[Pw_forum] R: Re: "vc_relax" + "nscf" calculation

[giacsport at libero.it]

            Well,                      I did but the "scf" restarted calculation (from the .save dir) leads to a different (higher) value of the final enthalpy.... and this makes me suspicious about such procedure....           thanks in any case,           G



----Messaggio originale----

Da: nkxirainbow at gmail.com

Data: 01/03/2012 8.01

A: "giacsport at libero.it"<giacsport at libero.it>

Ogg: Re: [Pw_forum] "vc_relax" + "nscf" calculation



Dear Giacomo Giorgi：   Try to do an additional scf calculation before "nscf".   Maybe it works:)


   

On Thu, Mar 1, 2012 at 2:55 PM, giacsport at libero.it <giacsport at libero.it> wrote:



Dear all,             I performed some calculations with the version of the code installed in the Cineca Supercomputer Center (4.1).



I did "vc_relax" calculations for the optimization of ZB, RS, and WZ-ZnO and I got reasonable results.



Then I would like to do "nscf" calculation for the bands.
Anyway, once I restart the "nscf" calculation (where I increase the k-point sampling and the number of Bands) I get this error message that is related to the incompatibility of the FFT between the "vc_relax" and the "nscf" calculation.



..........................




     G cutoff =  596.5241  (  16071 G-vectors)     FFT grid: ( 36, 36, 42)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.40 Mb     (    174, 150)



        NL pseudopotentials             0.07 Mb     (    174,  26)
        Each V/rho on FFT grid          0.16 Mb     (   5184,   2)
        Each G-vector array             0.01 Mb     (   1339)
        G-vector shells                 0.01 Mb     (   1021)



     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         1.59 Mb     (    174, 600)
        Each subspace H/S matrix        5.49 Mb     (    600, 600)
        Each <psi_i|beta_j> matrix      0.06 Mb     (     26, 150)




 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_rho_xml : error #         1
     dimensions do not match
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




     stopping ...



How to fix it? 




Thanks in advance!Giacomo

This is the input file for the "nscf" calculation. ( The "vc-relax" went fine, so I do not report the input)



&control
    calculation = 'nscf'
    restart_mode = 'restart'
    prefix='ZnO_RS',
    tprnfor     = .true.,



    tstress     = .true.,
    wf_collect=.true.,
    pseudo_dir='./',
    outdir='./',
/
&system
    ibrav=  2, celldm(1) =8.088027231



    nat=  2, ntyp= 2,
    ecutwfc =90.,  nbnd = 150, nspin=2, tot_magnetization=0,
    occupations='smearing', degauss=0.01,smearing='gaussian',
    starting_magnetization(1)=1, force_symmorphic=.true.



/
&electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-8
/
ATOMIC_SPECIES
 Zn  65.38     Zn-GGA-pbe.fhi.UPF
  O  15.9994   O-GGA-pbe.fhi.UPF



ATOMIC_POSITIONS (crystal)
  Zn    0.00000   0.00000   0.00000
  O     0.00000   0.00000   0.50000
K_POINTS automatic
8 8 8 0 0 0






-- 

***************************************

Giacomo Giorgi, Ph.D.



Yamashita & Ushiyama Laboratory,

Department of Chemical System Engineering,

Faculty of Engineering,

The University of Tokyo.



tel&fax: +81-3-5841-7286

email: giacomo at tcl.t.u-tokyo.ac.jp

HP: http://www.tcl.t.u-tokyo.ac.jp/

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-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China






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