[Pw_forum] The piezoelectric calculated from First-principles

mtt physics mtt_turion at hotmail.com
Fri Nov 20 06:28:02 CET 2009 

Dear Lorenzo Paulatto and all
I want to calculated piezoelectric constant from when atom displaced in the perfect tetragonal it shown polarization calculate with Berry phase method. The piezoelectric calculated from First-principles.
Are there the code for calculate piezoelectric in QE 
 
regard
Abdulmutta Thatribud

 
> From: pw_forum-request at pwscf.org
> Subject: Pw_forum Digest, Vol 29, Issue 53
> To: pw_forum at pwscf.org
> Date: Fri, 20 Nov 2009 04:26:22 +0100
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> Today's Topics:
> 
> 1. Re: ee potential (Nicholas E. Singh-Miller)
> 2. Re: GIPAW, write tensor field, xsf (Davide Ceresoli)
> 3. Re: GIPAW, write tensor field, xsf (Goranka Bilalbegovic)
> 4. Re: how to set nr1b, nr2b, nr3b for cp.x when using
> ultrasoft pseudopotential (vega lew)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Thu, 19 Nov 2009 15:52:27 -0500 (EST)
> From: "Nicholas E. Singh-Miller" <nedward at MIT.EDU>
> Subject: Re: [Pw_forum] ee potential
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <alpine.DEB.1.10.0911191546100.18953 at dr-wily.mit.edu>
> Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed
> 
> Hi Ali,
> 
> > vloc1.dat
> > vloc2.dat
> 
> It looks like these are the realspace ionic potentials used to calculate 
> the correction. Thus, 1 and 2 would be the two atom types in your 
> system. They are printed radially where the first column is r, the second 
> is the psedo-potential, and the thrid is a gaussian approximation of the 
> pseudo potential. As far as I can tell, these were just printed for 
> testing and verifying. You probably will not have much use for them.
> 
> > vcorrz.dat
> >
> 
> My version (older) does not print this, but again it was probably for 
> testing and is likely the corrective potential averaged to the z axis.
> 
> hope that helps,
> 
> Nick
> 
> 
> *****************************************
> Nicholas E. Singh-Miller
> Prof. Marzari Group (quasiamore.mit.edu)
> Materials Science and Engineering
> Massachusetts Institute of Technology
> 13-4066
> (617)324-0372
> *****************************************
> 
> 
> ------------------------------
> 
> Message: 2
> Date: Thu, 19 Nov 2009 15:59:30 -0500
> From: Davide Ceresoli <ceresoli at MIT.EDU>
> Subject: Re: [Pw_forum] GIPAW, write tensor field, xsf
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4B05B1B2.80901 at mit.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
> Goranka Bilalbegovic wrote:
> > 
> > Hello,
> > 
> > I have tested two systems: my example of a cluster and the GIPAW CH4 
> > molecule example.
> > 
> > The error is:
> > ---
> > ERROR: while executing exec
> > .../bin/gengeom 0 1 11 1 1 1 1
> > XC_gengeom.1684
> > /home/.../xcrys_tmp/xc_1684/FigFillcurr.xsf_UP_X.xsf.raw
> The problem could be that xcrysden cannot handle such an
> amount of "atoms". In fact, on my machine, gengeom crashed
> with a "segmentation violation" error.
> 
> 
> Davide
> 
> 
> 
> ------------------------------
> 
> Message: 3
> Date: Fri, 20 Nov 2009 00:07:29 +0100
> From: Goranka Bilalbegovic <gbilalbegovic at gmail.com>
> Subject: Re: [Pw_forum] GIPAW, write tensor field, xsf
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <7332fead0911191507g48a17f5fhdc0cea4bd739a22e at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> On Thu, Nov 19, 2009 at 9:59 PM, Davide Ceresoli <ceresoli at mit.edu> wrote:
> 
> >
> > The problem could be that xcrysden cannot handle such an
> > amount of "atoms". In fact, on my machine, gengeom crashed
> > with a "segmentation violation" error.
> >
> >
> I have looked at Tone's examples and found one vector_field.xsf. It is for
> N_2H_4CO and some arrows, but *.xsf is:
> ------
> ATOMS
> 6 0.0000000000 0.0000000000 0.0000000000
> 8 0.0000000000 0.0000000000 1.2614009982
> 7 0.0000000000 1.1482466623 -0.6997899990
> 7 0.0000000000 -1.1482466623 -0.6997899990
> 1 0.0000000000 2.0265496485 -0.2028169999
> 1 0.0000000000 -2.0265496485 -0.2028169999
> 1 0.0000000000 1.1340804828 -1.7049749982
> 1 0.0000000000 -1.1340804828 -1.7049749982
> X 2.000 0.000 2.000 0.010 0.000 0.000
> X 1.902 0.618 2.000 0.010 0.003 0.000
> ...
> ------
> 
> I edited FigFillcurr.xsf_UP_X.xsf for the GIPAW CH4 example, deleted first 7
> lines and put "ATOMS" as the first line. Now my XCrySDen opens this file,
> but it looks funny and definitely it takes a lot of memory. I am not able to
> rotate it on my home PC Cygwin. Tone's example is "is merely an "artistic"
> example". I wanted to get something similar to figures in Chapter 4 of
> Jonathan Yates's thesis. My cluster has 18 atoms. Will try tomorrow to
> decrease size of arrows, or something similar.
> 
> Best regards,
> Goranka Bilalbegovic
> Department of Physics,
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> ------------------------------
> 
> Message: 4
> Date: Fri, 20 Nov 2009 11:26:10 +0800
> From: vega lew <quantumdft at gmail.com>
> Subject: Re: [Pw_forum] how to set nr1b, nr2b, nr3b for cp.x when
> using ultrasoft pseudopotential
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <412f6c680911191926g4bd8e5a5xf41fb5c794e3c671 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
> 
> Dear Uli and all the friends in the forum,
> 
> thank you very much for your reply.
> could you please tell me how to move the calculation dt2bye inside the main
> loop?
> I just lean from the autopilot example in the package of QE 4.0.3 version.
> In that example,
> the dt2bye is at the very beginning of the input file. Should I follow that
> way?
> 
> Following you last suggestion, I engage more steps to make the system to
> coverge, and keep
> more attention on the total energy of the system.
> But this time when I add thermostat to the system, the temparature never
> goes up?
> could you please tell me why the thermostat never take effect?
> my input files is listed as follows,
> 
> &CONTROL
> 
> title = 'CPMD'
> ,
> calculation = 'cp'
> ,
> restart_mode = 'from_scratch'
> ,
> outdir = '/disk5/nanjing/vega/cpmd/' ,
> wfcdir = '/tmp/'
> ,
> pseudo_dir =
> '/home/software/nanjing/vega/espresso-4.0.1/pseudo/' ,
> prefix = 'cp_molecular' ,
> nstep = 99999 ,
> dt = 3,
> iprint =
> 50,
> /
> 
> &SYSTEM
> 
> ibrav =
> 8,
> celldm(1) =24.8624,
> celldm(2) = 0.8520,
> celldm(3) = 1.6964,
> nat =
> 147,
> ntyp = 3,
> nr1b = 20,
> nr2b = 20,
> nr3b = 20,
> nbnd = 630,
> # my system has 1160 electrons and I add a few more empty bands to the
> system.
> ecutwfc = 30,
> ecutrho = 300,
> /
> 
> 
> &ELECTRONS
> mixing_mode ='local-TF',
> electron_dynamics = 'damp',
> /
> 
> &IONS
> 
> ion_dynamics = 'none',
> ion_temperature =
> 'not_controlled',
> /
> AUTOPILOT
> on_step = 80 : ion_dynamics = 'damp'
> on_step = 160 : ion_temperature = 'nose'
> on_step = 160 : tempw =50
> on_step = 240 : tempw =100
> on_step = 540 : tempw =150
> on_step = 1000 : tempw =200
> on_step = 10000 : tempw =250
> ENDRULES
> 
> ATOMIC_SPECIES
> to output is as follows,
> .............
> .............
> in while: event_index 4
> 
> ========================================
> EMPLOY RULES:
> CURRENT_NFI= 540
> event_index= 4
> event_step== 540
> ========================================
> 
> RULE EVENT: tempw 150.000000000000
> in while after: event_index 5
> ............
> ............
> ATOMIC_VELOCITIES
> O 0.470823E-05 0.561221E-06 0.356130E-05
> O -0.222964E-05 0.686844E-06 0.565589E-05
> O 0.245059E-07 0.368266E-05 -0.646064E-06
> O 0.340472E-06 -0.104069E-05 -0.267787E-05
> O -0.141504E-05 0.140458E-05 0.176310E-05
> O -0.138272E-05 -0.690043E-06 -0.113648E-05
> O 0.173462E-05 0.778397E-07 -0.304404E-05
> O -0.390145E-05 0.144215E-06 -0.145382E-05
> O 0.000000E+00 0.000000E+00 0.000000E+00
> O 0.000000E+00 0.000000E+00 0.000000E+00
> O 0.000000E+00 0.000000E+00 0.000000E+00
> O 0.000000E+00 0.000000E+00 0.000000E+00
> O 0.000000E+00 0.000000E+00 0.000000E+00
> O 0.000000E+00 0.000000E+00 0.000000E+00
> O 0.000000E+00 0.000000E+00 0.000000E+00
> O 0.000000E+00 0.000000E+00 0.000000E+00
> ..........
> ..........
> ..........
> nfi ekinc temph tempp etot enthal econs
> econt vnhh xnhh0 vnhp xnhp0
> 550 0.00000 0.0 0.0 -4369.56798 -4369.56798 -4369.56796
> -4369.56796 0.0000 0.0000 0.0000 0.0000
> and we found the velocities of atoms is zore. that is because some of atoms
> is fixed in the system.
> the velocities of atoms with is free to move is about in range of
> 1E10-4~1E10-6. Do you think it is rether small?
> 
> By the way, the initial geometry is from the optimized structure of
> pw.x. This initial geometry is a local mimima
> of the system, and coveged very well in the relax calculation of pw.x. So
> this may be the trapped geometry.
> Do you think this is the main cause of the system temparature never goes up?
> 
> thank you very much for reading.
> any hints will be deeply appreciated
> 
> best wishes,
> 
> vega
> 
> On Thu, Nov 19, 2009 at 12:37 AM, Uli Aschauer <aschauer at princeton.edu>wrote:
> 
> > Dear Vega,
> >
> > it seems that you're mixing pw.x input in your cp.x input. There is no
> > such such thing as mixing_beta and nosym in cp.x (check the manual).
> > Also your system is way too large to converge the wavefunction in 80
> > steps, which is needed to get reasonable forces on the ions. There are
> > other I suggest you start from a cp.x example to understand how to
> > perform a sequence of cp.x runs.
> >
> > Also please not the changing the dt in AUTOPILOT does not work as the
> > dt2bye variable is calculated outside the main loop in cpr.f90 and is
> > thus never updated upon AUTOPILOT events. You will have to move the
> > calculation of dt2bye inside to make it work.
> >
> > Best regards,
> > -uli
> >
> > _________________________________________________________
> > Uli Aschauer
> > Princeton University
> > Chemistry Department
> > Frick Laboratory, Room 213
> > Princeton, NJ 08544
> > Tel: +1-609-258-0116
> > Email: aschauer at princeton.edu
> > _________________________________________________________
> >
> > >
> > > Dear all,
> > >
> > > Sorry for last arbitrary question. I found there was a code called
> > cppp.x.
> > >
> > > But now I encounter another serious problem with the information from
> > > pp.x of "ortho went bananas", when I try to add nose thermostat to the
> > > system at 150th step.
> > >
> > > the process as follows,
> > > First, I get the optimized geometry from the pw.x. Then I use that
> > > geometry as the initial input to pp.x.
> > > During the first 19 of cp calculation, I did a few electronic steps
> > > with ions fixed and dt=1
> > > From 20th step to 79th step, I enlarge the dt to 3;
> > > From 80th step to 149th step, I allow the ions to move and set dt to
> > > 5, with no thermostat.
> > > When I tried to add nose thermostat, the "econt" of the system became
> > > to NaN and the vnhp became to Inf.
> > > And then the program crashed with the information that "ortho went
> > > bananas"
> > >
> > > here is a part of my input files,
> > > &CONTROL
> > >
> > > title = 'CPMD'
> > > ,
> > > calculation = 'cp'
> > > ,
> > > restart_mode = 'from_scratch'
> > > ,
> > > outdir = '/tmp/' ,
> > > wfcdir = '/tmp/'
> > > ,
> > > pseudo_dir = '/home/vega/espresso-4.0/pseudo/' ,
> > > prefix = 'cp_dissociation1' ,
> > > nstep = 99999 ,
> > > dt =
> > > 1,
> > > /
> > >
> > > &SYSTEM
> > >
> > > ibrav =
> > > 8,
> > > celldm(1) =24.8624,
> > > celldm(2) = 0.8520,
> > > celldm(3) = 1.6964,
> > > nat =
> > > 147,
> > > ntyp = 3,
> > > nr1b = 20,
> > > nr2b = 20,
> > > nr3b =
> > > 20,
> > > nosym = .true.
> > > ,
> > > ecutwfc = 30,
> > > ecutrho = 300,
> > > /
> > >
> > >
> > > &ELECTRONS
> > > mixing_mode ='local-TF',
> > > mixing_beta = 0.4,
> > > electron_dynamics = 'damp',
> > > /
> > >
> > > &IONS
> > >
> > > ion_dynamics = 'none',
> > > ion_temperature =
> > > 'not_controlled',
> > > /
> > > AUTOPILOT
> > > on_step = 20 : dt=3
> > > on_step = 20 : electron_dynamics = 'damp'
> > > on_step = 80 : dt=5
> > > on_step = 80 : ion_dynamics = 'damp'
> > > on_step = 150 : ion_temperature = 'nose'
> > > ENDRULES
> > >
> > > ATOMIC_SPECIES
> > >
> > > ......
> > > ......
> > > ......
> > >
> > > could you please do me a favor to tell me what is going wrong.
> > >
> > > best wishes,
> > >
> > > vega
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> 
> 
> -- 
> ==================================================================================
> Vega Lew ( weijia liu)
> Graduate student
> State Key Laboratory of Materials-oriented Chemical Engineering
> College of Chemistry and Chemical Engineering
> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
> ******************************************************************************************************************
> Email: vegalew at gmail.com
> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
> Jiangsu, China
> ******************************************************************************************************************
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