Dear Bongani Ngwenya, Please DO NOT reply to a Digest message .. this messes up thread search.
If one is interested in a AFM solution it is correct to define 2 Mn species (Mn1 and Mn2) in the ATOMIC_SPECIES card and use the two labels in ATOMIC_POSITIONS to distinguish the two types. stefano On 01/21/2011 10:04 AM, Bongani Ngwenya wrote: > I can see that you need to put Mn once in your ATOMIC SPECIES and use Mn > twice to indicate ATOMIC POSITIONS than using Mn1 and Mn2. > > On Fri, Jan 21, 2011 at 10:34 AM,<pw_forum-request at pwscf.org> wrote: > >> Send Pw_forum mailing list submissions to >> pw_forum at pwscf.org >> >> To subscribe or unsubscribe via the World Wide Web, visit >> http://www.democritos.it/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: a question about MnSe (jia chen) >> 2. Re: a question about MnSe (Lorenzo Paulatto) >> 3. Re: a question about MnSe (mohnish pandey) >> 4. Re: a question about MnSe (Prasenjit Ghosh) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Thu, 20 Jan 2011 13:37:16 -0500 >> From: jia chen<jiachen at princeton.edu> >> Subject: Re: [Pw_forum] a question about MnSe >> To: PWSCF Forum<pw_forum at pwscf.org> >> Message-ID: >> <AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at >> mail.gmail.com<AANLkTinL%2BiV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at >> mail.gmail.com> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Dear All, >> >> I also have a question about vc-relax. How do you know if your cutoff is >> large enough to overcome Pulay stress, or you can do something else to get >> rid of it in you calculations. Thanks. >> >> Best Wishes >> jia >> >> On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey<mohnish.iitk at gmail.com >>> wrote: >>> Dear QE users, >>> I am trying to do bulk calculations for MnSe >> in >>> rocksalt and wurtzite structure. Its has AFM ground state in rocksalt >>> structure but after checking convergence I am finding "rocksalt" >> structure >>> to be energetically higher than wurtzite structure. I am pasting my >> segments >>> of input and output files. Can anybody please help me in figuring out the >>> problem. >>> >>> *INPUT FOR ROCKSALT* >>> >>> &control >>> calculation = 'vc-relax' >>> restart_mode='restart', >>> wf_collect = .true. >>> prefix='mnse', >>> pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk', >>> outdir='/home/mohnish/mnse-rocksalt-bulk', >>> tprnfor = .true., >>> tstress=.true. >>> / >>> &system >>> ibrav= 0, celldm(1)= 10.3026, nat= 4, ntyp= 3, >>> ecutwfc = 40.0, ecutrho = 320.0, >>> occupations='smearing', smearing='gauss', degauss=0.01, >>> nspin=2, >>> starting_magnetization(1)= 0.0, >>> starting_magnetization(2)= 0.5, >>> starting_magnetization(3)=-0.5, >>> / >>> &electrons >>> diagonalization='david' >>> mixing_mode = 'plain' >>> mixing_beta = 0.4 >>> conv_thr = 1.0d-8 >>> startingpot = 'file' >>> startingwfc = 'file' >>> / >>> &IONS >>> ion_dynamics='bfgs' >>> trust_radius_max = 0.40 >>> trust_radius_ini = 0.20 >>> / >>> &CELL >>> cell_dynamics='bfgs', >>> / >>> ATOMIC_SPECIES >>> Se 78.960 Se.pbe-van.UPF >>> Mn1 54.938 Mn.pbe-sp-van_mit.UPF >>> Mn2 54.938 Mn.pbe-sp-van_mit.UPF >>> CELL_PARAMETERS >>> 0.50 0.50 1.00 >>> 0.50 1.00 0.50 >>> 1.00 0.50 0.50 >>> ATOMIC_POSITIONS {crystal} >>> Se 0.25 0.25 0.25 >>> Se 0.75 0.75 0.75 >>> Mn1 0.0 0.0 0.0 >>> Mn2 0.5 0.5 0.5 >>> K_POINTS {automatic} >>> 6 6 6 0 0 0 >>> >>> *OUTPUT FOR ROCKSALT* >>> >>> bfgs converged in 8 scf cycles and 4 bfgs steps >>> (criteria: energy< 0.10E-03, force< 0.10E-02, cell< 0.50E+00) >>> >>> End of BFGS Geometry Optimization >>> >>> Final enthalpy = -464.4688263706 Ry >>> Begin final coordinates >>> new unit-cell volume = 533.55466 a.u.^3 ( 79.06464 Ang^3 ) >>> >>> CELL_PARAMETERS (alat= 10.30260000) >>> 0.494008772 0.494008772 0.990589056 >>> 0.494008772 0.990589056 0.494008772 >>> 0.990589056 0.494008772 0.494008772 >>> >>> ATOMIC_POSITIONS (crystal) >>> Se 0.249999854 0.249999854 0.249999854 >>> Se 0.750000146 0.750000146 0.750000146 >>> Mn1 0.000000000 0.000000000 0.000000000 >>> Mn2 0.500000000 0.500000000 0.500000000 >>> End final coordinates >>> >>> *INPUT FOR WURTZITE* >>> >>> &control >>> calculation = 'vc-relax', >>> restart_mode='restart', >>> verbosity = 'high' >>> wf_collect = .true. >>> outdir='/home/mohnish/mnse-wurtzite-bulk', >>> pseudo_dir='/home/mohnish/mnse-wurtzite-bulk' >>> prefix='mnse', >>> tstress = .true., >>> tprnfor = .true., >>> / >>> &system >>> ibrav= 4, a = 4.178, c = 6.783,nat= 4, ntyp= 3, >>> ecutwfc = >>> 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian', >>> nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)= >>> -0.5, >>> / >>> &electrons >>> diagonalization='david' >>> mixing_mode = 'plain' >>> mixing_beta = 0.4 >>> conv_thr = 1.0d-8 >>> startingpot = 'file' >>> startingwfc = 'file' >>> / >>> &IONS >>> ion_dynamics='bfgs' >>> trust_radius_max = 0.40 >>> trust_radius_ini = 0.20 >>> / >>> &CELL >>> cell_dynamics='bfgs', >>> / >>> ATOMIC_SPECIES >>> Mn1 54.938 Mn.pbe-sp-van_mit.UPF >>> Mn2 54.938 Mn.pbe-sp-van_mit.UPF >>> Se 78.960 Se.pbe-van.UPF >>> ATOMIC_POSITIONS (crystal) >>> Mn1 0.000000000 0.000000000000 0.000000000 >>> Mn2 0.333333333 0.666666666667 0.500000000 >>> Se 0.000000000 0.000000000000 0.345000000 >>> Se 0.333333333 0.666666666667 0.845000000 >>> K_POINTS (automatic) >>> 6 6 4 0 0 0 >>> >>> *OUTPUT FOR WURTZITE* >>> >>> End of BFGS Geometry Optimization >>> >>> Final enthalpy = -464.4799667612 Ry >>> Begin final coordinates >>> new unit-cell volume = 681.36082 a.u.^3 ( 100.96726 Ang^3 ) >>> >>> CELL_PARAMETERS (alat= 7.89527578) >>> 1.001414763 0.000000000 0.000000000 >>> -0.500707382 0.867250625 0.000000000 >>> 0.000000000 0.000000000 1.594103933 >>> >>> ATOMIC_POSITIONS (crystal) >>> Mn1 0.000000000 0.000000000 -0.014999731 >>> Mn2 0.333333333 0.666666667 0.485592670 >>> Se 0.000000000 0.000000000 0.359333481 >>> Se 0.333333333 0.666666667 0.860073579 >>> End final coordinates >>> >>> >>> >>> >>> >>> -- >>> Regards, >>> MOHNISH, >>> ----------------------------------------------------------------- >>> Mohnish Pandey >>> Y6927262,5th Year dual degree student, >>> Department of Chemical Engineering, >>> IIT KANPUR, UP, INDIA >>> ----------------------------------------------------------------- >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> -- >> Jia Chen >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20110120/28ba57da/attachment.html >> >> ------------------------------ >> >> Message: 2 >> Date: Fri, 21 Jan 2011 08:10:41 +0100 >> From: "Lorenzo Paulatto"<lorenzo.paulatto at impmc.upmc.fr> >> Subject: Re: [Pw_forum] a question about MnSe >> To: "PWSCF Forum"<pw_forum at pwscf.org> >> Message-ID:<op.vpncv1mm5jfbqb at paulax> >> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes >> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen >> <jiachen at princeton.edu> ha scritto: >>> I also have a question about vc-relax. How do you know if your cutoff is >>> large enough to overcome Pulay stress, or you can do something else to >>> get >>> rid of it in you calculations. Thanks. >> The vc-relax algorithm keeps number of plane waves constant (i.e. it >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress. >> >> best regards >> >> >> -- >> Lorenzo Paulatto >> post-doc @ IMPMC/UPMC - Universit? Paris 6 >> phone: +33 (0)1 44 27 74 89 >> www: http://www-int.impmc.upmc.fr/~paulatto/ >> >> previously (take note of the change!): >> phd student @ SISSA& DEMOCRITOS (Trieste) >> phone: +39 040 3787 511 >> www: http://people.sissa.it/~paulatto/ >> >> >> ------------------------------ >> >> Message: 3 >> Date: Fri, 21 Jan 2011 13:00:16 +0530 >> From: mohnish pandey<mohnish.iitk at gmail.com> >> Subject: Re: [Pw_forum] a question about MnSe >> To: PWSCF Forum<pw_forum at pwscf.org> >> Message-ID: >> <AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB at mail.gmail.com> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Dear Lorenzo ! >> Can you give me a direction for my question about >> MnSe. I am really struck in it... >> >> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto< >> lorenzo.paulatto at impmc.upmc.fr> wrote: >> >>> In data 20 gennaio 2011 alle ore 19:37:16, jia chen >>> <jiachen at princeton.edu> ha scritto: >>>> I also have a question about vc-relax. How do you know if your cutoff >> is >>>> large enough to overcome Pulay stress, or you can do something else to >>>> get >>>> rid of it in you calculations. Thanks. >>> The vc-relax algorithm keeps number of plane waves constant (i.e. it >>> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress. >>> >>> best regards >>> >>> >>> -- >>> Lorenzo Paulatto >>> post-doc @ IMPMC/UPMC - Universit? Paris 6 >>> phone: +33 (0)1 44 27 74 89 >>> www: http://www-int.impmc.upmc.fr/~paulatto/ >>> >>> previously (take note of the change!): >>> phd student @ SISSA& DEMOCRITOS (Trieste) >>> phone: +39 040 3787 511 >>> www: http://people.sissa.it/~paulatto/ >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >> >> >> -- >> Regards, >> MOHNISH, >> ----------------------------------------------------------------- >> Mohnish Pandey >> Y6927262,5th Year dual degree student, >> Department of Chemical Engineering, >> IIT KANPUR, UP, INDIA >> ----------------------------------------------------------------- >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: >> http://www.democritos.it/pipermail/pw_forum/attachments/20110121/b6eb6dcc/attachment-0001.htm >> >> ------------------------------ >> >> Message: 4 >> Date: Fri, 21 Jan 2011 13:44:05 +0530 >> From: Prasenjit Ghosh<prasenjit.jnc at gmail.com> >> Subject: Re: [Pw_forum] a question about MnSe >> To: PWSCF Forum<pw_forum at pwscf.org> >> Message-ID: >> <AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3 at mail.gmail.com> >> Content-Type: text/plain; charset=ISO-8859-1 >> >> Dear Mohnish, >> >> One thing you may try to do is to change the value of starting >> magnetization and redo the calculation. >> Sometimes in case of magnetic systems (at least those which are >> ferromagnetic), the code gets stuck into some local minima. Starting >> from a different point might help you to reach the correct ground >> state. >> >> Prasenjit >> >> On 21 January 2011 13:00, mohnish pandey<mohnish.iitk at gmail.com> wrote: >>> Dear Lorenzo ! >>> ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question about >>> MnSe. I am really struck in it... >>> >>> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto >>> <lorenzo.paulatto at impmc.upmc.fr> wrote: >>>> In data 20 gennaio 2011 alle ore 19:37:16, jia chen >>>> <jiachen at princeton.edu> ha scritto: >>>>> I also have a question about vc-relax. How do you know if your cutoff >> is >>>>> large enough to overcome Pulay stress, or you can do something else to >>>>> get >>>>> rid of it in you calculations. Thanks. >>>> The vc-relax algorithm keeps number of plane waves constant (i.e. it >>>> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress. >>>> >>>> best regards >>>> >>>> >>>> -- >>>> Lorenzo Paulatto >>>> post-doc @ IMPMC/UPMC - Universit? Paris 6 >>>> phone: +33 (0)1 44 27 74 89 >>>> www: ? http://www-int.impmc.upmc.fr/~paulatto/ >>>> >>>> previously (take note of the change!): >>>> phd student @ SISSA ?& ?DEMOCRITOS (Trieste) >>>> phone: +39 040 3787 511 >>>> www: ? http://people.sissa.it/~paulatto/ >>>> _______________________________________________ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >>> -- >>> Regards, >>> MOHNISH, >>> ----------------------------------------------------------------- >>> Mohnish Pandey >>> Y6927262,5th Year dual degree student, >>> Department of Chemical Engineering, >>> IIT KANPUR, UP, INDIA >>> ----------------------------------------------------------------- >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> >> -- >> PRASENJIT GHOSH, >> Assistant Professor, >> IISER Pune, >> First floor, Central Tower, Sai Trinity Building >> Garware Circle, Sutarwadi, Pashan >> Pune, Maharashtra 411021, India >> >> Phone: +91 (20) 2590 8203 >> Fax: +91 (20) 2589 9790 >> >> >> ------------------------------ >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> End of Pw_forum Digest, Vol 43, Issue 37 >> **************************************** >> > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... 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