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[taokun76@hotmail.com]

Hi,

When I calculated a five-layer Fe slab with PAW potential in 
sequential(mkmem=nkpt=6,the default value in output file), I got a correct 
results. As I run it in parallel with 6 CPUs(mkmem=2,default 
value),however,the SCF procedure does not convergence even after 100 steps 
and,what's more,it crashed after several iterations. Does it caused by the 
"mkmem" parameter or by some error parameters in my input file? 

Attached below is part of my output file and my input file. 

  iter   Etot(hartree)        deltaE(h) residm  nres2   diffor   maxfor   magn
BROYDEN STEP NUMBER   0
ETOT 77  -619.83983108468     1.10E-09 2.28E-05 7.74E-11 5.0E-06 4.04E-03 
12.41
BROYDEN STEP NUMBER   1
ETOT 23  -619.83986719883    -2.07E-09 1.55E-05 1.31E-11 5.2E-07 4.38E-03 
12.41
BROYDEN STEP NUMBER   2
ETOT 22  -619.83990393789     3.86E-08 2.24E-06 1.14E-10 1.2E-06 4.98E-03 
12.41
BROYDEN STEP NUMBER   3
ETOT 26  -619.83997606959    -3.45E-07 3.28E-07 1.26E-10 5.2E-06 5.43E-03 
12.41
BROYDEN STEP NUMBER   4
ETOT 25  -619.83984053869     2.76E-06 1.64E-08 2.26E-10 7.0E-07 5.24E-03 
12.41
BROYDEN STEP NUMBER   5
ETOT100  -619.74869443336    -1.00E-03 3.27E-07 2.35E-05 6.3E-03 1.61E-01 
12.40
BROYDEN STEP NUMBER   6
ETOT100  -620.66133987665    -4.74E-03 6.89E-07 9.59E-05 2.8E-03 4.82E-01 
11.98
 chkpawovlp : ERROR -
  PAW SPHERES ARE OVERLAPPING !
  This leads to a (voluminal) overlap ratio of  8.52 %

-P-0000  leave_new : decision taken to exit ..


######Input file############
prtdos 1

ecut 15
pawecutdg 30

nband 75  

spinat 0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
       0.0 0.0 4.0
nsppol 2

iscf 17
occopt 3
tsmear 0.01

ionmov 3
tolmxf 5.0d-4
ntime 100

kptopt 1
ngkpt 4 4 1
nshiftk 2
shiftk  0.5 0.0 0.0
       0.0 0.5 0.0

acell 3*5.40
rprim 1.0  0.0  0.0
      0.0  1.0  0.0
      0.0  0.0  4.0

chkprim 0

ntypat 1
znucl 26

natom 5
typat 5*1
xcart 0.0   0.0   0.0
      2.70  2.70  2.70
      0.0   0.0   5.40
      2.70  2.70  8.10
      0.0   0.0   10.80

ixc 11
diemix 0.6

nstep 100
toldff 1.0d-5