On Fri, Nov 25, 2011 at 12:08 PM, Merlin Meheut <merlin.meheut at get.obs-mip.fr> wrote: > > Dear Axel, > > So you say you used ld1.x to generate both UPF and cpmd pseudopotentials, or > did you use another software?
i used a different software and that was many years ago. > In INPUT_LD1.txt they say this is still an "experimental feature"... > > Which software would you recommend to generate both pseudopotentials > consistently? i have no recommendation. i have not created any pseudopotentials since then and thus have no idea what shape the various programs are in. > I must admit I am not very confident with using ld1, but if it does the job > I should be able to handle it > (with a little bit of help probably...) . > > Another question: I have a very simple case, the O pseudopotential > (attached), which seems quite straightforward to convert > (with a 2s2 2p4 configuration, and no other l in the potential): > do you think that with these commands the result should be correct? Even if > I do not give the local projector originally used? the only way to know if the conversion is correct is to run some test calculations. i don't know what you mean by " I do not give the local projector originally used?" axel. > > $ ./cpmd2upf.x > Input file > O_MT_GIA_BLYP > Oxygen ?2s2 2p4 ?BLYP ?rc= 1.05 1.05 > lmax to use. (max. 1) > 1 > l local (max. 1) > 1 > Wavefunction # 1: label, occupancy > 2S, 2.0 > Wavefunction # 2: label, occupancy > 2P, 4.0 > Pseudopotential successfully converted > Output PP file in UPF format : ?O_MT_GIA_BLYP.UPF > > Thanks in advance, > > Merlin M?heut > > > > On 25/11/2011 17:24, Axel Kohlmeyer wrote: >> >> On Fri, Nov 25, 2011 at 11:02 AM, Merlin Meheut >> <merlin.meheut at get.obs-mip.fr> ?wrote: >>> >>> Hi Axel, >>> >>> Thanks for your help, >>> >>> To have some understanding on the problem, I compared the original and >>> converted pseudopotential files: if they are not exactly the same, >>> the spatial grid (<PP_R> ?in the UPF file, first column of all fields for >>> CPMD format), the wavefunction values (for 2S and 2P:<PP_PSWFC> >>> in the UPF file,&WAVEFUNCTION in CPMD) , and the NLCC fields >>> (<PP_NLCC> ?in the UPF file,&NLCC in CPMD) are exactly the same in both >>> files. I was not too much worried about the nlcc correction, for this >>> reason... >>> >>> However, for the rest of the file, the CPMD file has only a&POTENTIAL >>> field wit 2S and 2P potentials, whereas the UPF file have<PP_RAB> ?, >>> <PP_LOCAL>, and<PP_NONLOCAL> ?fields, and I do not see any agreement >>> between the two. What should be the connection? >> >> with CPMD potentials you have to indicate the local potential >> in the CPMD input file and then the kleinman-bylander procedure >> is done internally in CPMD, whereas in UPF this is already >> encoded in the pseudopotential. CPMD also offers to use >> gauss-hermite integration instead of kleinman-bylander >> (more expensive, but may be needed to avoid ghost >> states, e.g. for transition metals). >> >>> The cpmd file seems quite simple, with two wavefunctions, two potentials >>> and one nlcc field. Where is the difficulty of the conversion? >>> How are the two formats differing for the potentials? Since I have the >>> same values for the wavefunctions, spatial grid and nlcc, >>> shouldn't I have the same also for ?potentials? Maybe this is related to >>> a wrong choice for the local part? >> >> the problems are related to having to anticipate correctly >> the transformations, regridding, and re-normalizations that >> CPMD is doing. add to that that the occasional factor 2 >> since CPMD uses hartree atomic units while Q-E uses >> rydberg atomic units. >> >>> By the way, I began by the most difficult case: the O, H and Si >>> pseudopotentials I have do not contain nlcc corrections: >>> do you think that I can trust the conversion, even if I do not give the >>> correct local l? >> >> it is always better to start with the easiest case and >> make sure that it works. i am not saying that it is >> impossible what you want to do, but one has to make >> fairly detailed tests and know how the potentials were >> created to fill in the blanks. for exactly that reason, >> i found it simpler to start from a consistent atomic >> code that can produce both, CPMD format and UPF >> output, and then feed those potentials to both codes >> to see, if they can work well. >> >>> My problem for re-generating a pseudo is that I am not quite confident >>> in which recipe to use... Especially for Li.... >> >> Li is a quite difficult case. i think the NLCC version >> only works well for metallic Li and you may be better >> off to do a "semi-core" style potential for ionic Li. >> >>> Since you say cpmd comments can't be trusted, do you think rc are all >>> bogus? >> >> cannot trusted means, that you don't know. some are correct, >> some are bogus. it all depends on who created the potential >> and what this person assumed about how and by whom the >> potential will be used. most are more-or-less accurate. >> ?often you can tell bogus entries if ?the energy eigenvalue is >> identical to the previous state. but i also have seen potentials, >> where the comment section was that of a completely different potential... >> >> that is what i mean by unreliable... you can't really know from the file. >> >> axel. >> >>> Best regards, >>> >>> Merlin M?heut >>> >>> >>> >>> On 25/11/2011 16:03, Axel Kohlmeyer wrote: >>>> >>>> On Fri, Nov 25, 2011 at 9:27 AM, Merlin Meheut >>>> <merlin.meheut at get.obs-mip.fr> ? ?wrote: >>>>> >>>>> Dear pwscf users, >>>>> >>>>> I am trying to obtain consistent pseudopotentials to use in both CPMD >>>>> and >>>>> pwscf, precisely for O,H, Si and Li atoms. >>>>> I therefore took pseudopotentials from CPMD and tried the cpmd2upf.x >>>>> converter. >>>>> >>>>> I am however not sure of what I should do. In particular, I am not sure >>>>> of >>>>> the local reference state used in these pseudos. >>>>> Does this have an influence on the conversion, or is that just an >>>>> information written somewhere in comment in the UPF pseudopotential? >>>>> ? More generally, I am not sure of the recipes used to generate these >>>>> pseudos, and in which >>>>> extent they should be considered in the conversion. THe only >>>>> information I >>>>> have is inside the preamble of the pseudopotential files >>>>> (Pseudopotential report), which is reproduced below: >>>>> >>>>> For example, for the Li atom, I attached the cpmd pseudopotential and >>>>> here >>>>> are the instructions I gave for conversion: >>>>> >>>>> $ ./cpmd2upf.x >>>>> Input file> ? ?Li_MT_BLYP_NLCC.psp >>>> >>>> i don't think that anybody every got the NLCC conversion >>>> from CPMD to UPF working correctly. i remember i tried >>>> several iterations back and forth with paolo many years >>>> ago and then finally went the other route and regenerated >>>> pseudopotentials with from the same settings with paulo's >>>> atomic code and then converted the output to cpmd format >>>> and UPF alike. >>>> >>>> >>>>> amesh set to: ?1.002086 >>>>> ? ? ============================================================ >>>>> ? ? | ? ?Pseudopotential Report ? ? Thu Aug 22 12:57:11 1996 ? | >>>>> ? ? ------------------------------------------------------------ >>>>> ? ? | ?s channel: ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ?Atomic Symbol ? ? ? ? ? ? ? ? ? : ? LI ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ?Atomic Number ? ? ? ? ? ? ? ? ? : ? 3 ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Number of core states ? ? ? ? ? : ? 1 ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Number of valence states ? ? ? ?: ? 1 ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Exchange-Correlation Functional : ? ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ? ? Slater exchange : ? .6667 ? ? ? ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ? ? LDA correlation : Lee-Yang-Parr ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ? ? Exchange GC ? ? : Becke (1988) ? ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ? ? Correlation GC ?: Lee-Yang-Parr ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ?Electron Configuration : ? N ? L ?Occupation ? ? ? ? ? ?| >>>>> ? ? | ? ? ? ? ? ? ? ? ? ? ? ? ? ? 1 ? S ? ?2.0000 ? ? ? ? ? ? ?| >>>>> ? ? | ? ? ? ? ? ? ? ? ? ? ? ? ? ? 2 ? S ? ?1.0000 ? ? ? ? ? ? ?| >>>>> ? ? | ?Full Potential Total Energy ? ?-7.571372 ? ? ? ? ? ? ? ?| >>>>> ? ? | ?Trouiller-Martins normconserving PP ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ? ? n ? ?l ? ? ? ?rc ? ? ? energy ? ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ? ? 2 ? ?S ? ?2.2000 ? ? ?-.11501 ? ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ? ? 2 ? ?P ? ?2.2000 ? ? ?-.11501 ? ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ?Nonlinear core correction ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Core charge cutoff radius : ? 1.80000 ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Number of Mesh Points : ? 575 ? ? ? ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Pseudoatom Total Energy ? ?-.205704 ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? ============================================================ >>>>> ? ? | ?P-channel taken from: ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ? ? 2 ? ?S ? ?2.2000 ? ? ?-.21051 ? ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ? ? 2 ? ?P ? ?2.2000 ? ? ?-.13639 ? ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ? ? 3 ? ?D ? ?1.7031 ? ? ?-.13639 ? ? ? ? ? ? ? ? ? ? ? ?| >>>>> ? ? | ?Nonlinear core correction ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Core charge cutoff radius : ? 1.80000 ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Number of Mesh Points : ? 575 ? ? ? ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? | ?Pseudoatom Total Energy ? ?-.106791 ? ? ? ? ? ? ? ? ? ? | >>>>> ? ? ============================================================ >>>>> lmax to use. (max. 1)> ? ?1 >>>>> l local (max. 1)> ? ?0 >>>>> Wavefunction # 1: label, occupancy> ? ?2S, 1.0 >>>>> Wavefunction # 2: label, occupancy> ? ?2P, 0.0 >>>>> Pseudopotential successfully converted >>>>> Output PP file in UPF format : ?Li_MT_BLYP_NLCC.psp.UPF >>>>> *** PLEASE TEST BEFORE USING!!! *** >>>>> review the content of the PP_INFO fields >>>>> >>>>> >>>>> As you can see in the comment of the cpmd potential, the >>>>> pseudopotential >>>>> contains potentials (and wavefunctions) for 2S and 2P, >>>>> with the energy of 2P fixed at the same value that 2S. >>>> >>>> never trust those comments in CPMD pseudopotentials. >>>> the atomic code creates bogus entries in there (and >>>> nobody seemed to care to fix that issue) and some >>>> people "fix" them afterwards, others don't and some >>>> actually "fix" those tables incorrectly. several potentials >>>> also mix results from different calculations and then >>>> the comments can be completely bogus. >>>> >>>>> I am not sure of what recipe it corresponds to: is that some sort of >>>>> Hamann's approach? >>>> >>>> the atomic code shipped with CPMD is based on >>>> hamann's code, but heavily hacked. >>>> >>>>> Of course, I could test these converted pseudopotentials, but I would >>>>> like >>>>> to be aware of potential problems before. >>>> >>>> i would be very, *very* careful. particularly >>>> on pseudopotentials with NLCC. i suspect, >>>> but never found proof, that there are some >>>> cases where a bug in the atomic code related >>>> to NLCC is compensated by a corresponding >>>> bug in the CPMD code. >>>> >>>> axel. >>>> >>>>> I would be very thankfull for any help, >>>>> >>>>> Best regards, >>>>> >>>>> Merlin M?heut >>>>> >>>>> -- >>>>> Merlin M?heut >>>>> adresse labo: >>>>> G?osciences Environnement Toulouse >>>>> OMP ? - Universit? Paul Sabatier >>>>> 14 avenue Edouard Belin >>>>> 31400 Toulouse >>>>> FRANCE >>>>> tel: (+33) 5 61 33 26 21 >>>>> adresse personelle: >>>>> 3 rue du Puits Vert >>>>> 31000 Toulouse >>>>> port: (+33) 6 34 67 57 02 >>>>> pseudo skype: quantification >>>>> >>>>> >>>>> _______________________________________________ >>>>> Pw_forum mailing list >>>>> Pw_forum at pwscf.org >>>>> http://www.democritos.it/mailman/listinfo/pw_forum >>>>> >>>>> >>>> >>> >>> -- >>> Merlin M?heut >>> adresse labo: >>> G?osciences Environnement Toulouse >>> OMP ? - Universit? Paul Sabatier >>> 14 avenue Edouard Belin >>> 31400 Toulouse >>> FRANCE >>> tel: (+33) 5 61 33 26 21 >>> adresse personelle: >>> 3 rue du Puits Vert >>> 31000 Toulouse >>> port: (+33) 6 34 67 57 02 >>> pseudo skype: quantification >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> > > > -- > Merlin M?heut > adresse labo: > G?osciences Environnement Toulouse > OMP ? - Universit? Paul Sabatier > 14 avenue Edouard Belin > 31400 Toulouse > FRANCE > tel: (+33) 5 61 33 26 21 > adresse personelle: > 3 rue du Puits Vert > 31000 Toulouse > port: (+33) 6 34 67 57 02 > pseudo skype: quantification > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
