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[abinit-forum] can not print DOS file with high ecut and nstep?


Chronological Thread 
  • From: <mariesto@gmail.com>
  • To: forum@abinit.org
  • Subject: [abinit-forum] can not print DOS file with high ecut and nstep?
  • Date: Wed, 4 Feb 2009 22:04:40 +0100 (CET)

Dear All,
I found a strange problem in PDOS calculation. I started with a trial
calculation with a very low value of nstep and cutoff. It was done properly,
DOS file was printed. But when I performed calculation again with higher
nestep
and cutoff, the calculation finished without DOS files printed.
at the end of the log file there is a message:
ioarr: writing density data
ioarr: file name is PDOSAlCNT1xo_DS2_DEN
ioarr: data written to disk file PDOSAlCNT1xo_DS2_DEN
bonds_lgth_angles : about to open file PDOSAlCNT1xo_DS2_GEO
-----
my input file is:

ndtset 2
#Definition of the k-p oint grids
kptopt1 0
nkpt1 2
kpt 0 0 0
0.5 0.5 0.5

kptopt2 1
ngkpt2 2 2 2
nshiftk2 1

shiftk2 0.0 0.0 0.0
iscf2 -3


getwfk -1 # This is to speed up the calculation, by restarting
# from previous wavefunctions, transferred from the old
# to the new k-points.


vacwidth 6 angstrom
#Definition of the unit cell

acell 3.5387061936E+01 1.4995212959E+01 3.7782884614E+01

rprim 9.9999878089E-01 1.4741341193E-03 -5.1492152439E-04
1.4924079754E-03 9.9999325546E-01 3.3558527960E-03
-5.1802348645E-04 3.3347305139E-03 9.9999430560E-01

#Definition of the atom types
ntypat 3 # There is only one type of atom
znucl 6 1 13 # The keyword "znucl" refers to the atomic number of
the
# possible type(s) of atom. The pseudopotential(s)

# mentioned in the "files" file must correspond
prtden1 1 # to the type(s) of atom. Here, the only type is
Silicon.
prtgeo 2
enunit 2
prtvol 3
nband 100
getden2 1
getwfk2 -1
dosdeltae 0.00005

prtdos2 3
natsph2 3
iatsph2 8 9 12
ratsph2 0.8 0.8 0.8 angstrom

tolwfr2 1.0d-16

#Definition of the atoms
natom 53 # There are two atoms
typat 36*1 16*2 1*3 # They both are of type 1, that is, Silicon.
# This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom

xangst

9.8145957067E+00 8.5456681885E-01 1.0613057594E+01
9.0437799742E+00 8.5580989888E-01 9.4288496728E+00
7.6139622581E+00 8.4125157802E-01 9.5282873251E+00
6.9957252433E+00 8.4185407530E-01 1.0808960069E+01
7.8072722393E+00 8.4818080914E-01 1.1939052255E+01
9.2015168898E+00 8.4678385452E-01 1.1839165697E+01
6.8481069589E+00 7.8494058250E-01 8.3259883839E+00
5.4161479102E+00 6.9826854869E-01 8.3995128847E+00
4.7770232977E+00 7.8692798888E-01 9.6797473869E+00
5.5375262346E+00 8.3183035180E-01 1.0889331634E+01
4.6498365602E+00 7.4818792272E-01 7.1970674463E+00
3.2153387811E+00 7.8567908728E-01 7.2773569508E+00
2.6090995930E+00 8.1315877409E-01 8.5451724159E+00
3.3371367219E+00 8.1792101523E-01 9.7288605854E+00
5.2904344830E+00 7.8982389514E-01 5.9371103402E+00
4.5231228163E+00 8.1165502868E-01 4.7454658443E+00
3.0951272624E+00 8.0770229841E-01 4.8390661564E+00
2.4829269918E+00 8.0645129111E-01 6.0963225426E+00
5.1507188683E+00 8.1506474176E-01 3.4698754409E+00
4.3416093068E+00 8.0427084872E-01 2.3366162771E+00
2.9503197073E+00 7.9906601591E-01 2.4304792160E+00
2.3300082972E+00 8.0508872809E-01 3.6566728621E+00
6.6058124153E+00 8.1543697609E-01 3.3956917905E+00
7.2958547007E+00 8.0603485435E-01 2.1869003874E+00
6.7176437848E+00 8.0206384054E-01 5.8647553893E+00
7.3583708906E+00 8.1826654824E-01 4.6014616551E+00
8.7895137762E+00 8.2108172883E-01 4.5463482018E+00
9.4321830815E+00 8.1065775191E-01 3.2903269515E+00
8.6911067310E+00 8.0208663263E-01 2.1356449972E+00
7.4786478417E+00 8.0985499148E-01 7.0532490767E+00
8.9088821673E+00 8.3281543975E-01 6.9837380765E+00
9.5231460748E+00 8.2849013391E-01 5.7315706294E+00
4.8515703498E+00 8.5095524347E-01 1.2097704707E+01
3.4528713188E+00 8.4537778489E-01 1.2144610296E+01
2.7060740328E+00 8.4643205172E-01 1.0995489008E+01
9.6445287396E+00 8.3936287791E-01 8.1737646280E+00
7.3591270362E+00 8.4018144949E-01 1.2930302884E+01
5.4042617671E+00 8.6454916047E-01 1.3034569494E+01
6.7447513257E+00 7.9788134500E-01 1.2487098761E+00
4.7934663999E+00 7.9063467921E-01 1.3465892952E+00
1.2396498672E+00 7.9593701657E-01 3.7453247235E+00
2.3499015500E+00 7.8507837222E-01 1.5180887203E+00
1.3898885091E+00 8.2457675539E-01 6.1495457363E+00
9.1938414690E+00 7.9318058184E-01 1.1665452929E+00
1.5164932342E+00 8.5000486033E-01 8.6026256960E+00
1.0525811211E+01 8.0724039192E-01 3.2691729387E+00
1.6130912666E+00 8.5227168929E-01 1.1026251820E+01
1.0616338660E+01 8.2556998047E-01 5.6778288790E+00
2.9511632795E+00 8.3550649721E-01 1.3114946552E+01
1.0737612807E+01 8.2443877710E-01 8.1149227041E+00
9.8060171872E+00 8.2930434239E-01 1.2748831433E+01
1.0904037869E+01 8.4509054979E-01 1.0517736960E+01
5.5228857445E+00 2.9056507460E+00 8.5813007362E+00

#Definition of the planewave basis set
# Maximal kinetic energy cut-off, in Hartree

ecut 24

#Definition of the SCF procedure
nstep 18 #2 Maximal number of SCF cycles
toldfe1 1.0d-8 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.

---
thank a lot in advance
Ariesto



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