[Wien] Coult not reproduced results of CoSb3
Laurence Marks
L-marks at northwestern.edu
Sun May 21 17:14:33 CEST 2017
If I am reading this right, you are concerned about a difference of
0.004 Ryd between a 1993 calculation and a recent one. Since :FER is a
relative number, not an absolute one, there are many, many, many small
numerical changes which can easily give such a minor difference. I
don't think this should be a concern.
On Sun, May 21, 2017 at 9:57 AM, fatima DFT <fatimadft5 at gmail.com> wrote:
> Dear Prof. Gerhard
>
> Here are my results with option 15.
> Could you please have a look on my query, why my :FER is still not in
> tune with that reported by Madeson in test case of CoSb3?
>
> Regards
>
> On Tue, May 16, 2017 at 5:14 PM, fatima DFT <fatimadft5 at gmail.com> wrote:
>> Dear Sir,
>>
>> Thank you very much for your detailed reply. It is very informative and I
>> got the results what we expected.
>> A comparison for :FER and :GAP (Ry) is below:
>>
>> :FER :GAP
>> option 15 0.5740619683 0.0478 >>>
>> chemical potential (mue): 0.5501619683
>> option 25 : 0.5820501038 0.0464
>> option 26 : 0.5820700726 0.0464
>> EX/VX_EV93 EC/VC_NONE: 0.6497801651 0.0554
>>
>> The above comparison confirms that option 15 gives the results as you told
>> (it includes EC_xx and VC_XX also) and that's why I have a clear difference
>> between FER obtained from option 15 and EX_EV93 EC_NONE VX_EV93 VC.
>>
>> Now we can do a better comparison with the provided test case:
>>
>> The FER reported by Madsen is:0.55475 in case.intrance file which is nearly
>> equal is we replace it with the value of mue obtained from option 15 that
>> is:0.5501619683.
>>
>> I ran Boltztrap using both values (FER and mue) but my
>> case.trace/case.condtens are very different from the provided with Madsen.
>>
>> I shall mention that I did not optimize the structure. I used the same
>> structure as provided by Madsen with test case.
>>
>> One obtained with FER is attached here : case.trace.
>>
>> Still I am doing something wrong?
>>
>> Warm regards
>> Fatima
>>
>>
>>
>> On Tue, May 16, 2017 at 12:01 PM, Fecher, Gerhard <fecher at uni-mainz.de>
>> wrote:
>>>
>>> My earlier remark (probably it appears more than once or in different ways
>>> in the mailing list)
>>> means that you cannot use the Engel-Vosko (EV) based functional for
>>> optimitzation of the crystal structure.
>>>
>>> If you read the paper of Engel and Vosco, you find that they optimized the
>>> exchange part of the functional.
>>> The method they used for that is the optimized potential model that is
>>> sometimes also called exact exchange method.
>>> If you check the contributions to the energy you will find that the EV
>>> contributes a much different amount of exchange energy Ex to the
>>> exchange-correlation energy Exc
>>> compared to other GGA's say Perdew-Burke-Ernzerhof (PBE).
>>>
>>> Note that (nearly) all exchange-correlation functionals have an exchange
>>> and a correlation part.
>>> (There might be methods where one or the other is not needed to be
>>> calculated, but that's a different story)
>>> Exception appear if the two parts cannot be divided from each other.
>>> Examples may be the Slater X_alpha fuctional or the Kohn-Sham functional
>>> that is sometimes called an exchange-only functional.
>>> If you read the paper of Engel and Vosco carefully, you will find that
>>> the latter, the Kohn-Sham xc functional, still enters
>>> the exchange potential and energy (v_x and E_x) of the Engel Vosko GGA as
>>> v^LDA, E^LDA.
>>> Indeed, one can use the Engel-Vosko functional as an exchange-only
>>> functional, however, in the old option 15 it was used together with the
>>> Perdew-Wang correlation part
>>> and thus the results will be different if you compare the "exchange-only"
>>> calculation to an "exchange-correlation" calculation.
>>>
>>> Note: The EV93 + PW91 functional may lead to strange magnetic states in
>>> spin polarized calculations.
>>> I use it only for semiconductors to "correct" the size of the band gap,
>>> as it is as a simple GGA much faster than other methods.
>>>
>>> For more you should always read and understand the original papers on the
>>> different functionals before using them.
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>>> "I think the problem, to be quite honest with you,
>>> is that you have never actually known what the question is."
>>>
>>> ====================================
>>> Dr. Gerhard H. Fecher
>>> Institut of Inorganic and Analytical Chemistry
>>> Johannes Gutenberg - University
>>> 55099 Mainz
>>> and
>>> Max Planck Institute for Chemical Physics of Solids
>>> 01187 Dresden
>>> ________________________________________
>>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von fatima
>>> DFT [fatimadft5 at gmail.com]
>>> Gesendet: Montag, 15. Mai 2017 14:49
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] Coult not reproduced results of CoSb3
>>>
>>> 1. For numeric options:
>>>
>>> Let me do a more careful calculation and will update.
>>>
>>> 2. For EX_EV93 EC_NONE VX_EV93 VC_NONE:
>>>
>>> I read one of your
>>> thread<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg03993.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=LMaOaeVWQ9wntJ9AKW-VgUuD6yW9B-pxzAOqw4sXMdE&s=F2Ydv6b2gYZGs-0blUJjDi8YBApi11rCGtD9-QhDFYo&e= >
>>> where you mentioned that: Note that the Engel-Vosko GGA is not designed for
>>> total energies but optimized for exact exchange only.
>>>
>>> Then I looked to UG and in table 7.4 and 7.6 where I got the information
>>> for EX_xx and VX_xx only. So I considered EC_xx and VC_xx should be EC_NONE
>>> and VC_NONE, respectively.
>>>
>>> Regards
>>> Fatima
>>>
>>> On Mon, May 15, 2017 at 5:22 PM, Fecher, Gerhard
>>> <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>> wrote:
>>> I did a fast test with Si, and I have clearly different band gaps when
>>> switching between PBE (option 13) and EV exchange parts of the GGA with
>>> different Correlation parts (15, 25, 26, or the corresponding EX, EC, VX, VC
>>> switches)
>>>
>>> It seems to me that you do not realy know what you are doing when you are
>>> switching to different exchange-correlation functionals.
>>>
>>> Who told you that EX_EV93 EC_NONE VX_EV93 VC_NONE is supposed for EV
>>> approach ?
>>>
>>> Georg Madsen pointed in his paper only on (E. Engel, S.H. Vosko, Phys.
>>> Rev. B 47 (1993) 13164–13174.) but there is no hint on the correlation part,
>>> from the cited Engel Vosko paper one expects that this was taken from the
>>> Perdew Wang 1991 GGA, however, there are also hints on GEA.
>>> Option 15 corresponds to the Engel Vosko exchange part combined with
>>> Perdew Wang 1991 correlation part
>>> 25 corresponds to the Engel Vosko exchange part combined with
>>> the LSDA correlation term
>>> 26 to a combination of 15 and 25 (roughly speaking).
>>>
>>> PS.: I would wonder if for CoSb3 all different functionals would give the
>>> same result as PBE.
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>>> "I think the problem, to be quite honest with you,
>>> is that you have never actually known what the question is."
>>>
>>> ====================================
>>> Dr. Gerhard H. Fecher
>>> Institut of Inorganic and Analytical Chemistry
>>> Johannes Gutenberg - University
>>> 55099 Mainz
>>> and
>>> Max Planck Institute for Chemical Physics of Solids
>>> 01187 Dresden
>>> ________________________________________
>>> Von: Wien
>>> [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>]
>>> im Auftrag von fatima DFT
>>> [fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com>]
>>> Gesendet: Montag, 15. Mai 2017 13:04
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] Coult not reproduced results of CoSb3
>>>
>>> Sir, See my pointwise answer:
>>>
>>> Did you save case.in0 after you changed to option 15 ?
>>>
>>> Yes, I saved after case.in0 after replacing PBE with 15.
>>>
>>> and did you NOT run again the initialisation (for PBE) after you changed
>>> to option 15 in case.in0 ?
>>>
>>> I did not run init_lapw again after replacing PBE with 15.
>>>
>>> If you use the new switches EX_... etc, and the results differ from
>>> earlier work, may be you have to set to the same correlation energy and
>>> potential (EC_xxx, VC_xxx) , that was used by Madsen
>>>
>>> Sir, I do not know which switched Pof. Madsen used for EC_xx and VC_xx. It
>>> is not mentioned in the paper so simpley I used NONE. Could you please tell
>>> me what switched I should use with EC/VC_xxx?
>>>
>>> Regards
>>> Fatima
>>>
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>>> "I think the problem, to be quite honest with you,
>>> is that you have never actually known what the question is."
>>>
>>> ====================================
>>> Dr. Gerhard H. Fecher
>>> Institut of Inorganic and Analytical Chemistry
>>> Johannes Gutenberg - University
>>> 55099 Mainz
>>> and
>>> Max Planck Institute for Chemical Physics of Solids
>>> 01187 Dresden
>>> ________________________________________
>>> Von: Wien
>>> [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>]
>>> im Auftrag von fatima DFT
>>> [fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com><mailto:fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com>>]
>>> Gesendet: Montag, 15. Mai 2017 11:56
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] Coult not reproduced results of CoSb3
>>>
>>> Sir, I did not test the options 25 and 26 but I tested option 15 which is
>>> exactly same as PBE. So, the option 15 is not the correct option.
>>> I initialised the case with option 15. when I saw case.in0 file PBE was
>>> printed there. I replaced that PBE with "15" and calculated further
>>> properties.
>>> In another directory, I ran the case with PBE option and compared results
>>> obtained from both and both are exactly same.
>>>
>>> Option EX_EV93 EC_NONE VX_EV93 VC_NONE gave me quite different results but
>>> then mu results are not in agreement with the reported in the test case of
>>> Boltztrap.
>>>
>>> Please correct me where I have mistaken? My thermoelectric properties are
>>> quite different that reported in test case.
>>>
>>> Warm regards
>>> Fatima
>>>
>>>
>>> On Mon, May 15, 2017 at 12:24 PM, Fecher, Gerhard
>>> <fecher at uni-mainz.de<mailto:fecher at uni-mainz.de><mailto:fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>><mailto:fecher at uni-mainz.de<mailto:fecher at uni-mainz.de><mailto:fecher at uni-mainz.de<mailto:fecher at uni-mainz.de>>>>
>>> wrote:
>>> If I read the code correctly then options 15, 25, and 26 should still be
>>> related to the functional of Engel and Vosco
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>>> "I think the problem, to be quite honest with you,
>>> is that you have never actually known what the question is."
>>>
>>> ====================================
>>> Dr. Gerhard H. Fecher
>>> Institut of Inorganic and Analytical Chemistry
>>> Johannes Gutenberg - University
>>> 55099 Mainz
>>> and
>>> Max Planck Institute for Chemical Physics of Solids
>>> 01187 Dresden
>>> ________________________________________
>>> Von: Wien
>>> [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>>]
>>> im Auftrag von fatima DFT
>>> [fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com><mailto:fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com>><mailto:fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com><mailto:fatimadft5 at gmail.com<mailto:fatimadft5 at gmail.com>>>]
>>> Gesendet: Samstag, 13. Mai 2017 23:18
>>> An: A Mailing list for WIEN2k users
>>> Betreff: [Wien] Coult not reproduced results of CoSb3
>>>
>>> Dear Sir
>>>
>>> I tried to reproduce the case.trace and case.condtens provide with
>>> Boltztrap test case.
>>> I took
>>> CoSb3.struct<https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_site_dftfatima5_letter_mailing-2Dlist-2Dqueries_CoSb3-5Fex.struct&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=LMaOaeVWQ9wntJ9AKW-VgUuD6yW9B-pxzAOqw4sXMdE&s=LOQT4XUvuMIQ0hur7ARaGoCU9bVSk9otG60BOLow7jo&e= >
>>> file and run it with EX_EV93 EC_NONE VX_EV93 VC_NONE (which is supposed for
>>> EV approach), RKMax=5.5, numk 300 shifted, non-sp, -ecut -6 Gmax=12, and
>>> then after scf I took 24000 non-shifted mesh after as mentioned in the
>>> calculation part of the original paper of Boltztrap: Madsen et al. Commun.
>>> 2006 under section: 3.1.2. Test case: CoSb3.
>>>
>>> scf was run using: run_lapw -p -i 300 -ec 0.00001 -cc 0.0001
>>>
>>> I see in the case of CoSb3 the authors reported FER: 0.55475(Ry) for a
>>> thermoelectric part but here I am getting 0.6497801651 with a gap 0.0554 Ry.
>>> .
>>> A complete scf run is here:
>>> CoSb3_15.tar.gz<https://urldefense.proofpoint.com/v2/url?u=https-3A__sites.google.com_site_dftfatima5_letter_mailing-2Dlist-2Dqueries_CoSb3-5F15.tar.gz&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=LMaOaeVWQ9wntJ9AKW-VgUuD6yW9B-pxzAOqw4sXMdE&s=G6yENQ7ZX6nItuJAEwGMg7NjX1y6P99ZT75ElDC0CkA&e= >,
>>>
>>>
>>> I also tested scf with option 15 (EV-GGA as suggested by Prof Fecher
>>> Fecher<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg04252.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=LMaOaeVWQ9wntJ9AKW-VgUuD6yW9B-pxzAOqw4sXMdE&s=qFeto2Lc74XUW5MQqFyjjHJKPA7SfTVm3JFKTw3UJrA&e= >
>>> and Dr.
>>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg03990.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=LMaOaeVWQ9wntJ9AKW-VgUuD6yW9B-pxzAOqw4sXMdE&s=ZP09qhfh6rvfEnjN43NvM-ZpqnlpY9C9VSdv_T1JmOg&e= >
>>> Tran<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg03990.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=LMaOaeVWQ9wntJ9AKW-VgUuD6yW9B-pxzAOqw4sXMdE&s=ZP09qhfh6rvfEnjN43NvM-ZpqnlpY9C9VSdv_T1JmOg&e= >
>>> got FER: 0.4971964326, GAP 0.0443(Ry). If I run init_lapw for option 15
>>> then it runs for PBE-GGA while prof Fecher and Dr. Tran suggested option 15
>>> for EV-GGA.
>>>
>>> Could you please correct me where I did a mistake?
>>>
>>> Warm regards
>>>
>>> Fatima
>>> _______________________________________________
>>> Wien mailing list
>>>
>>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>>>
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>>> _______________________________________________
>>> Wien mailing list
>>>
>>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>>
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Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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