I am trying to obtain the E vs k data for a supercell. The input file consists of two data sets .
Set1: using the SCF density from some previously calculated _DEN file tagged 50 do SCF calculations to obtain the new density
Set2:
non SCF calculations for the kpoints
My problem looks like the input file cannot read the density file that I ask it to read. The log file shows error
ioarr: reading density data
ioarr: file name is KNbO3Fe_nSCFo_DS50_DEN
abinit(18065) malloc: *** mmap(size=1362829312) failed (error code=12)
*** error: can't allocate region
*** set a breakpoint in malloc_error_break to debug
abinit(18066) malloc: *** mmap(size=1362829312) failed (error code=12)
*** error: can't allocate region
*** set a breakpoint in malloc_error_break to debug
abinit(18067) malloc: *** mmap(size=1362829312) failed (error code=12)
*** error: can't allocate region
*** set a breakpoint in malloc_error_break to debug
abinit(18068) malloc: *** mmap(size=1362829312) failed (error code=12)
*** error: can't allocate region
*** set a breakpoint in malloc_error_break to debug
abinit(18069) malloc: *** mmap(size=1362829312) failed (error code=12)
*** error: can't allocate region
*** set a breakpoint in malloc_error_break to debug
abinit(18070) malloc: *** mmap(size=1362829312) failed (error code=12)
*** error: can't allocate region
*** set a breakpoint in malloc_error_break to debug
abinit(18071) malloc: *** mmap(size=1362829312) failed (error code=12)
*** error: can't allocate region
*** set a breakpoint in malloc_error_break to debug
[chronic:18064] *** Process received signal ***
[chronic:18064] Signal: Segmentation fault (11)
[chronic:18064] Signal code: Address not mapped (1)
[chronic:18064] Failing at address: 0x6eb4d534
Operating system error: Cannot allocate memory
Out of memory
Operating system error: Cannot allocate memory
Out of memory
Operating system error: Cannot allocate memory
Out of memory
Operating system error: Cannot allocate memory
Out of memory
Operating system error: Cannot allocate memory
Out of memory
Operating system error: Cannot allocate memory
Out of memory
Operating system error: Cannot allocate memory
Out of memory
[chronic:18064] [ 0] 2 libSystem.B.dylib 0x93eb242b _sigtramp + 43
[chronic:18064] [ 1] 3 ??? 0xffffffff 0x0 + 4294967295
[chronic:18064] [ 2] 4 abinit 0x00653fb1 hdr_io_wfftype_ + 273
[chronic:18064] [ 3] 5 abinit 0x0062e55c ioarr_ + 2284
[chronic:18064] [ 4] 6 abinit 0x00039b77 gstate_ + 30487
[chronic:18064] [ 5] 7 abinit 0x0003fdf1 gstateimg_ + 5441
[chronic:18064] [ 6] 8 abinit 0x00024fdc driver_ + 27964
[chronic:18064] [ 7] 9 abinit 0x000040d1 MAIN__ + 8849
[chronic:18064] [ 8] 10 abinit 0x00a18438 main + 40
[chronic:18064] [ 9] 11 abinit 0x00001df5 start + 53
[chronic:18064] *** End of error message ***
and my .files look like
KNbO3Fe_sc222_Evsk_KS.in
KNbO3Fe_sc222_Evsk_KS_nSCF.out
KNbO3Fe_nSCFi
KNbO3Fe_nSCFo
KNbO3Fe
k.fhi
nb.fhi
o.fhi
fe_ra_gga.fhi
and snippets of the input file is
accesswff 1
ndtset 2
enunit 1
#Parallelization variables
#******************************************
paral_kgb 1
npband 1
npfft 1
npkpt 8
wfoptalg 4
fft_opt_lob 2
fftalg 401
iprcch 0
istwfk *1
#######################################################
#Set1: Ground state calculation
kptopt1 1
tolvrs1 1.0d-18 # SCF stopping criterion
iscf1 7
getden1 50
prtden1 1
# Set 1: Getting data for E vs k plot
*************************************************************
kptopt2 -1
ndivk2 1 #6 8 9 8 8
kptbounds2 0.0 0.0 0.0 # Gamma point
# 0.0 0.0 0.5 # Z point
# 0.0 0.5 0.0 # Y point
# 0.5 0.5 0.5 # S point # 0.5 0.5 0.5 # R point
# 0.5 0.0 0.0 # X point
1.0 1.0 1.0 # Gamma point in another cell.
tolwfr2 1.0d-10
getden2 1
nband2 350
iscf2 -2 # non SCF calculation
####################################################################
# Information about bands, metallic or insulating properties, occupation numbers
#***************************************************************************************
occopt 1
tsmear 0.01
#Definition of lattice parameters
#********************************
chkprim 0 # the code will run even for a non- primitive
acell 1.5094076729E+01 2.1900312356E+01 2.2041549033E+01 Bohr
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
#Definition of atomic positions and types
#*************************************
natom 79
ntypat 4
znucl 19 41 8 26
typat 16*1 15*2 47*3 1*4
It would be really nice if somebody could help me on this.
Regards
Mohua