[Pw_forum] Pw_forum Digest, Vol 82, Issue 30
Tommaso Francese
neutrinofrancese at gmail.com
Thu May 29 12:16:07 CEST 2014
Thanks a lot for the help to both prof. Matteo Cococcioni and prof. Giuseppe Mattioli.
Best Regards,
Tommaso.
Il giorno 29/mag/2014, alle ore 12:00, pw_forum-request at pwscf.org ha scritto:
> Send Pw_forum mailing list submissions to
> pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
> http://pwscf.org/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
> pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
> pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
> 1. Re: Fermi energy (Giuseppe Mattioli)
> 2. Re: multiples site Hubbard U (Matteo Cococcioni)
> 3. Re: pw2wannier.x error (Giovanni Pizzi)
> 4. Problem Regarding neb calculation (RAMESWAR BHATTACHARJEE)
> 5. R: Fermi energy (DELLACA' Valentina (CRF))
> 6. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly
> (David Foster)
> 7. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly
> (David Foster)
> 8. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly
> (Tone Kokalj)
> 9. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly
> (David Foster)
> 10. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly
> (David Foster)
> 11. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly
> (Tone Kokalj)
> 12. Hubbard U (Tommy)
> 13. Re: Graphene_fixed calculation (Higuchi Toshiharu)
> 14. How to add supercell to QE i/p file (siddheshwar chopra)
> 15. Re: ibrav7 doesn't show the structure of BaNi2As2 correctly
> (David Foster)
> 16. Re: How to add supercell to QE i/p file (Sridhar Sadasivam)
> 17. Re: How to add supercell to QE i/p file (siddheshwar chopra)
> 18. Reg: To calculate EOS using Quantum espresso.
> (Peram sreenivasa reddy)
> 19. Conductivity measurements using QE... (siddheshwar chopra)
> 20. Counterpoise correction (Francis Jing)
> 21. resp_mat.f90 (Tommaso Francese)
> 22. Re: Hubbard U (Giuseppe Mattioli)
> 23. Re: Counterpoise correction (Ari P Seitsonen)
> 24. Re: Counterpoise correction (Tone Kokalj)
> 25. Re: Counterpoise correction (Giovanni Cantele)
> 26. Re: resp_mat.f90 (Matteo Cococcioni)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 28 May 2014 12:07:03 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] Fermi energy
> To: pw_forum at pwscf.org
> Message-ID:
> <20140528120703.Horde.7xfbZeBgnhETLYmgtlb9ng2 at webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes
>
>
> Dear Valentina
>
>> Is it already the Fermi Energy defined in the article by Zunger?
>
> Definitely not! You should individuate the valence band maximum and
> use the corresponding eigenvalue in the formula as a constant. The
> Fermi level is the variable (you calculate the formation energy at a
> given Fermi level, and, possibly, the transition level between two
> different charge states of the same defect). The rationale is that the
> position of transition levels should be independent on the Fermi
> level. I may suggest (but do not tell prof. Zunger, please...) that
> Van de Walle's paper is somewhat clearer:
>
> Van de Walle, C. G.; Neugebauer, J.; J. Appl. Phys. 2004, 95, 3851.
>
> A very recent review by Pacchioni and Di Valentin, which improves in
> some details the calculation of transition levels, can be found here:
>
> http://pubs.acs.org/doi/pdf/10.1021/ar4002944
>
> There is also another detail, often hidden into the papers. When you
> perform the calculations in a plane-wave/pseudopotential PBC
> framework, if you change the total charge, you also insert a
> background charge that shift the potential (defined up to a constant
> value) and, in turn, the eigenvalues. You should insert some DeltaV
> value in the formation energy formula to recover the shift. If the
> supercell is large, and the dielectric constant of the host matrix is
> high (let us say a >100-atom cell of TiO2, for instance), then DeltaV
> is negligibly small. Otherwise you can find something around some
> tenths of eV. However, Pacchioni and Di Valentin have tested a
> workaround for the estimate of DeltaV (see the review).
>
>> occupations='smearing' with degauss =1d-20
>
> I hope that it is degauss =1d-2
>
> HTH
>
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting "DELLACA' Valentina (CRF)" <valentina.dellaca at crf.it>:
>
>> Hi,
>> We are computing the formation energies of charged defects in
>> supercells. We are referring to Lany and Zunger, Phys. Rev. B 78,
>> 235104 (2008) Eq. (1).
>> The Fermi energy used here is defined as Ev (valence band maximun)
>> + delta E Fermi ; i.e. is defined with respect the valence band
>> maximum.
>> The system we are working with is an insulator, and we are using
>> occupations='smearing' with degauss =1d-20 in order to have the
>> Fermi Energy written in the log file.( Please, tell me if we are
>> doing something wrong here!)
>> The question is: the Fermi Energy that I read in the log file, is
>> defined respect to what? Is it already the Fermi Energy defined in
>> the article by Zunger?
>> Thanks,
>> Regards
>> Valentina
>>
>>
>> Valentina Dellac?
>> Group Materials Labs
>> PA&CT - Materials CAE Development & Virtual Analysis
>>
>>
>> Centro Ricerche Fiat S.C.p.A.
>> Sede legale e amministrativa: Strada Torino, 50
>> 10043 Orbassano (TO), Italia
>> Tel +39 011 9083138
>> Fax +39 011 9083666
>>
>> www.crf.it<http://www.crf.it>
>
>
> --
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Wed, 28 May 2014 12:18:43 +0200
> From: Matteo Cococcioni <matteo at umn.edu>
> Subject: Re: [Pw_forum] multiples site Hubbard U
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAMZASgFkre8Bo2cVnPD2k2kWZueKoP0cS+hi7OYEgS0oCMvWCA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Tommaso,
>
> the same supercell is good for both. You can calculate the U for both
> atomic species at the same time simply including both responses in the same
> response matrices.
>
> hope this helps.
>
> Matteo
>
>
> On Wed, May 28, 2014 at 11:47 AM, Tommaso Francese <
> neutrinofrancese at gmail.com> wrote:
>
>> Dear all,
>> i?m working on a Yttria doped Zirconia, YSZ. I have understood how to
>> calculate the U values for a single site, but how can i calculate the U
>> values for both the transition metal inside the same structure, e.g. Zr and
>> Y in YSZ structure? Do i have to build a supercell even in this case?
>> Thanks in advance,
>> Tommaso Francese.
>> Universit? C? Foscari of Venice.
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140528/918d1aa2/attachment-0001.html
>
> ------------------------------
>
> Message: 3
> Date: Wed, 28 May 2014 14:06:31 +0200
> From: Giovanni Pizzi <giovanni.pizzi at epfl.ch>
> Subject: Re: [Pw_forum] pw2wannier.x error
> To: pw_forum at pwscf.org
> Message-ID: <5385D147.9030208 at epfl.ch>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Rajdeep,
> at a quick glance everything seems ok, if you want a quantitative
> comparison you can also check the sample output files that we
> distributed with the paper: http://dx.doi.org/10.1016/j.cpc.2014.05.004
> (follow 'program summary URL', then 'download').
>
> If you have further questions specific on Wannier90, I suggest you to
> write on the Wannier mailing list rather than here (see instructions
> here: http://www.wannier.org/forum.html )
>
> Best,
>
> Giovanni
>
>
> On 05/27/2014 12:06 PM, Rajdeep Banerjee wrote:
>> Dear Giovanni Pizzi,
>> Thank you very much for your generous
>> help. I think wannier90-2.0.0 is compatible with espresso-5.0.3. Can
>> you please check the attached input and output files
>> (Si_boltzmann.tar.gz ) to see if there's any discrepancy (as I'm just
>> a beginner in wannier )Here's a step by step list of the things I did:
>> 1. downloaded "espresso+PHonon-5.0.3.tar.gz"
>> 2. unpacked: tar -zxvf espresso+PHonon-5.0.3.tar.gz
>> 3. cd espresso-5.0.3
>> 4. ./configure --enable-parallel
>> 5. make pw
>> 6. make pp
>>
>> I downloaded wannier90-2.0.0:
>> 1. cp ./config/make.sys.gfort ./make.sys
>> 2. make
>>
>> Then I ran the files in ./examples/example16/
>>
>>>> path/espresso-5.0.3/bin/pw.x < Si.scf > Si.scf.out
>>>> path/espresso-5.0.3/bin/pw.x < Si.nscf > Si.nscf.out
>>>> pathforwannier2.0.0/wannier90.x -pp Si
>>>> path/espresso-5.0.3/bin/pw2wannier90.x < Si.pw2wan > Si.pw2wan.out
>>>> pathforwannier2.0.0/wannier90.x Si
>>>> pathforwannier2.0.0/postw90.x Si
>>
>> All these were run in serial and parallel (except of course
>> wannier90.x) without error.
>>
>> Thanks a lot.
>>
>> Rajdeep Banerjee
>> JNCASR
>> Bangalore, India
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Giovanni Pizzi
> Post-doctoral Research Scientist
> EPFL STI IMX THEOS
> MXC 340 (B?timent MXC)
> Station 12
> CH-1015 Lausanne (Switzerland)
> Phone: +41 21 69 31124
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140528/133729e3/attachment-0001.html
>
> ------------------------------
>
> Message: 4
> Date: Wed, 28 May 2014 19:11:18 +0530
> From: RAMESWAR BHATTACHARJEE <bitub22 at gmail.com>
> Subject: [Pw_forum] Problem Regarding neb calculation
> To: pw_forum at pwscf.org
> Message-ID:
> <CAHPw7QHmEPaForNh0e=776_rM1SbJDt1iJAF-VeQ+ba_M-mkZw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
> I am performing a neb calculation for 1,5 -hydrogen shift.I gave no of
> image 10.But those image i am getting very terrible ,they are very high
> energetic.I tried many times but I am getting the same.My input is given
> below
> ---------------------------------------------------------------------------------------------------------------------------------
> BEGIN
> BEGIN_PATH_INPUT
> &PATH
> restart_mode = 'from_scratch'
> string_method = 'neb',
> nstep_path = 250,
> ds = 2.D0,
> opt_scheme = "broyden",
> num_of_images = 10,
> k_max = 0.3D0,
> k_min = 0.2D0,
> path_thr = 0.1D0,
> CI_scheme = "auto",
> /
> END_PATH_INPUT
> BEGIN_ENGINE_INPUT
> &CONTROL
> outdir =
> '/work/spad/rameswar/NEB_acoh/neb_pentadiene/' ,
> pseudo_dir = '/work/spad/espresso-5.0/pseudo/' ,
> prefix = 'pentadiene' ,
>
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 1.8903
> nat = 13,
> ntyp = 2,
> ecutwfc = 30 ,
> ecutrho = 300 ,
> occupations = 'smearing' ,
> smearing = 'gaussian'
> degauss = 0.01
> tot_charge=0,
> nosym = .true.
> /
> &ELECTRONS
> electron_maxstep = 1000 ,
> conv_thr = 1.0d-6
> mixing_beta = 0.3 ,
> diagonalization='david'
> diago_david_ndim = 4
> /
> &IONS
> upscale = 100 ,
>
> /
> &CELL
> cell_dynamics='bfgs',
> press = 0.0
> /
> ATOMIC_SPECIES
> H 1.008 H.pbe-van_ak.UPF
> C 12.0107 C.pbe-van_ak.UPF
>
> BEGIN_POSITIONS
> FIRST_IMAGE
> ATOMIC_POSITIONS angstrom
> C 1.31953600 0.39251400 -0.19343100
> H 2.06529200 0.99605700 -0.71272700
> C 0.05078000 1.08150100 0.07624800
> H 0.14286600 2.15744500 0.22388600
> C -1.19511100 0.56812000 0.11418900
> H -2.00384900 1.26564900 0.33037400
> C 1.66688000 -0.85585100 0.16169100
> H 1.00988300 -1.50109900 0.73605200
> H 2.64463400 -1.25497800 -0.09145400
> C -1.61619400 -0.85095500 -0.13977400
> H -0.86303200 -1.40706100 -0.70511400
> H -1.79063100 -1.39166100 0.80077400
> H -2.56051200 -0.87631800 -0.69533200
> LAST_IMAGE
> ATOMIC_POSITIONS angstrom
> C -1.19534800 0.56802500 -0.11421000
> H -2.00438700 1.26537500 -0.32984500
> C 0.05037100 1.08169200 -0.07634100
> H 0.14251100 2.15766000 -0.22366400
> C 1.31930100 0.39264000 0.19337400
> H 2.06491000 0.99644800 0.71260700
> C -1.61573100 -0.85129100 0.13977700
> H -1.78972900 -1.39225000 -0.80073900
> H -2.56016400 -0.87714600 0.69510400
> C 1.66702300 -0.85563500 -0.16164600
> H -0.86209300 -1.40685600 0.70503200
> H 1.01027200 -1.50148700 -0.73565400
> H 2.64498300 -1.25433600 0.09143800
>
> END_POSITIONS
>
> K_POINTS gamma
>
> CELL_PARAMETERS
> 20.00 0.000 0.000
> 0.000 20.000 0.000
> 0.000 0.000 20.0000
> END_ENGINE_INPUT
> END
>
> -------------------------------------------------------------------------------------------------------------------------------
>
>
> and the coordinate of the images are
> -----------------------------------------------------------------------------------------------------------------------------------
> first_image
> C 1.3195360000 0.3925140000 -0.1934310000
> H 2.0652920000 0.9960570000 -0.7127270000
> C 0.0507800000 1.0815010000 0.0762480000
> H 0.1428660000 2.1574450000 0.2238860000
> C -1.1951110000 0.5681200000 0.1141890000
> H -2.0038490000 1.2656490000 0.3303740000
> C 1.6668800000 -0.8558510000 0.1616910000
> H 1.0098830000 -1.5010990000 0.7360520000
> H 2.6446340000 -1.2549780000 -0.0914540000
> C -1.6161940000 -0.8509550000 -0.1397740000
> H -0.8630320000 -1.4070610000 -0.7051140000
> H -1.7906310000 -1.3916610000 0.8007740000
> H -2.5605120000 -0.8763180000 -0.6953320000
> intermediate_image 1
> C 1.0416235670 0.4096826261 -0.1847281913
> H 1.6124607436 1.0267761067 -0.6708528399
> C 0.0537058850 1.0860702728 0.0596630422
> H 0.1428460638 2.1576140221 0.1739526568
> C -0.9199608069 0.5450727328 0.1232272746
> H -1.5512985038 1.2363516284 0.3734291705
> C 1.2981007866 -0.8528495649 0.1593086615
> H 0.6962406140 -1.4898303363 0.5653138105
> H 2.0674711412 -1.2145164128 -0.0045940149
> C -1.2504287178 -0.8463507998 -0.1379062740
> H -0.8587514466 -1.4116254973 -0.5513732775
> H -1.4782928984 -1.4045884656 0.6307027960
> H -1.9830206898 -0.9185018154 -0.6095645184
> intermediate_image 2
> C 0.7697708965 0.4198288397 -0.1781298039
> H 1.1576798732 1.0584049209 -0.6299548953
> C 0.0600373019 1.1062813519 0.0442962608
> H 0.1428386007 2.1578869519 0.1237678121
> C -0.6539753372 0.5118928036 0.1335399475
> H -1.0971330198 1.2078106990 0.4173145558
> C 0.9212569220 -0.8438869413 0.1580428030
> H 0.3810863513 -1.4792141963 0.3937583913
> H 1.4957342148 -1.1792660778 0.0820502918
> C -0.8723392467 -0.8299444788 -0.1292797358
> H -0.8589855856 -1.4266486470 -0.3986380386
> H -1.1648720529 -1.4181501883 0.4604625178
> H -1.4102486256 -0.9617493545 -0.5293429090
> intermediate_image 3
> C 0.5152709718 0.4164260568 -0.1815486968
> H 0.6986982750 1.0908440287 -0.5905036296
> C 0.0627472742 1.1566352211 0.0253546832
> H 0.1427755023 2.1583161254 0.0731925773
> C -0.4014949867 0.4650729032 0.1571386960
> H -0.6390783549 1.1795902675 0.4645508606
> C 0.5324329659 -0.8140711069 0.1540264641
> H 0.0657799714 -1.4716702851 0.2203884887
> H 0.9349463549 -1.1638419454 0.1759490522
> C -0.4781050609 -0.8230493527 -0.1175326270
> H -0.8714517559 -1.4255596409 -0.2343839151
> H -0.8508633194 -1.4331811207 0.2942385733
> H -0.8406517784 -1.0123247430 -0.4715073100
> intermediate_image 4
> C 0.2787694936 0.4133995319 -0.2941708064
> H 0.2088503172 1.1275631771 -0.5637816490
> C 0.0568888419 1.1950962371 0.0007780485
> H 0.1429175143 2.1583892534 0.0190973599
> C -0.1552204492 0.4306419342 0.2908511281
> H -0.1530540411 1.1512497159 0.5343678558
> C 0.2537009233 -0.7461400629 0.2226441223
> H -0.2467315902 -1.4712624484 0.0300927454
> H 0.3135381160 -1.1855709022 0.3223140066
> C -0.2037123083 -0.7564542621 -0.1926243029
> H -0.8859977082 -1.4104737852 -0.0664084280
> H -0.5323440561 -1.4522500049 0.1159392834
> H -0.2064322945 -1.1310654114 -0.4267527875
> intermediate_image 5
> C -0.1115876668 0.4269928554 -0.3008617870
> H -0.0930377972 1.1470010345 -0.5409666281
> C 0.0562258918 1.1965905485 0.0009822449
> H 0.1429224793 2.1584063967 -0.0123636558
> C 0.2356282630 0.4153249469 0.3020697380
> H 0.1487946133 1.1318737416 0.5598152551
> C -0.1611903412 -0.7542762665 0.2105957709
> H -0.4990534627 -1.4540644055 -0.0949995760
> H -0.1257034359 -1.1406838592 0.4153835240
> C 0.2115378755 -0.7429183752 -0.2366369732
> H -0.8859304121 -1.4104266076 0.0446838834
> H -0.2812713037 -1.4700597929 -0.0039106157
> H 0.2339335275 -1.1806735747 -0.3382816195
> intermediate_image 6
> C -0.4014272064 0.4649683123 -0.1571127693
> H -0.6391673180 1.1792736818 -0.4642506604
> C 0.0626008101 1.1566646778 -0.0254538503
> H 0.1426587089 2.1583862967 -0.0729547358
> C 0.5150783912 0.4165784260 0.1814594883
> H 0.6984705317 1.0911965754 0.5905762897
> C -0.4777203227 -0.8233191632 0.1176047364
> H -0.8502910428 -1.4334542304 -0.2940406376
> H -0.8403177395 -1.0130648561 0.4712712403
> C 0.5321642170 -0.8138536755 -0.1539666924
> H -0.8711631070 -1.4255566070 0.2342325112
> H 0.0656390413 -1.4717233751 -0.2200530275
> H 0.9349299266 -1.1630804517 -0.1760670382
> intermediate_image 7
> C -0.6540926426 0.5117847521 -0.1335649407
> H -1.0974670860 1.2075139819 -0.4169306314
> C 0.0598067280 1.1063825854 -0.0443914639
> H 0.1426416757 2.1580055595 -0.1235459667
> C 0.7696384692 0.4199588647 0.1780830306
> H 1.1574983643 1.0587665913 0.6299769792
> C -0.8720278169 -0.8301974232 0.1292812646
> H -1.1642569308 -1.4185234487 -0.4603486709
> H -1.4100522160 -0.9625446967 0.5291524682
> C 0.9212481920 -0.8436552585 -0.1580088351
> H -0.8584542009 -1.4265788672 0.3985788894
> H 0.3811905012 -1.4793813800 -0.3934381793
> H 1.4959376694 -1.1785749433 -0.0821162445
> intermediate_image 8
> C -0.9201430644 0.5449713763 -0.1232516573
> H -1.5517343360 1.2360652468 -0.3729725461
> C 0.0533905907 1.0862173983 -0.0597553868
> H 0.1425698921 2.1577810033 -0.1737307337
> C 1.0414389172 0.4098096406 0.1846752988
> H 1.6121794999 1.0271532518 0.6708041505
> C -1.2500420892 -0.8466659630 0.1379098688
> H -1.4775338524 -1.4050691232 -0.6306277600
> H -1.9827488578 -0.9193111730 0.6093589204
> C 1.2981731324 -0.8526231990 -0.1592693760
> H -0.8580137776 -1.4114702974 0.5512968311
> H 0.6964863918 -1.4901087050 -0.5649549149
> H 2.0677428150 -1.2138519535 0.0045539681
> last_image
> C -1.1953480000 0.5680250000 -0.1142100000
> H -2.0043870000 1.2653750000 -0.3298450000
> C 0.0503710000 1.0816920000 -0.0763410000
> H 0.1425110000 2.1576600000 -0.2236640000
> C 1.3193010000 0.3926400000 0.1933740000
> H 2.0649100000 0.9964480000 0.7126070000
> C -1.6157310000 -0.8512910000 0.1397770000
> H -1.7897290000 -1.3922500000 -0.8007390000
> H -2.5601640000 -0.8771460000 0.6951040000
> C 1.6670230000 -0.8556350000 -0.1616460000
> H -0.8620930000 -1.4068560000 0.7050320000
> H 1.0102720000 -1.5014870000 -0.7356540000
> H 2.6449830000 -1.2543360000 0.0914380000
>
> -------------------------------------------------------------------------------------------------------------------------
>
> So can anybody help me to sort out the problem.I am also getting the same
> result for acetic acid dimer proton transfer also.All suggestion will be
> highly appreciated.Thank you.
>
> Best regards
> Rameswar Bhattacharjee
> Dept.of Spectroscopy
> IACS Kolkata,
> India.
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140528/62e282cd/attachment-0001.html
>
> ------------------------------
>
> Message: 5
> Date: Wed, 28 May 2014 16:18:54 +0200
> From: "DELLACA' Valentina (CRF)" <valentina.dellaca at crf.it>
> Subject: [Pw_forum] R: Fermi energy
> To: PWSCF Forum <pw_forum at pwscf.org>, Giuseppe Mattioli
> <giuseppe.mattioli at ism.cnr.it>
> Cc: "SGROI Mauro Francesco \(CRF\)" <mauro.sgroi at crf.it>
> Message-ID:
> <006F1CBCC91B524BB5A44CB8147B0060E30FD9974A at MXCL12.fgremc.it>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Giuseppe,
> Thanks a lot. Indeed it was a 1d-2.
> I am going to read the articles you suggested.
> Best regards,
> Valentina
>
> Valentina Dellac?
> Group Materials Labs
> PA&CT ? Materials CAE Development & Virtual Analysis
>
> ?
> Centro Ricerche Fiat S.C.p.A.
> Sede legale e amministrativa: Strada Torino, 50
> 10043 Orbassano (TO), Italia
> Tel? +39 011 9083138
> Fax +39 011 9083666
>
> www.crf.it
>
>
> -----Messaggio originale-----
> Da: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] Per conto di Giuseppe Mattioli
> Inviato: mercoled? 28 maggio 2014 12:07
> A: pw_forum at pwscf.org
> Oggetto: Re: [Pw_forum] Fermi energy
>
>
> Dear Valentina
>
>> Is it already the Fermi Energy defined in the article by Zunger?
>
> Definitely not! You should individuate the valence band maximum and use the corresponding eigenvalue in the formula as a constant. The Fermi level is the variable (you calculate the formation energy at a given Fermi level, and, possibly, the transition level between two different charge states of the same defect). The rationale is that the position of transition levels should be independent on the Fermi level. I may suggest (but do not tell prof. Zunger, please...) that Van de Walle's paper is somewhat clearer:
>
> Van de Walle, C. G.; Neugebauer, J.; J. Appl. Phys. 2004, 95, 3851.
>
> A very recent review by Pacchioni and Di Valentin, which improves in some details the calculation of transition levels, can be found here:
>
> http://pubs.acs.org/doi/pdf/10.1021/ar4002944
>
> There is also another detail, often hidden into the papers. When you perform the calculations in a plane-wave/pseudopotential PBC framework, if you change the total charge, you also insert a background charge that shift the potential (defined up to a constant
> value) and, in turn, the eigenvalues. You should insert some DeltaV value in the formation energy formula to recover the shift. If the supercell is large, and the dielectric constant of the host matrix is high (let us say a >100-atom cell of TiO2, for instance), then DeltaV is negligibly small. Otherwise you can find something around some tenths of eV. However, Pacchioni and Di Valentin have tested a workaround for the estimate of DeltaV (see the review).
>
>> occupations='smearing' with degauss =1d-20
>
> I hope that it is degauss =1d-2
>
> HTH
>
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting "DELLACA' Valentina (CRF)" <valentina.dellaca at crf.it>:
>
>> Hi,
>> We are computing the formation energies of charged defects in
>> supercells. We are referring to Lany and Zunger, Phys. Rev. B 78,
>> 235104 (2008) Eq. (1).
>> The Fermi energy used here is defined as Ev (valence band maximun)
>> + delta E Fermi ; i.e. is defined with respect the valence band
>> maximum.
>> The system we are working with is an insulator, and we are using
>> occupations='smearing' with degauss =1d-20 in order to have the Fermi
>> Energy written in the log file.( Please, tell me if we are doing
>> something wrong here!) The question is: the Fermi Energy that I read
>> in the log file, is defined respect to what? Is it already the Fermi
>> Energy defined in the article by Zunger?
>> Thanks,
>> Regards
>> Valentina
>>
>>
>> Valentina Dellac?
>> Group Materials Labs
>> PA&CT - Materials CAE Development & Virtual Analysis
>>
>>
>> Centro Ricerche Fiat S.C.p.A.
>> Sede legale e amministrativa: Strada Torino, 50
>> 10043 Orbassano (TO), Italia
>> Tel +39 011 9083138
>> Fax +39 011 9083666
>>
>> www.crf.it<http://www.crf.it>
>
>
> --
> ********************************************************
> - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ------------------------------
>
> Message: 6
> Date: Wed, 28 May 2014 08:51:58 -0700 (PDT)
> From: David Foster <davidfoster751 at yahoo.com>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2
> correctly
> To: pw_forum at pwscf.org, tone.kokalj at ijs.si
> Message-ID:
> <1401292318.90978.YahooMailBasic at web125404.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Prof. Kokalj
> Thank you very much for your kindness. I checked the positions that I gathered from MS Visualizer to prepare ibrav=7 input. I have attached two cif files, one belonging to primitive_p1, and the other belonging to conventional_p1 (here p1 means no symmetry or all atoms). Both files I generated from MS. You can see that the lattice parameters that have been used for crystal positions of atoms (from primitive_p1.cif) all belong to the primitive. Please check the files.
> If the files areopened with other programs such as Vesta, you can see the positions of file primitive_p1.cif are relative to primitive translational vectors.
> It will be appreciated if you help.
> PS: I generated nanotube (ibrav=12) by this method and everything is OK. If it is necessary, I can send it too.
> Thanks again, and sorry for delay.
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
> --------------------------------------------
> On Tue, 5/27/14, Tone Kokalj <tone.kokalj at ijs.si> wrote:
>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
> To: pw_forum at pwscf.org
> Date: Tuesday, May 27, 2014, 11:56 PM
>
> On Tue, 2014-05-27 at 10:50 -0700,
> David Foster wrote:
>> Dear Prof. Kokalj
>> Thank you again for your guide. I usually use it, but
> introducing 0<ibrav<14 in cases which there are
> symmetry, increases speed of calculations.
>
> In this case, one way to convert is this: first convert
> from
> "crystal-conventional" coordinates to Cartesian and then
> from Cartesian
> to "crystal-primitive". This involves a bit of matrix
> algebra and
> "octave" program comes very handy in this respect.
>
> Regards.
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint
> attachments.
> See:? http://www.gnu.org/philosophy/no-word-attachments.html
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: conventional_p1.cif
> Type: x-unknown/x-cif
> Size: 2148 bytes
> Desc: not available
> Url : http://pwscf.org/pipermail/pw_forum/attachments/20140528/c023eedd/attachment-0002.bin
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: primitive_p1.cif
> Type: x-unknown/x-cif
> Size: 1600 bytes
> Desc: not available
> Url : http://pwscf.org/pipermail/pw_forum/attachments/20140528/c023eedd/attachment-0003.bin
>
> ------------------------------
>
> Message: 7
> Date: Wed, 28 May 2014 08:59:35 -0700 (PDT)
> From: David Foster <davidfoster751 at yahoo.com>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2
> correctly
> To: pw_forum at pwscf.org, tone.kokalj at ijs.si
> Message-ID:
> <1401292775.76552.YahooMailBasic at web125402.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset=iso-8859-1
>
> Dear Prof. Kokalj
> Please change .bin extensions to .cif to see the files.
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
> --------------------------------------------
> On Tue, 5/27/14, Tone Kokalj <tone.kokalj at ijs.si> wrote:
>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
> To: pw_forum at pwscf.org
> Date: Tuesday, May 27, 2014, 11:56 PM
>
> On Tue, 2014-05-27 at 10:50 -0700,
> David Foster wrote:
>> Dear Prof. Kokalj
>> Thank you again for your guide. I usually use it, but
> introducing 0<ibrav<14 in cases which there are
> symmetry, increases speed of calculations.
>
> In this case, one way to convert is this: first convert
> from
> "crystal-conventional" coordinates to Cartesian and then
> from Cartesian
> to "crystal-primitive". This involves a bit of matrix
> algebra and
> "octave" program comes very handy in this respect.
>
> Regards.
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint
> attachments.
> See:? http://www.gnu.org/philosophy/no-word-attachments.html
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> ------------------------------
>
> Message: 8
> Date: Wed, 28 May 2014 18:25:20 +0200
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2
> correctly
> To: pw_forum at pwscf.org
> Message-ID: <1401294320.27691.90.camel at catalyst.ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> On Wed, 2014-05-28 at 08:51 -0700, David Foster wrote:
>> Dear Prof. Kokalj
>> Thank you very much for your kindness. I checked the positions that I gathered from MS Visualizer to prepare ibrav=7 input.
>
> Don't know what is MS Visualizer. Anyway I took a closer look and
> realized that the problem is the lattice definition, which is different
> in the two cases (MS Visualizer vs QE). All you need to do is to swap
> the columns, i.e., this will work for ibrav=7:
>
> ATOMIC_POSITIONS crystal
> Ba 0.00000 0.00000 0.00000
> As 0.00000 0.34710 0.34710
> As 0.00000 0.65290 0.65290
> Ni 0.50000 0.75000 0.25000
> Ni 0.50000 0.25000 0.75000
>
>
> Regards, Tone
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
> ------------------------------
>
> Message: 9
> Date: Wed, 28 May 2014 09:37:16 -0700 (PDT)
> From: David Foster <davidfoster751 at yahoo.com>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2
> correctly
> To: pw_forum at pwscf.org, tone.kokalj at ijs.si
> Message-ID:
> <1401295036.32140.YahooMailBasic at web125401.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset=iso-8859-1
>
> Dear Prof. Kokalj
>
> Thank you for your help. The problem is solved with your help.
>
> Thanks again.
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
> --------------------------------------------
> On Wed, 5/28/14, Tone Kokalj <tone.kokalj at ijs.si> wrote:
>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
> To: pw_forum at pwscf.org
> Date: Wednesday, May 28, 2014, 9:25 AM
>
> On Wed, 2014-05-28 at 08:51 -0700,
> David Foster wrote:
>> Dear Prof. Kokalj
>> Thank you very much for your kindness. I checked the
> positions that I gathered from MS Visualizer to prepare
> ibrav=7 input.
>
> Don't know what is MS Visualizer. Anyway I took a closer
> look and
> realized that the problem is the lattice definition, which
> is different
> in the two cases (MS Visualizer vs QE). All you need to do
> is to swap
> the columns, i.e., this will work for ibrav=7:
>
> ATOMIC_POSITIONS crystal
> ? Ba? ? 0.00000? ?
> 0.00000???0.00000
> ? As? ? 0.00000? ?
> 0.34710???0.34710
> ? As? ? 0.00000? ?
> 0.65290???0.65290
> ? Ni? ? 0.50000? ?
> 0.75000???0.25000
> ? Ni? ? 0.50000? ?
> 0.25000???0.75000
>
>
> Regards, Tone
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint
> attachments.
> See:? http://www.gnu.org/philosophy/no-word-attachments.html
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> ------------------------------
>
> Message: 10
> Date: Wed, 28 May 2014 10:43:08 -0700 (PDT)
> From: David Foster <davidfoster751 at yahoo.com>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2
> correctly
> To: pw_forum at pwscf.org, tone.kokalj at ijs.si
> Message-ID:
> <1401298988.32807.YahooMailBasic at web125404.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset=iso-8859-1
>
> Dear Prof. Kokalj
>
> Maybe this question bored you, but it is important for me. Sorry for any inconvenience.
>
> Would you please give me more information that how to recognize the difference in the lattice definition. If I am right in both softwares (QE and MS) A=B<C.
>
> So, how did you recognize the difference?
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
> --------------------------------------------
> On Wed, 5/28/14, Tone Kokalj <tone.kokalj at ijs.si> wrote:
>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
> To: pw_forum at pwscf.org
> Date: Wednesday, May 28, 2014, 9:25 AM
>
> On Wed, 2014-05-28 at 08:51 -0700,
> David Foster wrote:
>> Dear Prof. Kokalj
>> Thank you very much for your kindness. I checked the
> positions that I gathered from MS Visualizer to prepare
> ibrav=7 input.
>
> Don't know what is MS Visualizer. Anyway I took a closer
> look and
> realized that the problem is the lattice definition, which
> is different
> in the two cases (MS Visualizer vs QE). All you need to do
> is to swap
> the columns, i.e., this will work for ibrav=7:
>
> ATOMIC_POSITIONS crystal
> ? Ba? ? 0.00000? ?
> 0.00000???0.00000
> ? As? ? 0.00000? ?
> 0.34710???0.34710
> ? As? ? 0.00000? ?
> 0.65290???0.65290
> ? Ni? ? 0.50000? ?
> 0.75000???0.25000
> ? Ni? ? 0.50000? ?
> 0.25000???0.75000
>
>
> Regards, Tone
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint
> attachments.
> See:? http://www.gnu.org/philosophy/no-word-attachments.html
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> ------------------------------
>
> Message: 11
> Date: Wed, 28 May 2014 22:25:31 +0200
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2
> correctly
> To: pw_forum at pwscf.org
> Message-ID: <1401308731.27236.31.camel at catalyst.ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> On Wed, 2014-05-28 at 10:43 -0700, David Foster wrote:
>> Dear Prof. Kokalj
>>
>> Maybe this question bored you, but it is important for me. Sorry for any inconvenience.
>>
>> Would you please give me more information that how to recognize the difference in the lattice definition.
>> If I am right in both softwares (QE and MS) A=B<C.
>>
>> So, how did you recognize the difference?
>
> Actually I didn't (at least initially). But from experience I know that
> such kinds of problems are typically due to mismatches in lattice
> definitions. Your reference to A=B<C pertains to conventional
> tetragonal-body-centered cell. This typically implies that conventional
> lattice vectors are
>
> V1=(a,0,0)
> V2=(0,b,0)
> V3=(0,0,c)
>
> But then there are multiple choices how to choose primitive vectors. The
> QE definition is (see INPUT_PW.txt):
>
> v1=(a/2)(1,-1,c/a)
> v2=(a/2)(1,1,c/a)
> v3=(a/2)(-1,-1,c/a)
>
> but it can equally well be this (1st and 3rd vectors swapped):
>
> v1=(a/2)(-1,-1,c/a)
> v2=(a/2)(1,1,c/a)
> v3=(a/2)(1,-1,c/a)
>
> or any other possibility. To see what effect this have when the
> coordinates are specified in fractions of lattice vectors (i.e. crystal
> coordinates), consider these two possibilities (patch appropriately your
> input file):
>
>
> &system
> ibrav=0, celldm(1)=7.83745,
> ...
>
> CELL_PARAMETERS
> 0.5 -0.5 1.400757
> 0.5 0.5 1.400757
> -0.5 -0.5 1.400757
>
> ATOMIC_POSITIONS crystal
> Ba 0.00000 0.00000 0.00000
> As 0.34710 0.34710 0.00000
> As 0.65290 0.65290 0.00000
> Ni 0.75000 0.25000 0.50000
> Ni 0.25000 0.75000 0.50000
>
>
> versus:
>
>
> &system
> ibrav=0, celldm(1)=7.83745,
> ...
> CELL_PARAMETERS
> -0.5 -0.5 1.400757
> 0.5 0.5 1.400757
> 0.5 -0.5 1.400757
>
> ATOMIC_POSITIONS crystal
> Ba 0.00000 0.00000 0.00000
> As 0.34710 0.34710 0.00000
> As 0.65290 0.65290 0.00000
> Ni 0.75000 0.25000 0.50000
> Ni 0.25000 0.75000 0.50000
>
>
> The second version gives correct structure, but the first version not.
>
>
> Regards, Tone
>
>
> PS: David, please just call me "Tone" w/o any "prof." prefix, which I am not.
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
> ------------------------------
>
> Message: 12
> Date: Wed, 28 May 2014 23:10:46 +0200
> From: Tommy <neutrinofrancese at gmail.com>
> Subject: [Pw_forum] Hubbard U
> To: "Pw_forum at pwscf.org" <Pw_forum at pwscf.org>
> Message-ID: <53865107.220dc30a.7520.044f at mx.google.com>
> Content-Type: text/plain; charset="windows-1252"
>
> Dear all,
> i'm working on a Yttria doped Zirconia, YSZ. I have understood how to calculate the U values for a single site, but how can i calculate the U values for both the transition metal inside the same structure, e.g. Zr and Y in YSZ structure? Do i have to build a supercell even in this case? Do you think that i need to calculate also the oxygen U contribute?
> Sorry for the trivial question, but I'm deeply interested in the method and understand every feature.
> Thanks in advance,
> Tommaso Francese.
> Universit? C? Foscari of Venice.
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140528/2219ca4f/attachment-0001.html
>
> ------------------------------
>
> Message: 13
> Date: Thu, 29 May 2014 07:49:10 +0900
> From: "Higuchi Toshiharu" <toshihigu at r7.dion.ne.jp>
> Subject: Re: [Pw_forum] Graphene_fixed calculation
> To: "'Ari Paavo Seitsonen'" <Ari.P.Seitsonen at iki.fi>, "'PWSCF Forum'"
> <pw_forum at pwscf.org>
> Message-ID: <001801cf7ac7$0ae2f3c0$20a8db40$@dion.ne.jp>
> Content-Type: text/plain; charset="UTF-8"
>
> Dear Dr. Seitsonen,
>
> Thank you very much for your kindness reply.
> I changed the k points, however the band gap was not 0 eV.
> If you have any comment, please teach me.
>
> k-point(automatic) HOMO LUMO band gap
> 40 40 1 1 1 1 -0.8642 eV -0.6635 eV 0.2007 eV
> 40 40 1 0 0 0 -0.9682 eV -0.5618 eV 0.4064 eV
> 40 40 1 0 0 1 -0.9686 eV -0.5622 eV 0.4064 eV
>
> (band gap = LUMO - HOMO)
> ***********************************************
> Dr. Toshiharu Higuchi
> University of Tsukuba/ Japan
> E-Mail: toshihigu at r7.dion.ne.jp
> ***********************************************
>
>
> -----Original Message-----
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Ari P Seitsonen
> Sent: Tuesday, May 27, 2014 7:08 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Graphene_fixed calculation
>
>
> Dear Toshiharu Higuchi,
>
> How did you determine the band gap? Do you have a k point exactly at the point K of the Brillouin zone? I would guess no, and like I mentioned recently, I do not think that shifting the Monkhorst-Pack k point grid away from the Gamma (or Gamma-bar in two dimensions) point is a good idea.
>
> Greetings,
>
> apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
> Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
>
>
> On Tue, 27 May 2014, Higuchi Toshiharu wrote:
>
>>
>> Dear Quantum-ESRESSO users,
>>
>> I would like to calculate the local density of state of graphene and
>> graphene
>>
>> related materials.
>>
>> Using the following pw.in file, I calculated the scf under ?occupation
>> = fixed?,
>>
>> and get the HOMO = -0.8642 eV, and LUMO = -0.6635 eV. This results
>> indicate
>>
>> that this graphene is an insulator having a band gap of 0.2007 eV.
>>
>> However, this model is half-metal having a band gap of 0.0 eV, if I
>> calculated by
>>
>> this process: (1)SCF (smearing) -> nscf (tetrahedra) -> ProjWFC.
>>
>> Why will it become the error when I set ?occupation = fixed??
>>
>> I would really appreciate if you teach me.
>>
>> ******************************************************************
>>
>> &CONTROL
>>
>> title = 'Graphene_1A2' ,
>>
>> calculation = 'scf' ,
>>
>> restart_mode = 'from_scratch' ,
>>
>> outdir = '/home/user/tmp/' ,
>>
>> pseudo_dir =
>> '/home/user/espresso-5.0.1/espresso-5.0.1/pseudo/' ,
>>
>> prefix = 'Graphene_1A2' ,
>>
>> verbosity = 'high' ,
>>
>> /
>>
>> &SYSTEM
>>
>> ibrav = 4,
>>
>> celldm(1) = 4.6595,
>>
>> celldm(3) = 4.0571,
>>
>> nat = 2,
>>
>> ntyp = 1,
>>
>> ecutwfc = 40 ,
>>
>> ecutrho = 200 ,
>>
>> nbnd = 150,
>>
>> occupations = 'fixed' ,
>>
>> degauss = 0.02 ,
>>
>> smearing = 'gaussian' ,
>>
>> exxdiv_treatment = 'gygi-baldereschi' ,
>>
>> /
>>
>> &ELECTRONS
>>
>> electron_maxstep = 100,
>>
>> conv_thr = 1.D-8 ,
>>
>> /
>>
>> ATOMIC_SPECIES
>>
>> C 12.01100 C.pz-rrkjus.UPF
>>
>> ATOMIC_POSITIONS angstrom
>>
>> C 0.000000000 0.000000000 0.000000000
>>
>> C 1.232850116 0.706423116 0.000000000
>>
>> K_POINTS automatic
>>
>> 40 40 1 1 1 1
>>
>>
>>
>> **********************************************************************
>> ****************
>>
>> Toshiharu Higuchi
>>
>> University of Tsukuba/ Japan
>>
>> E-Mail: toshihigu at r7.dion.ne.jp
>>
>> **********************************************************************
>> ****************
>>
>>
>>
>>
>>
>
>
>
>
> ------------------------------
>
> Message: 14
> Date: Thu, 29 May 2014 05:01:21 +0530
> From: siddheshwar chopra <sidhusai at gmail.com>
> Subject: [Pw_forum] How to add supercell to QE i/p file
> To: pw_forum at pwscf.org
> Message-ID:
> <CAMWZ2mfhpXCAQ0LG0rvLyVe4H67SMPaV7S7NxmPk11gsKEXRiw at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear users,
> Somebody please help me in making my first i/p file in QE for graphene. I
> want to find band gap of a 4x4x1 supercell of graphene..
> Also how do we find k point path? Please help...
>
> Regards,
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/479feb0d/attachment-0001.html
>
> ------------------------------
>
> Message: 15
> Date: Wed, 28 May 2014 18:14:50 -0700 (PDT)
> From: David Foster <davidfoster751 at yahoo.com>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2
> correctly
> To: pw_forum at pwscf.org, tone.kokalj at ijs.si
> Message-ID:
> <1401326090.91340.YahooMailBasic at web125404.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset=iso-8859-1
>
> Dear Tone
> Thank you. It was very helpful.
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
> --------------------------------------------
> On Wed, 5/28/14, Tone Kokalj <tone.kokalj at ijs.si> wrote:
>
> Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly
> To: pw_forum at pwscf.org
> Date: Wednesday, May 28, 2014, 1:25 PM
>
> On Wed, 2014-05-28 at 10:43 -0700,
> David Foster wrote:
>> ? Dear Prof. Kokalj
>>
>> Maybe this question bored you, but it is important for
> me. Sorry for any inconvenience.
>>
>> Would you please give me more information that how to
> recognize the difference in the lattice definition.
>> If I am right in both softwares (QE and MS) A=B<C.
>>
>> So, how did you recognize the difference?
>
> Actually I didn't (at least initially). But from experience
> I know that
> such kinds of problems are typically due to mismatches in
> lattice
> definitions. Your reference to A=B<C pertains to
> conventional
> tetragonal-body-centered cell. This typically implies that
> conventional
> lattice vectors are
>
> V1=(a,0,0)
> V2=(0,b,0)
> V3=(0,0,c)
>
> But then there are multiple choices how to choose primitive
> vectors. The
> QE definition is (see INPUT_PW.txt):
>
> v1=(a/2)(1,-1,c/a)?
> v2=(a/2)(1,1,c/a)
> v3=(a/2)(-1,-1,c/a)
>
> but it can equally well be this (1st and 3rd vectors
> swapped):
>
> v1=(a/2)(-1,-1,c/a)
> v2=(a/2)(1,1,c/a)
> v3=(a/2)(1,-1,c/a)
>
> or any other possibility.? To see what effect this have
> when the
> coordinates are specified in fractions of lattice vectors
> (i.e. crystal
> coordinates), consider these two possibilities (patch
> appropriately your
> input file):
>
>
> &system
> ? ???ibrav=0,? celldm(1)=7.83745,
> ...
>
> CELL_PARAMETERS
> ? 0.5 -0.5 1.400757
> ? 0.5? 0.5 1.400757
> -0.5 -0.5 1.400757
>
> ATOMIC_POSITIONS crystal
> ? Ba? ?
> ???0.00000???0.00000???0.00000?
>
> ? As? ?
> ???0.34710???0.34710???0.00000?
>
> ? As? ?
> ???0.65290???0.65290???0.00000?
>
> ? Ni? ?
> ???0.75000???0.25000???0.50000?
>
> ? Ni? ?
> ???0.25000???0.75000???0.50000?
>
>
>
> versus:
>
>
> &system
> ? ???ibrav=0,? celldm(1)=7.83745,
> ...
> CELL_PARAMETERS
> -0.5 -0.5 1.400757
> ? 0.5? 0.5 1.400757
> ? 0.5 -0.5 1.400757
>
> ATOMIC_POSITIONS crystal
> ? Ba? ?
> ???0.00000???0.00000???0.00000?
>
> ? As? ?
> ???0.34710???0.34710???0.00000?
>
> ? As? ?
> ???0.65290???0.65290???0.00000?
>
> ? Ni? ?
> ???0.75000???0.25000???0.50000?
>
> ? Ni? ?
> ???0.25000???0.75000???0.50000?
>
>
>
> The second version gives correct structure, but the first
> version not.
>
>
> Regards, Tone
>
>
> PS: David, please just call me "Tone" w/o any "prof."
> prefix, which I am not.
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint
> attachments.
> See:? http://www.gnu.org/philosophy/no-word-attachments.html
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>
> ------------------------------
>
> Message: 16
> Date: Thu, 29 May 2014 09:57:52 +0530
> From: Sridhar Sadasivam <sridhu88 at gmail.com>
> Subject: Re: [Pw_forum] How to add supercell to QE i/p file
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CANTo9TuSaAgsvJHDNPu3vf1iGR4=S78TrcA+JeYxhMgW264_+A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I usually just write a small code to generate supercells. Knowing the
> primitive lattice vectors and basis atoms (2 for graphene), it is very easy
> to write a small code that can be used to generate a NxN supercell. You can
> then also visualize in XCrysden to make sure that you have generated the
> structure correctly.
>
> You can use XCrysden to get the k-point path as well. Just remember that
> the k-point path obtained from XCrysden is in crystal units.
> Sridhar
>
>
> On Thu, May 29, 2014 at 5:01 AM, siddheshwar chopra <sidhusai at gmail.com>wrote:
>
>> Dear users,
>> Somebody please help me in making my first i/p file in QE for graphene. I
>> want to find band gap of a 4x4x1 supercell of graphene..
>> Also how do we find k point path? Please help...
>>
>> Regards,
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/2a9ab218/attachment-0001.html
>
> ------------------------------
>
> Message: 17
> Date: Thu, 29 May 2014 10:38:55 +0530
> From: siddheshwar chopra <sidhusai at gmail.com>
> Subject: Re: [Pw_forum] How to add supercell to QE i/p file
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAMWZ2mcx71YVZ8cJXESG4GyJ9vBY=ari+1g=mGdhesF1gUKr2Q at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Sridhar,
> Could you share that code with us?
> Also I know how to make a supercell using Avogadro..
> I need to know HOW should I add that supercell in the QE i/p file? I would
> be glad if you could provide me on such i/p file which contains say 4x4x1
> supercell of graphene.
>
> Regards,
>
>
> On Thu, May 29, 2014 at 9:57 AM, Sridhar Sadasivam <sridhu88 at gmail.com>wrote:
>
>> I usually just write a small code to generate supercells. Knowing the
>> primitive lattice vectors and basis atoms (2 for graphene), it is very easy
>> to write a small code that can be used to generate a NxN supercell. You can
>> then also visualize in XCrysden to make sure that you have generated the
>> structure correctly.
>>
>> You can use XCrysden to get the k-point path as well. Just remember that
>> the k-point path obtained from XCrysden is in crystal units.
>> Sridhar
>>
>>
>> On Thu, May 29, 2014 at 5:01 AM, siddheshwar chopra <sidhusai at gmail.com>wrote:
>>
>>> Dear users,
>>> Somebody please help me in making my first i/p file in QE for graphene. I
>>> want to find band gap of a 4x4x1 supercell of graphene..
>>> Also how do we find k point path? Please help...
>>>
>>> Regards,
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
> *Amity University, Noida, India.*
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/a413cacc/attachment-0001.html
>
> ------------------------------
>
> Message: 18
> Date: Thu, 29 May 2014 12:41:43 +0530
> From: Peram sreenivasa reddy <peramsreenivas at gmail.com>
> Subject: [Pw_forum] Reg: To calculate EOS using Quantum espresso.
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAC0U+wVY9PN7e0u6=Eb8OrVT5dNgKruHd05yP9O3Dx-+=orzbg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear PWSCF Forum,
>
> I want to calculate the equation of state by using Quamtum Espresso.
>
> I have the Volume and total energy values for different lattice parameter
> values of the same compound.
>
> Now i want to to calculate the equation of state by using Quantum Espresso.
>
> Please help me.
>
> Thank you very much in advance.
>
> Thanking you.
>
> --
> *P.V.SREENIVASA REDDY*
>
> *Research ScholarDepartment of Physics *
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/a3b596a9/attachment-0001.html
>
> ------------------------------
>
> Message: 19
> Date: Thu, 29 May 2014 12:50:15 +0530
> From: siddheshwar chopra <sidhusai at gmail.com>
> Subject: [Pw_forum] Conductivity measurements using QE...
> To: PWSCF-QE Forum <Pw_forum at pwscf.org>
> Message-ID:
> <CAMWZ2mexun7ozJ8Ww5gmtwpW1cZpcOtBU4=_KRSaOY3OxzhNyQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Users,
> I am new to QE and wish to know if we can measure the electronic
> conductivity of a thin films by varying electrodes (Au,Ag etc)? If yes how
> can we go about it?
>
> Regards,
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
> *Amity University, Noida, India.*
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/a2e871e5/attachment-0001.html
>
> ------------------------------
>
> Message: 20
> Date: Thu, 29 May 2014 16:50:26 +0800
> From: Francis Jing <francijing at gmail.com>
> Subject: [Pw_forum] Counterpoise correction
> To: pw_forum at pwscf.org
> Message-ID:
> <CACg4Yc2Acjjh0xLczkKHMwjLqFiKhzt18u+TPANnCA6ArUDeZQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I want to study weak interactions using vdw-DF, and have two questions:
>
> 1. How to do counterpoise correction?
> I have searched the manual and the web, but cannot find a detailed
> instruction.
> In the Gaussian program, it is done by setting atoms as ghost. So how can I
> use ghost atoms in PWscf?
>
> 2. The vdw-DF already has a good description of weak interactions, so is
> there any need to do counterpoise correction?
>
> Thanks,
> Francis
>
> --
> Zhifeng (Francis) Jing
> Graduate Student in Physical Chemistry
> School of Chemistry and Chemical Engineering
> Shanghai Jiao Tong University
> http://sun.sjtu.edu.cn
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/2dc6943b/attachment-0001.html
>
> ------------------------------
>
> Message: 21
> Date: Thu, 29 May 2014 10:58:47 +0200
> From: Tommaso Francese <neutrinofrancese at gmail.com>
> Subject: [Pw_forum] resp_mat.f90
> To: pw_forum at pwscf.org
> Message-ID: <461816BF-94A4-4A81-ADA1-5836588431A9 at gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all QE users,
> shall i ask you where i can find the reps_mat.f90 script exactly and all the script used in http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_ldau.pdf ?
> Thanks in advance,
> Tommaso
> Universit? C? Foscari of Venice
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/5a13f1bf/attachment-0001.html
>
> ------------------------------
>
> Message: 22
> Date: Thu, 29 May 2014 11:02:21 +0200
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> Subject: Re: [Pw_forum] Hubbard U
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <201405291102.21842.giuseppe.mattioli at ism.cnr.it>
> Content-Type: Text/Plain; charset="iso-8859-1"
>
>
> Dear Tommaso
> Regarding the metal ions, Matteo Cococcioni already answered your question: you can use the same supercell to calculate both the linear response
> values. Regarding the O, it is often useful/mandatory to use an on-site correction in transition metal oxides, because if you correct only the metal
> you may completely miss the p-d coupling. But a reasonable estimate of the U value for O is not very easy. You may be interested in this paper, which
> investigates the double U(Ti,O) correction in intrinsic and defective TiO2:
>
> Mattioli, et al.; J. Phys. Chem. C 2010, 114, 21694.
>
> J. J. Gong pointed out some days ago an alternative method to estimate the ab initio U value in fully occupied (or almost fully occupied) bands, which
> is often the case of O 2p bands in oxides. It could be interesting to know the opinion of the QE "U-developers" on the possibility to implement the
> related Hartree-Fock calculation. Anyway the method is discussed here:
>
> Mosey, et al.; J. Chem Phys. 2008, 129, 014103
>
> Finally, the implementation of the U+V correction (see Leiria Campo and Cococcioni; J. Phys.: Condens. Matter 2010, 22, 055602), which would be very
> useful in covalent compounds, should be added to the next QE release. For a comprehensive review, you may also be interested in:
>
> Himmetoglu, et al.; Int. J. Quantum Chem. 2014, 114, 14.
>
> HTH
>
> Giuseppe
>
> On Wednesday 28 May 2014 23:10:46 Tommy wrote:
>> Dear all,
>> i'm working on a Yttria doped Zirconia, YSZ. I have understood how to
>> calculate the U values for a single site, but how can i calculate the U
>> values for both the transition metal inside the same structure, e.g. Zr
>> and Y in YSZ structure? Do i have to build a supercell even in this case?
>> Do you think that i need to calculate also the oxygen U contribute? Sorry
>> for the trivial question, but I'm deeply interested in the method and
>> understand every feature. Thanks in advance,
>> Tommaso Francese.
>> Universit? C? Foscari of Venice.
>
>
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
> Giuseppe Mattioli
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> v. Salaria Km 29,300 - C.P. 10
> I 00015 - Monterotondo Stazione (RM)
> Tel + 39 06 90672836 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
> http://www.ism.cnr.it/english/staff/mattiolig
> ResearcherID: F-6308-2012
>
>
>
> ------------------------------
>
> Message: 23
> Date: Thu, 29 May 2014 11:05:47 +0200 (CEST)
> From: Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
> Subject: Re: [Pw_forum] Counterpoise correction
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.LSU.2.00.1405291103290.229963 at pcihserv.uzh.ch>
> Content-Type: text/plain; charset="utf-8"
>
>
> Dear Francis,
>
> When using plane waves there is no need for the counterpoise correction
> as there is no basis set superposition error (in a given cell the basis
> set does not depend on how many or which kind of atoms are in the cell).
> Please check the literature on plane wave basis sets for further
> explanation.
>
> Greetings from Zurich,
>
> apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
> Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
> Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
>
>
> On Thu, 29 May 2014, Francis Jing wrote:
>
>> Dear all,
>>
>> I want to study weak interactions using vdw-DF, and have two questions:
>>
>> 1. How to do counterpoise correction?
>> I have searched the manual and the web, but cannot find a detailed
>> instruction.
>> In the Gaussian program, it is done by setting atoms as ghost. So how can I
>> use ghost atoms in PWscf?
>>
>> 2. The vdw-DF already has a good description of weak interactions, so is
>> there any need to do counterpoise correction?
>>
>> Thanks,
>> Francis
>>
>> --
>> Zhifeng (Francis) JingGraduate Student in Physical Chemistry
>> School of Chemistry and Chemical Engineering
>> Shanghai Jiao Tong University
>> http://sun.sjtu.edu.cn
>>
>
> ------------------------------
>
> Message: 24
> Date: Thu, 29 May 2014 11:06:49 +0200
> From: Tone Kokalj <tone.kokalj at ijs.si>
> Subject: Re: [Pw_forum] Counterpoise correction
> To: pw_forum at pwscf.org
> Message-ID: <1401354409.27236.36.camel at catalyst.ijs.si>
> Content-Type: text/plain; charset="UTF-8"
>
> On Thu, 2014-05-29 at 16:50 +0800, Francis Jing wrote:
>> Dear all,
>>
>>
>> I want to study weak interactions using vdw-DF, and have two
>> questions:
>>
>>
>> 1. How to do counterpoise correction?
>> I have searched the manual and the web, but cannot find a detailed
>> instruction.
>
> You have not find any instruction, because there is no basis-set
> superposition error with plane-wave basis set, hence the counterpoise
> correction = 0.
>
> Regards,
> --
> Anton Kokalj
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax:+386-1-477-3822)
>
> Please, if possible, avoid sending me Word or PowerPoint attachments.
> See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
> ------------------------------
>
> Message: 25
> Date: Thu, 29 May 2014 11:26:13 +0200
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] Counterpoise correction
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B2D8046-3E42-4538-8EB1-32D8BA63B91E at spin.cnr.it>
> Content-Type: text/plain; charset="us-ascii"
>
>
> On 29 May 2014, at 10:50, Francis Jing <francijing at gmail.com> wrote:
>
>> Dear all,
>>
>> I want to study weak interactions using vdw-DF, and have two questions:
>>
>> 1. How to do counterpoise correction?
>> I have searched the manual and the web, but cannot find a detailed instruction.
>> In the Gaussian program, it is done by setting atoms as ghost. So how can I use ghost atoms in PWscf?
>>
>> 2. The vdw-DF already has a good description of weak interactions, so is there any need to do counterpoise correction?
>>
>> Thanks,
>> Francis
>>
>> --
>> Zhifeng (Francis) Jing
>> Graduate Student in Physical Chemistry
>> School of Chemistry and Chemical Engineering
>> Shanghai Jiao Tong University
>> http://sun.sjtu.edu.cn
>> _______________________________________________
>>
>
>
> Dear Francis,
>
> PWscf uses plane waves which is not a localised basis set. The counterpoise method allows to correct the basis set superposition error,
> arising when using finite, localised basis sets.
>
>
> Giovanni
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/bb4e2428/attachment-0001.html
>
> ------------------------------
>
> Message: 26
> Date: Thu, 29 May 2014 11:47:05 +0200
> From: Matteo Cococcioni <matteo at umn.edu>
> Subject: Re: [Pw_forum] resp_mat.f90
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <CAMZASgFzc6XbQZVk2Zf=Y0qoA8kuJdaMiC0h7R1nm=qKMAHbuA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Tommaso,
>
> it should be in the tar file you can download that contains the examples to
> run.
>
> best,
>
> Matteo
>
>
> On Thu, May 29, 2014 at 10:58 AM, Tommaso Francese <
> neutrinofrancese at gmail.com> wrote:
>
>> Dear all QE users,
>> shall i ask you where i can find the reps_mat.f90 script exactly and all
>> the script used in
>> http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_ldau.pdf
>> ?
>> Thanks in advance,
>> Tommaso
>> Universit? C? Foscari of Venice
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL: http://pwscf.org/pipermail/pw_forum/attachments/20140529/489e2b1d/attachment-0001.html
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 82, Issue 30
> ****************************************
More information about the users
mailing list