The ABINIT Users Mailing List ( CLOSED )

[homegchiche@yahoo.fr]

# Vacancy formation energy for 8 site nickel with vacancy
tsmear 0.01
ixc 1
chkprim 0
strprecon 0.1
acell 3*13.6
rprim
0.0  0.5  0.5
0.5  0.0  0.5
0.5  0.5  0.0
occoptt 3
nband 48
optcell 0
ionmov  3
ntime  1000
dilatmx 1.05
ecutsm  0.5

ntype 1
zatnum 28
natom 8
type 8*1
xred
0.0 0.0 0.0
0.0 0.5 0.0
0.5 0.0 0.0
0.5 0.5 0.0
0.0 0.0 0.5
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.5
vacnum 1
vaclst 8
ecut 50.0
kptopt 1
ngkpt 4 4 4
nshiftk 1
shiftk 0.5 0.5 0.5
nstep 80
toldff 5.0d-5

---------------------------------------
 I have gote this message error :
nv:    48 bands initialized randomly with npw= 12296, for ikpt=     8
 wfconv:    48 bands initialized randomly with npw= 12302, for ikpt=     9
 wfconv:    48 bands initialized randomly with npw= 12278, for ikpt=    10

 setup2: Arith. and geom. avg. npw (full set) are   12291.313   12291.306
 symatm: atom number    1 is reached starting at atom


Input/Output Error 169: Output file capacity exceeded

   In Procedure: symatm
        At Line: 174

      Statement: Formatted WRITE
           Unit: Internal File
  Record Number: 1

----------------------------------------------------------------

for 3x3x3 fcc supercell, the cordonnate of 27 site and ngkpt input variable 
are as follow :
xred
   0.000000  0.000000   0.000000
   0.000000  0.333333   0.000000
   0.000000  0.666666   0.000000
   0.333333  0.000000   0.000000
   0.333333  0.333333   0.000000
   0.333333  0.666666   0.000000
   0.666666  0.000000   0.000000
   0.666666  0.333333   0.000000
   0.666666  0.666666   0.000000
   0.000000  0.000000   0.333333
   0.000000  0.333333   0.333333
   0.000000  0.666666   0.333333
   0.333333  0.000000   0.333333
   0.333333  0.333333   0.333333
   0.333333  0.666666   0.333333
   0.666666  0.000000   0.333333
   0.666666  0.333333   0.333333
   0.666666  0.666666   0.333333
   0.000000  0.000000   0.666666
   0.000000  0.333333   0.666666
   0.000000  0.666666   0.666666
   0.333333  0.000000   0.666666
   0.333333  0.333333   0.666666
   0.333333  0.666666   0.666666
   0.666666  0.000000   0.666666
   0.666666  0.333333   0.666666
   0.666666  0.666666   0.666666
ngkpt 4 4 4
kptopt 1

--------------------------------------


I have got this messge error
Symmetries : the space group has not been recognized
  invars2m : npspalch=           0
  invars2 : dtset%ziontypat=   10.0000000000000
  invars2 : zionpsp=   10.0000000000000
  invars2 : ntyppure,npspalch,ntypalch=           1           0           0
  invars2 : mixalch=
 getkgrid : length of smallest supercell vector (bohr)=    5.642712E+01
       Simple Lattice Grid
 symkpt : found identity, with number  1

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 
1 1
 chkneu : initialized the occupation numbers for occopt=    1
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
  0.00  0.00
 For input ecut=  6.050000E+01 best grid ngfft=     100     100     100
       max ecut=  6.199461E+01
 getng: value of mgfft=     100 and nfft=     1000000
 getng: values of ngfft(4),ngfft(5),ngfft(6)     101     101     100
 getmpw: optimal value of mpw=   44636

 iofn2 : deduce lmnmax  =   8, lnmax  =   2,
                lmnmaxso=   8, lnmaxso=   2.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         3    iscf =         5     ixc =        
 1  lmnmax =         2   lnmax =         2   mband =       170  mffmem =      
   1   mgfft =       100   mkmem =        10 mpssoang=         3     mpw =    
 44636  mqgrid =      1201   natom =        27    nfft =   1000000    nkpt =  
      10  nloalg =         4  nspden =         1 nspinor =         1  nsppol 
=         1    nsym =        12  n1xccc =      2501   ntype =         1  
occopt =         
1================================================================================
 This job should need less than                    1388.810 Mbytes of memory.
 Rough estimation (10% accuracy) of disk space for files :
 WF disk file :   1157.857 Mbytes ; DEN or POT disk file :      7.631 Mbytes.
================================================================================
 Biggest array : cg(disk), with   1157.8572 MBytes.
 memana : allocated an array of   1157.857 Mbytes, for testing purposes.
 memana : allocated    1388.810 Mbytes, for testing purposes.




Can any one help me

Thanks for your time and your help
Sincerlly yours
Megchiche