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[<asorini@gmail.com>]

Hi Forum,

 I'm trying to run a supercell calculation for antimony (Sb) using the
conventional cell. I've been able to run the calculation and produce 
reasonable
DOS using the primative cell, but I would like to add a vacuum layer and so as
a first step I want to run the conventional cell. But, when I run the 
following
input file I get a seg fault. I've also attached the relevant part of the log
file below. Can anyone help me out with this? Thanks in advance. Cheers, 

Adam


input file:
 
chkprim 0
acell 1.0 1.0 1.0 angstrom
rprim
    3.7301777950   -2.1536191541    0.0000000000
    0.0000000000    4.3072383082    0.0000000000
    0.0000000000    0.0000000000   11.2753955350
natom 6
ntypat 1
znucl 51
#typat 1
typat 1 1 1 1 1 1
xangst
-0.0000000122    -0.0000000217     3.0037653328
 1.2433925863     2.1536191324     6.7622305113
 2.4867851848    -0.0000000217    10.5206956899
 0.0000000122    -0.0000000217    -3.0037653328
 1.2433926107     2.1536191324     0.7546998457
 2.4867852092    -0.0000000217     4.5131650242

prtdos 2

# for metals... 
# it's a semimetal...
occopt 3 #F.D. smearing--tsmear is physical temp
tsmear 0.01
fband 1.8 

ecut 30
ixc 11 #PBE GGA

#kgrid
kptopt 1          # Option for the automatic generation of k points, taking
                  # symm into account
ngkpt  8 8 8
nshiftk 1         
shiftk 0.5 0.5 0.5


nstep 300          # Maximal number of SCF cycles, 30 is default
toldfe 1.0d-7     # Will stop when, twice in a row, the difference 



log file:

...
...
 wfconv:    26 bands initialized randomly with npw=  9598, for ikpt=    33
 wfconv:    26 bands initialized randomly with npw=  9614, for ikpt=    34
 wfconv:    26 bands initialized randomly with npw=  9597, for ikpt=    35
 wfconv:    26 bands initialized randomly with npw=  9584, for ikpt=    36
 wfconv:    26 bands initialized randomly with npw=  9612, for ikpt=    37
 wfconv:    26 bands initialized randomly with npw=  9630, for ikpt=    38
 wfconv:    26 bands initialized randomly with npw=  9631, for ikpt=    39
 wfconv:    26 bands initialized randomly with npw=  9592, for ikpt=    40
 wfconv:    26 bands initialized randomly with npw=  9573, for ikpt=    41
 wfconv:    26 bands initialized randomly with npw=  9592, for ikpt=    42
 wfconv:    26 bands initialized randomly with npw=  9577, for ikpt=    43
 wfconv:    26 bands initialized randomly with npw=  9597, for ikpt=    44
 wfconv:    26 bands initialized randomly with npw=  9630, for ikpt=    45
 wfconv:    26 bands initialized randomly with npw=  9625, for ikpt=    46
 wfconv:    26 bands initialized randomly with npw=  9622, for ikpt=    47
 wfconv:    26 bands initialized randomly with npw=  9596, for ikpt=    48
 wfconv:    26 bands initialized randomly with npw=  9564, for ikpt=    49
 wfconv:    26 bands initialized randomly with npw=  9559, for ikpt=    50

 setup2: Arith. and geom. avg. npw (full set) are    9594.305    9594.283
 symatm: atom number    1 is reached starting at atom
   1  3  2  4  5  6  1  3  2  4  5  6  1  3  2  4  5  6  1  3  2  4  5  6
 symatm: atom number    2 is reached starting at atom
   2  1  3  6  4  5  2  1  3  6  4  5  2  1  3  6  4  5  2  1  3  6  4  5
 symatm: atom number    3 is reached starting at atom
   3  2  1  5  6  4  3  2  1  5  6  4  3  2  1  5  6  4  3  2  1  5  6  4
 symatm: atom number    4 is reached starting at atom
   4  6  5  1  2  3  4  6  5  1  2  3  4  6  5  1  2  3  4  6  5  1  2  3
 symatm: atom number    5 is reached starting at atom
   5  4  6  3  1  2  5  4  6  3  1  2  5  4  6  3  1  2  5  4  6  3  1  2
 symatm: atom number    6 is reached starting at atom
   6  5  4  2  3  1  6  5  4  2  3  1  6  5  4  2  3  1  6  5  4  2  3  1
forrtl: severe (174): SIGSEGV, segmentation fault occurred