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.<br><br>
<div class="gmail_quote">On Fri, Jan 21, 2011 at 10:34 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br><br>Today's Topics:<br><br> 1. Re: a question about MnSe (jia chen)<br> 2. Re: a question about MnSe (Lorenzo Paulatto)<br>
3. Re: a question about MnSe (mohnish pandey)<br> 4. Re: a question about MnSe (Prasenjit Ghosh)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Thu, 20 Jan 2011 13:37:16 -0500<br>
From: jia chen <<a href="mailto:jiachen@princeton.edu">jiachen@princeton.edu</a>><br>Subject: Re: [Pw_forum] a question about MnSe<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>
Message-ID:<br> <<a href="mailto:AANLkTinL%2BiV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com">AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br>
<br>Dear All,<br><br>I also have a question about vc-relax. How do you know if your cutoff is<br>large enough to overcome Pulay stress, or you can do something else to get<br>rid of it in you calculations. Thanks.<br><br>
Best Wishes<br>jia<br><br>On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>>wrote:<br><br>> Dear QE users,<br>> I am trying to do bulk calculations for MnSe in<br>
> rocksalt and wurtzite structure. Its has AFM ground state in rocksalt<br>> structure but after checking convergence I am finding "rocksalt" structure<br>> to be energetically higher than wurtzite structure. I am pasting my segments<br>
> of input and output files. Can anybody please help me in figuring out the<br>> problem.<br>><br>> *INPUT FOR ROCKSALT*<br>><br>> &control<br>> calculation = 'vc-relax'<br>> restart_mode='restart',<br>
> wf_collect = .true.<br>> prefix='mnse',<br>> pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',<br>> outdir='/home/mohnish/mnse-rocksalt-bulk',<br>> tprnfor = .true.,<br>
> tstress=.true.<br>> /<br>> &system<br>> ibrav= 0, celldm(1)= 10.3026, nat= 4, ntyp= 3,<br>> ecutwfc = 40.0, ecutrho = 320.0,<br>> occupations='smearing', smearing='gauss', degauss=0.01,<br>
> nspin=2,<br>> starting_magnetization(1)= 0.0,<br>> starting_magnetization(2)= 0.5,<br>> starting_magnetization(3)=-0.5,<br>> /<br>> &electrons<br>> diagonalization='david'<br>
> mixing_mode = 'plain'<br>> mixing_beta = 0.4<br>> conv_thr = 1.0d-8<br>> startingpot = 'file'<br>> startingwfc = 'file'<br>> /<br>> &IONS<br>> ion_dynamics='bfgs'<br>
> trust_radius_max = 0.40<br>> trust_radius_ini = 0.20<br>> /<br>> &CELL<br>> cell_dynamics='bfgs',<br>> /<br>> ATOMIC_SPECIES<br>> Se 78.960 Se.pbe-van.UPF<br>> Mn1 54.938 Mn.pbe-sp-van_mit.UPF<br>
> Mn2 54.938 Mn.pbe-sp-van_mit.UPF<br>> CELL_PARAMETERS<br>> 0.50 0.50 1.00<br>> 0.50 1.00 0.50<br>> 1.00 0.50 0.50<br>> ATOMIC_POSITIONS {crystal}<br>> Se 0.25 0.25 0.25<br>> Se 0.75 0.75 0.75<br>
> Mn1 0.0 0.0 0.0<br>> Mn2 0.5 0.5 0.5<br>> K_POINTS {automatic}<br>> 6 6 6 0 0 0<br>><br>> *OUTPUT FOR ROCKSALT*<br>><br>> bfgs converged in 8 scf cycles and 4 bfgs steps<br>> (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)<br>
><br>> End of BFGS Geometry Optimization<br>><br>> Final enthalpy = -464.4688263706 Ry<br>> Begin final coordinates<br>> new unit-cell volume = 533.55466 a.u.^3 ( 79.06464 Ang^3 )<br>
><br>> CELL_PARAMETERS (alat= 10.30260000)<br>> 0.494008772 0.494008772 0.990589056<br>> 0.494008772 0.990589056 0.494008772<br>> 0.990589056 0.494008772 0.494008772<br>><br>> ATOMIC_POSITIONS (crystal)<br>
> Se 0.249999854 0.249999854 0.249999854<br>> Se 0.750000146 0.750000146 0.750000146<br>> Mn1 0.000000000 0.000000000 0.000000000<br>> Mn2 0.500000000 0.500000000 0.500000000<br>
> End final coordinates<br>><br>> *INPUT FOR WURTZITE*<br>><br>> &control<br>> calculation = 'vc-relax',<br>> restart_mode='restart',<br>> verbosity = 'high'<br>
> wf_collect = .true.<br>> outdir='/home/mohnish/mnse-wurtzite-bulk',<br>> pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'<br>> prefix='mnse',<br>> tstress = .true.,<br>
> tprnfor = .true.,<br>> /<br>> &system<br>> ibrav= 4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,<br>> ecutwfc =<br>> 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',<br>
> nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)=<br>> -0.5,<br>> /<br>> &electrons<br>> diagonalization='david'<br>> mixing_mode = 'plain'<br>> mixing_beta = 0.4<br>
> conv_thr = 1.0d-8<br>> startingpot = 'file'<br>> startingwfc = 'file'<br>> /<br>> &IONS<br>> ion_dynamics='bfgs'<br>> trust_radius_max = 0.40<br>> trust_radius_ini = 0.20<br>
> /<br>> &CELL<br>> cell_dynamics='bfgs',<br>> /<br>> ATOMIC_SPECIES<br>> Mn1 54.938 Mn.pbe-sp-van_mit.UPF<br>> Mn2 54.938 Mn.pbe-sp-van_mit.UPF<br>> Se 78.960 Se.pbe-van.UPF<br>
> ATOMIC_POSITIONS (crystal)<br>> Mn1 0.000000000 0.000000000000 0.000000000<br>> Mn2 0.333333333 0.666666666667 0.500000000<br>> Se 0.000000000 0.000000000000 0.345000000<br>> Se 0.333333333 0.666666666667 0.845000000<br>
> K_POINTS (automatic)<br>> 6 6 4 0 0 0<br>><br>> *OUTPUT FOR WURTZITE*<br>><br>> End of BFGS Geometry Optimization<br>><br>> Final enthalpy = -464.4799667612 Ry<br>> Begin final coordinates<br>
> new unit-cell volume = 681.36082 a.u.^3 ( 100.96726 Ang^3 )<br>><br>> CELL_PARAMETERS (alat= 7.89527578)<br>> 1.001414763 0.000000000 0.000000000<br>> -0.500707382 0.867250625 0.000000000<br>
> 0.000000000 0.000000000 1.594103933<br>><br>> ATOMIC_POSITIONS (crystal)<br>> Mn1 0.000000000 0.000000000 -0.014999731<br>> Mn2 0.333333333 0.666666667 0.485592670<br>> Se 0.000000000 0.000000000 0.359333481<br>
> Se 0.333333333 0.666666667 0.860073579<br>> End final coordinates<br>><br>><br>><br>><br>><br>> --<br>> Regards,<br>> MOHNISH,<br>> -----------------------------------------------------------------<br>
> Mohnish Pandey<br>> Y6927262,5th Year dual degree student,<br>> Department of Chemical Engineering,<br>> IIT KANPUR, UP, INDIA<br>> -----------------------------------------------------------------<br>><br>
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><br>><br><br><br>--<br>Jia Chen<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20110120/28ba57da/attachment.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20110120/28ba57da/attachment.html</a><br>
<br>------------------------------<br><br>Message: 2<br>Date: Fri, 21 Jan 2011 08:10:41 +0100<br>From: "Lorenzo Paulatto" <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>><br>
Subject: Re: [Pw_forum] a question about MnSe<br>To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <op.vpncv1mm5jfbqb@paulax><br>Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes<br>
<br>In data 20 gennaio 2011 alle ore 19:37:16, jia chen<br><<a href="mailto:jiachen@princeton.edu">jiachen@princeton.edu</a>> ha scritto:<br>> I also have a question about vc-relax. How do you know if your cutoff is<br>
> large enough to overcome Pulay stress, or you can do something else to<br>> get<br>> rid of it in you calculations. Thanks.<br><br>The vc-relax algorithm keeps number of plane waves constant (i.e. it<br>changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.<br>
<br>best regards<br><br><br>--<br>Lorenzo Paulatto<br>post-doc @ IMPMC/UPMC - Universit? Paris 6<br>phone: +33 (0)1 44 27 74 89<br>www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>
<br>previously (take note of the change!):<br>phd student @ SISSA & DEMOCRITOS (Trieste)<br>phone: +39 040 3787 511<br>www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>
<br><br>------------------------------<br><br>Message: 3<br>Date: Fri, 21 Jan 2011 13:00:16 +0530<br>From: mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>><br>Subject: Re: [Pw_forum] a question about MnSe<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTikazpo9j53oUmWw_CFoLh=_<a href="mailto:KYzaVWLbPP72CECB@mail.gmail.com">KYzaVWLbPP72CECB@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br><br>Dear Lorenzo !<br> Can you give me a direction for my question about<br>MnSe. I am really struck in it...<br><br>On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto <<br>
<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>> wrote:<br><br>> In data 20 gennaio 2011 alle ore 19:37:16, jia chen<br>> <<a href="mailto:jiachen@princeton.edu">jiachen@princeton.edu</a>> ha scritto:<br>
> > I also have a question about vc-relax. How do you know if your cutoff is<br>> > large enough to overcome Pulay stress, or you can do something else to<br>> > get<br>> > rid of it in you calculations. Thanks.<br>
><br>> The vc-relax algorithm keeps number of plane waves constant (i.e. it<br>> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.<br>><br>> best regards<br>><br>><br>> --<br>> Lorenzo Paulatto<br>
> post-doc @ IMPMC/UPMC - Universit? Paris 6<br>> phone: +33 (0)1 44 27 74 89<br>> www: <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>><br>> previously (take note of the change!):<br>
> phd student @ SISSA & DEMOCRITOS (Trieste)<br>> phone: +39 040 3787 511<br>> www: <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>> _______________________________________________<br>
> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br><br><br><br>--<br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>IIT KANPUR, UP, INDIA<br>
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<br>------------------------------<br><br>Message: 4<br>Date: Fri, 21 Jan 2011 13:44:05 +0530<br>From: Prasenjit Ghosh <<a href="mailto:prasenjit.jnc@gmail.com">prasenjit.jnc@gmail.com</a>><br>Subject: Re: [Pw_forum] a question about MnSe<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-<a href="mailto:Pra3@mail.gmail.com">Pra3@mail.gmail.com</a>><br>
Content-Type: text/plain; charset=ISO-8859-1<br><br>Dear Mohnish,<br><br>One thing you may try to do is to change the value of starting<br>magnetization and redo the calculation.<br>Sometimes in case of magnetic systems (at least those which are<br>
ferromagnetic), the code gets stuck into some local minima. Starting<br>from a different point might help you to reach the correct ground<br>state.<br><br>Prasenjit<br><br>On 21 January 2011 13:00, mohnish pandey <<a href="mailto:mohnish.iitk@gmail.com">mohnish.iitk@gmail.com</a>> wrote:<br>
> Dear Lorenzo !<br>> ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question about<br>> MnSe. I am really struck in it...<br>><br>> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto<br>> <<a href="mailto:lorenzo.paulatto@impmc.upmc.fr">lorenzo.paulatto@impmc.upmc.fr</a>> wrote:<br>
>><br>>> In data 20 gennaio 2011 alle ore 19:37:16, jia chen<br>>> <<a href="mailto:jiachen@princeton.edu">jiachen@princeton.edu</a>> ha scritto:<br>>> > I also have a question about vc-relax. How do you know if your cutoff is<br>
>> > large enough to overcome Pulay stress, or you can do something else to<br>>> > get<br>>> > rid of it in you calculations. Thanks.<br>>><br>>> The vc-relax algorithm keeps number of plane waves constant (i.e. it<br>
>> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.<br>>><br>>> best regards<br>>><br>>><br>>> --<br>>> Lorenzo Paulatto<br>>> post-doc @ IMPMC/UPMC - Universit? Paris 6<br>
>> phone: +33 (0)1 44 27 74 89<br>>> www: ? <a href="http://www-int.impmc.upmc.fr/~paulatto/" target="_blank">http://www-int.impmc.upmc.fr/~paulatto/</a><br>>><br>>> previously (take note of the change!):<br>
>> phd student @ SISSA ?& ?DEMOCRITOS (Trieste)<br>>> phone: +39 040 3787 511<br>>> www: ? <a href="http://people.sissa.it/~paulatto/" target="_blank">http://people.sissa.it/~paulatto/</a><br>>> _______________________________________________<br>
>> Pw_forum mailing list<br>>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>><br>><br>> --<br>> Regards,<br>> MOHNISH,<br>> -----------------------------------------------------------------<br>> Mohnish Pandey<br>> Y6927262,5th Year dual degree student,<br>> Department of Chemical Engineering,<br>
> IIT KANPUR, UP, INDIA<br>> -----------------------------------------------------------------<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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