting > the d spindown occupations to ~zero. is there a way to > specify this no --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
