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[abinit-forum] Problem with DOS calculation

From: "Nicheal" <nicheal@gmail.com>
To: "forum" <forum@abinit.org>
Subject: [abinit-forum] Problem with DOS calculation
Date: Mon, 9 Nov 2009 11:51:55 +0800
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Dear All,

I'm having problems computing DOS. I'm using the input below, when the 2rd dataset is executed, the code cann't output the SCF information, and cann't stop.

Thank you for the help

Nicheal

input file>>

acell 7.8123210888E+00 7.6385000989E+00 1.5310120343E+01

enunit 1

ntypat 4

znucl 82 22 8 50

natom 10

typat 1 2 2 6*3 4

xred

1.6241468801E-02 0.0000000000E+00 0.0000000000E+00

5.2304173062E-01 5.0000000000E-01 2.5161033427E-01

5.2304173062E-01 5.0000000000E-01 7.4838966573E-01

4.5041336143E-01 0.0000000000E+00 2.7515960398E-01

4.8585649528E-01 5.0000000000E-01 0.0000000000E+00

-7.9943928948E-03 5.0000000000E-01 2.4059083999E-01

4.5041336143E-01 0.0000000000E+00 7.2484039602E-01

4.0700822981E-01 5.0000000000E-01 5.0000000000E-01

-7.9943928948E-03 5.0000000000E-01 7.5940916001E-01

1.6198240780E-01 0.0000000000E+00 5.0000000000E-01

ecut 140

ecutsm 0.5

nstep 300

ndtset 4

iscf1 5

ixc1 1

prtden1 1

toldfe1 1.0d-10

kptopt1 1

ngkpt1 8 8 4

nshiftk1 1

shiftk1 0.5 0.5 0.5

#DOS

iscf2 -3

prtdos2 2

kptopt2 1

ngkpt2 8 8 4

nshiftk2 1

shiftk2 0.5 0.5 0.5

getden2 1

getwfk2 1

toldfe2 1.0d-10

#PDOS

iscf3 -3

prtdos3 3

natsph3 10

ratsph3 10*3

kptopt3 1

ngkpt3 8 8 4

nshiftk3 1

shiftk3 0.5 0.5 0.5

getden3 1

getwfk3 1

toldfe3 1.0d-10

#BAND

iscf4 -2

getden4 1

getwfk4 1

kptopt4 -8

ndivk4 7*16 15

tolwfr4 1.0d-12

kptbounds4

0 0 0 #t

1/2 0 0 #x

1/2 1/2 0 #s

0 1/2 0 #y

0 0 0 #t

0 0 1/2 #z

0 1/2 1/2 #t

1/2 1/2 1/2 #r

1/2 0 1/2 #u

log file>>

hdr_check: Density/Potential file is OK for restart of calculation

================================================================================

ioarr: data read from disk file psto_DS1_DEN

================================================================================

iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 90 90 180

ecut(hartree)= 140.000 => boxcut(ratio)= 2.16288

ewald : nr and ng are 3 and 23

vtorho : nnsclo_now=300, note that nnsclo,dbl_nnsclo,istep= 0 0 1

starting lobpcg, with nblockbd,mpi_enreg%nproc_band 28 1

WARNING in zpotrf, info= 1

[abinit-forum] Problem with DOS calculation, Nicheal, 11/09/2009