[Pw_forum] Restart error.

[sir_puding at tut.by]

Hi all.

Please help me to setup VC-minimization which can be restarted
(Or tell me where can i read about it).
When I try to restart my calculation the next error occurs:
-----------
>     Program PWSCF     v.3.0    starts ...
>     Today is 10Mar2006 at 14:24:49
>
>     Ultrasoft (Vanderbilt) Pseudopotentials
>
>     Current dimensions of program pwscf are:
>
>     ntypx = 10   npk = 40000  lmax =  3
>     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8
>
>     Starting configuration read from file diaN8atom.save
>
>     Reading file diaN8atom.save
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from checkallsym : error #         1
>     not orthogonal operation
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
----------
My first run input is :
----------
> &CONTROL
>                       title = 'diamond and nitrogen' ,
>                 calculation = 'vc-relax' ,
>                restart_mode = 'from_scratch' ,
>                      outdir = '/home/sergey/tmp/' ,
>                      wfcdir = '/home/sergey/tmp/cpu/' ,
>                  pseudo_dir = '/home/sergey/espresso/pseudo/' ,
>                      prefix = 'diaN8atom' ,
>                     disk_io = 'default' ,
>                   verbosity = 'high' ,
>               etot_conv_thr = 1.D-4 ,
>               forc_conv_thr = 1.D-3 ,
>                       nstep = 5 ,
>                     tstress = .true. ,
>                     tprnfor = .true. ,
>                          dt = 100 ,
> /
> &SYSTEM
>                       ibrav = 0,
>                   celldm(1) = 6.74,
>                         nat = 8,
>                        ntyp = 2,
>                     ecutwfc = 18 ,
>                     ecutrho = 80 ,
>                       nosym = .true. ,
>                        nbnd = 45,
>                       nelec = 33,
>                 occupations = 'tetrahedra' ,
>                       nspin = 1 ,
>                  lda_plus_u = .false. ,
> /
> &ELECTRONS
>                    conv_thr = 1.D-6 ,
>                 startingpot = 'atomic' ,
>                 startingwfc = 'atomic' ,
>             diagonalization = 'david' ,
> /
> &IONS
> /
> &CELL
>               cell_dynamics = 'damp-pr' ,
> /
>CELL_PARAMETERS cubic
>     1.000000000    0.000000000    0.000000000
>     0.000000000    1.000000000    0.000000000
>     0.000000000    0.000000000    1.000000000
>ATOMIC_SPECIES
>    C   12.01070  C.pbe-rrkjus.UPF
>    N   14.00674  N.pbe-rrkjus.UPF
>ATOMIC_POSITIONS alat
>    C      0.000000000    0.000000000    0.000000000
>    C      0.500000000    0.500000000    0.000000000
>    C      0.500000000    0.000000000    0.500000000
>    C      0.000000000    0.500000000    0.500000000
>    N      0.250000000    0.250000000    0.250000000
>    C      0.750000000    0.750000000    0.250000000
>    C      0.750000000    0.250000000    0.750000000
>    C      0.250000000    0.750000000    0.750000000
>K_POINTS automatic
>  4 4 4   1 1 1
----------
In the second run I've changed only this:
----------
 &CONTROL
                restart_mode = 'restart' ,
                       nstep = 10 ,
 /
 &ELECTRONS
                 startingpot = 'file' ,
                 startingwfc = 'file' ,
 /
----------


Thnx.

Sergey.


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