[Pw_forum] how to set nr1b, nr2b, nr3b for cp.x when using ultrasoft pseudopotential

[vega lew]

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

On Wed, Nov 18, 2009 at 7:53 PM, vega lew <quantumdft at gmail.com> wrote:

> Dear sir,
>
> thank you for your information.
>
> could anyone tell me something about how to visualize the geometry of the
> output file?
> Is there a small tool to read the output file directly instead of
> converting the XYZ coordinations into another format and feeding it to VMD
> or VEGAZZ?
>
>
> thank you in advance.
>
> best wishes.
>
> vega
>
> On Wed, Nov 18, 2009 at 3:00 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
>
>>
>> On Nov 18, 2009, at 6:17 , vega lew wrote:
>>
>> > I have a question about the option "nr1b, nr2b, nr3b" in &SYSTEM
>> > namelist.
>> > Could you please tell me something more about it?
>>
>> http://www.quantum-espresso.org/user_guide/node30.html
>> >
>>
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of Physics, University of Udine
>> via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>> _______________________________________________
>> 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
> ******************************************************************************************************************
>
>



-- 
==================================================================================
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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