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[mauludi ariesto <mariesto@gmail.com>]

May be it is more precisesly to say the calculation stoped before completly finished without error message.

 

According to output file estimation memory is less than  720 MB for dataset 1 and less than 987 MB for dataset 2.  My memory is 2 GB.

 

 

On Thu, Feb 5, 2009 at 9:05 AM, matthieu verstraete <matthieu.jean.verstraete@gmail.com> wrote:

Are you sure the calculation finished? The pdos needs a lot of memory (which is a function of cutoff too) and it may have segfaulted. Can you run it in a debugger? You can also try to reduce the number of atoms the pdos is calculated for even further. Check the estimation of memory in the output (I am not sure the estimation is accurate though, for the pdos case).

Matthieu

On Wed, Feb 4, 2009 at 10:04 PM, <mariesto@gmail.com> wrote:

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

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF) 
Dpto. Fisica de Materiales, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500