[Pw_forum] how to set nr1b, nr2b, nr3b for cp.x when using ultrasoft pseudopotential
Uli Aschauer
aschauer at princeton.edu
Fri Nov 20 04:55:06 CET 2009
Dear Vega,
the dt2bye is not in the input file but you rather have to modify the
CPV/cpr.f90 file and recompile cp.x. Locate the line "dt2bye = dt2 /
emass" in the file and move it somewhere below "main_loop: DO" (i.e.
after "CALL start_clock( 'total_time' )"). I reckon this is something
that should be put in the CVS.
As for the sequence towards running cp dynamics (reaching the electronic
groundstate, relaxing the system, randomizing the positions to "insert
some temperature" and finally run dynamics) may i suggest you to follow
the following tutorial:
http://www.quantum-espresso.org/user_guide/node24.html.
<http://www.quantum-espresso.org/user_guide/node24.html> I would not
script the whole sequence with AUTOPILOT unless you know your system
really well.
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
_________________________________________________________
vega lew wrote:
> 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
> <mailto: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 <mailto: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 <mailto: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 <mailto:vegalew at gmail.com>
> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#,
> Nanjing, Jiangsu, China
> ******************************************************************************************************************
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
More information about the users
mailing list