[Pw_forum] Error with neb.x

Ali KACHMAR kachmar_ali at hotmail.fr
Fri Feb 8 19:12:34 CET 2013


Dear Mauro,

The error tells 'Use standard orientations for axis'

You have to look into  PW/sr/ for symm_base.f90 

**************************************************************************
     sname(nrot)=s0name(irot)
     imat(nrot)=irot
     nrot = nrot+1
     IF (nrot > 25) CALL errore('set_sym_bl','some problem with symmetries',1)
10   CONTINUE
  ENDDO
  nrot = nrot-1
  IF ( nrot /= 1 .AND. nrot /= 2 .AND. nrot /= 4 .AND. nrot /= 6 .AND. &
       nrot /= 8 .AND. nrot /=12 .AND. nrot /=24 ) CALL errore('set_sym_bl',&
         'wrong number of symmetries! Use standard orientations for axis',nrot)
  !
  !     set the inversion symmetry ( Bravais lattices have always inversion
  !     symmetry )
  !
  DO irot = 1, nrot
     DO kpol = 1,3
        DO jpol = 1,3
           s(kpol,jpol,irot+nrot) = -s(kpol,jpol,irot)
           sname(irot+nrot) = s0name(imat(irot)+32)
        ENDDO
     ENDDO
  ENDDO
  nrot = 2*nrot

  !    This happens for instance for an hexagonal lattice with one axis 
  !    oriented at 15 degrees from the x axis, the opther along (-1,1,0)

  IF ( .not. is_group ( nrot ) ) THEN
     CALL errore ('set_sym_bl', &
         'Symmetry group not a group! Use standard orientations for axis',1)
  ENDIF
  !
  RETURN
  !
************************************************************************************



Best,
Ali

Date: Fri, 8 Feb 2013 16:31:48 +0100
From: maurofrancesco.sgroi at gmail.com
To: pw_forum at pwscf.org
Subject: [Pw_forum] Error with neb.x

Dear all,
sorry for disturbing but I cannot find a solution in the mailing list.
I'm trying to use neb.x to simulate the diffusion of a F vacancy in a LiF crystal. The run calculates well the first two images and then exit at the third with the error:


Error in routine set_sym_bl (1):
     Symmetry group not a group! Use standard orientations for axis

How can I fix this problem?
My input is reported below.

Thanks a lot and best regards,
Mauro Sgroi.

Centro Ricerche FIAT


BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 200,
  ds                = 1.D0,

  opt_scheme        = "broyden2",
  num_of_images     = 9,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  CI_scheme         = "no-CI",
  path_thr          = 0.1D0,
/
END_PATH_INPUT

BEGIN_ENGINE_INPUT
&CONTROL
    pseudo_dir='/usr2/sgroi/DATABASE/ESPRESSO',
    prefix='lif',
    outdir='./data',
    wf_collect=.false.,
    disk_io='none',
/

&SYSTEM
    ibrav=0,
    celldm(1)=15.393
    nat=63,
    ntyp=2,
    ecutwfc=30,
    ecutrho=360,
    nbnd=160,
    tot_charge=+1,
    occupations='smearing',
    degauss=0.01

/
&ELECTRONS
    conv_thr=1.0d-8,
    mixing_beta=0.7,
    electron_maxstep=250
/

ATOMIC_SPECIES
 Li  6.941   Li.pbe-s-van_ak.UPF
 F  18.99843 F.pbe-n-van.UPF

BEGIN_POSITIONS
FIRST_IMAGE

ATOMIC_POSITIONS { alat } 
Li   0.0       0.0       0.0     0 0 0 
Li   0.0       0.0       0.50    0 0 0
Li   0.0       0.50       0.0    0 0 0
Li   0.0       0.50       0.50   1 1 1 
Li   0.50       0.0       0.0    0 0 0

Li   0.50       0.0       0.50   1 1 1 
Li   0.50       0.50       0.0   0 0 0 
Li   0.50       0.50       0.50  1 1 1  
Li   0.0       0.25       0.25   0 0 0 
Li   0.0       0.25       0.75   0 0 0 
Li   0.0       0.75       0.25   1 1 1

Li   0.0       0.75       0.75   1 1 1
Li   0.50       0.25       0.25  1 1 1 
Li   0.50       0.25       0.75  1 1 1 
Li   0.50       0.75       0.25  0 0 0  
Li   0.50       0.75       0.75  0 0 0  
Li   0.25       0.0       0.25   0 0 0 

Li   0.25       0.0       0.75   0 0 0 
Li   0.25       0.50       0.25  1 1 1 
Li   0.25       0.50       0.75  1 1 1 
Li   0.75       0.0       0.25   1 1 1
Li   0.75       0.0       0.75   1 1 1
Li   0.75       0.50       0.25  0 0 0  

Li   0.75       0.50       0.75  0 0 0  
Li   0.25       0.25       0.0   0 0 0  
Li   0.25       0.25       0.50  1 1 1
Li   0.25       0.75       0.0   0 0 0 
Li   0.25       0.75       0.50  1 1 1
Li   0.75       0.25       0.0   0 0 0 

Li   0.75       0.25       0.50  1 1 1
Li   0.75       0.75       0.0   0 0 0 
Li   0.75       0.75       0.50  0 0 0  
F   0.25       0.25       0.25   1 1 1 
F   0.25       0.25       0.75   1 1 1 
F   0.25       0.75       0.25   1 1 1 

F   0.25       0.75       0.75   1 1 1
F   0.75       0.25       0.25   1 1 1  
F   0.75       0.25       0.75   1 1 1 
F   0.75       0.75       0.25   0 0 0 
F   0.75       0.75       0.75   0 0 0 
F   0.25       0.50       0.0    0 0 0

F   0.25       0.0       0.50    0 0 0
F   0.25       0.0       0.0     0 0 0
F   0.75       0.50       0.50   0 0 0 
F   0.75       0.50       0.0    0 0 0
F   0.75       0.0       0.50    1 1 1
F   0.75       0.0       0.0     0 0 0

F   0.50       0.25       0.50   0 0 0 
F   0.50       0.25       0.0    0 0 0
F   0.50       0.75       0.50   0 0 0 
F   0.50       0.75       0.0    0 0 0
F   0.0       0.25       0.50    0 0 0
F   0.0       0.25       0.0     0 0 0

F   0.0       0.75       0.50    1 1 1 
F   0.0       0.75       0.0     0 0 0
F   0.50       0.50       0.25   1 1 1  
F   0.50       0.50       0.75   1 1 1  
F   0.50       0.0       0.25    1 1 1 
F   0.50       0.0       0.75    1 1 1 

F   0.0       0.50       0.25    1 1 1 
F   0.0       0.50       0.75    1 1 1 
F   0.0       0.0       0.25     0 0 0
F   0.0       0.0       0.75     0 0 0

LAST_IMAGE
ATOMIC_POSITIONS { alat }
Li   0.0       0.0       0.0     0 0 0 

Li   0.0       0.0       0.50    0 0 0
Li   0.0       0.50       0.0    0 0 0
Li   0.0       0.50       0.50   1 1 1 
Li   0.50       0.0       0.0    0 0 0
Li   0.50       0.0       0.50   1 1 1 
Li   0.50       0.50       0.0   0 0 0 

Li   0.50       0.50       0.50  1 1 1  
Li   0.0       0.25       0.25   0 0 0 
Li   0.0       0.25       0.75   0 0 0 
Li   0.0       0.75       0.25   1 1 1
Li   0.0       0.75       0.75   1 1 1
Li   0.50       0.25       0.25  1 1 1 

Li   0.50       0.25       0.75  1 1 1 
Li   0.50       0.75       0.25  0 0 0  
Li   0.50       0.75       0.75  0 0 0  
Li   0.25       0.0       0.25   0 0 0 
Li   0.25       0.0       0.75   0 0 0 
Li   0.25       0.50       0.25  1 1 1 

Li   0.25       0.50       0.75  1 1 1 
Li   0.75       0.0       0.25   1 1 1
Li   0.75       0.0       0.75   1 1 1
Li   0.75       0.50       0.25  0 0 0  
Li   0.75       0.50       0.75  0 0 0  
Li   0.25       0.25       0.0   0 0 0  

Li   0.25       0.25       0.50  1 1 1
Li   0.25       0.75       0.0   0 0 0 
Li   0.25       0.75       0.50  1 1 1
Li   0.75       0.25       0.0   0 0 0 
Li   0.75       0.25       0.50  1 1 1
Li   0.75       0.75       0.0   0 0 0 

Li   0.75       0.75       0.50  0 0 0  
F   0.25       0.25       0.25   1 1 1 
F   0.25       0.25       0.75   1 1 1 
F   0.25       0.75       0.25   1 1 1 
F   0.25       0.75       0.75   1 1 1
F   0.75       0.25       0.25   1 1 1  

F   0.75       0.25       0.75   1 1 1 
F   0.75       0.75       0.25   0 0 0 
F   0.75       0.75       0.75   0 0 0 
F   0.25       0.50       0.0    0 0 0
F   0.25       0.0       0.50    0 0 0
F   0.25       0.0       0.0     0 0 0

F   0.75       0.50       0.50   0 0 0 
F   0.75       0.50       0.0    0 0 0
F   0.75       0.0       0.50    1 1 1
F   0.75       0.0       0.0     0 0 0
F   0.25       0.5        0.50   0 0 0 
F   0.50       0.25       0.0    0 0 0

F   0.50       0.75       0.50   0 0 0 
F   0.50       0.75       0.0    0 0 0
F   0.0       0.25       0.50    0 0 0
F   0.0       0.25       0.0     0 0 0
F   0.0       0.75       0.50    1 1 1 
F   0.0       0.75       0.0     0 0 0

F   0.50       0.50       0.25   1 1 1  
F   0.50       0.50       0.75   1 1 1  
F   0.50       0.0       0.25    1 1 1 
F   0.50       0.0       0.75    1 1 1 
F   0.0       0.50       0.25    1 1 1 
F   0.0       0.50       0.75    1 1 1 

F   0.0       0.0       0.25     0 0 0
F   0.0       0.0       0.75     0 0 0

END_POSITIONS

K_POINTS {gamma}

CELL_PARAMETERS {alat}
1 0 0
0 1 0
0 0 1

END_ENGINE_INPUT

END




_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130208/ef49d939/attachment.html>


More information about the users mailing list