error in reading in a _DEN file from previous run
Posted: Tue Jun 08, 2010 12:47 am
Hello all,
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
and my .files look like
and snippets of the input file is
It would be really nice if somebody could help me on this.
Regards
Mohua
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