The ABINIT Users Mailing List ( CLOSED )

[kxyhu@yahoo.com.cn]

Dear sir,

In the log file:
 ITER STEP NUMBER    47
  vtorho : enter
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 1 47
 P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 vtorho : MPI_ALLREDUCE, buffer of size 2812440 bytes

,Min el dens=  1.3208E-03 el/bohr^3 at reduced coord.  0.6667  0.3333  0.0000
,Max el dens=  1.4237E+00 el/bohr^3 at reduced coord.  0.7963  0.8241  0.3333
  vtorho : exit, residm= 7.77137527508250104E-6
 ETOT 47  -109.08988455164    -4.513E-08 7.771E-06 5.537E+00 1.189E-03 
1.517E+00
 scprqt: <Vxc>= -3.6885694E-01 hartree
MPI: MPI_COMM_WORLD rank 5 has terminated without calling MPI_Finalize()

My input file:

kptopt  1
tolvrs  1.0d-18
acell  16.397537  16.380808  4.247355
angdeg  90.000  90.000  120.26211
ntype 1
znucl 6
natom 32
type   32*1
xred  
  0.2227907405    0.1117705283   -0.0005868219              
  0.2064162193    0.1777227735    0.1671712022              
  0.1585630300    0.2171243792   -0.0005861647              
  0.0859030876    0.2226717703    0.1673174988              
  0.0002668430    0.1942599338   -0.0005202637              
 -0.0856247647    0.1369505982    0.1672609262              
 -0.1586093572    0.0582417975   -0.0005577706              
 -0.2064608389   -0.0293621574    0.1672003075              
 -0.2227909774   -0.1117704073   -0.0005864927              
 -0.2064165014   -0.1777230020    0.1671714434              
 -0.1585635345   -0.2171245497   -0.0005861956              
 -0.0859034184   -0.2226719228    0.1673176386              
 -0.0002671528   -0.1942600236   -0.0005201641              
  0.0856242759   -0.1369507689    0.1672608680              
  0.1586090490   -0.0582417627   -0.0005576388              
  0.2064604145    0.0293618729    0.1672006070              
  0.2228215933    0.1117884347    0.6671168016              
  0.2064566089    0.1777645157    0.4994371178              
  0.1585640307    0.2171369917    0.6673135125              
  0.0858936464    0.2226589221    0.4993709575              
  0.0002715266    0.1942616174    0.6671663313              
 -0.0856091494    0.1369588779    0.4994568350              
 -0.1586087581    0.0582654829    0.6673248105              
 -0.2064877171   -0.0293486103    0.4994477235              
 -0.2228218378   -0.1117883344    0.6671165757              
 -0.2064569031   -0.1777647366    0.4994369636              
 -0.1585645164   -0.2171371553    0.6673136459              
 -0.0858939848   -0.2226590586    0.4993709070              
 -0.0002718438   -0.1942617202    0.6671662485              
  0.0856086708   -0.1369590403    0.4994568874              
  0.1586084502   -0.0582654525    0.6673246307              
  0.2064873097    0.0293483271    0.4994473633              
ecut 50.0    
nband   64
kptrlatt
     2 0 0
     0 2 0
     0 0 6        
nstep 1000                    
diemac 12.0


I calculate other systerm is ok ,but this does not work .I have tried two 
times ,and they both stop . What is the reason  ?

Thank you
hu