Skip to Content.
Sympa Menu

forum - getcell error

forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

getcell error


Chronological Thread 
  • From: wyxabinit@yahoo.com
  • To: forum@abinit.org
  • Subject: getcell error
  • Date: Fri, 12 Jan 2007 02:20:52 +0100

Dear ALL,

I use abinip(4.6.4) to optimize structure, I want to use "getcell and
getxred" to use the previous. But the program exit with some error
information?

Who can help me to solve it?

Best

WANG


-P-0000 hdr_check: WARNING -
-P-0000 Restart of self-consistent calculation need translated
wavefunctions.
-P-0000 Indeed, critical differences between current calculation and
-P-0000 restart file have been detected in:
-P-0000 * the plane-wave cutoff
-P-0000 * the vectors defining the unit cell (obtained from rprim and
acell)
-P-0000
================================================================================
-P-0000 initwf : disk file gives npw= 1433 nband= 38 for k pt number=
1
-P-0000 initwf : 38 bands have been initialized from disk
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points and spins done in parallel
pareigocc : MPI_ALLREDUCE
-P-0000 leave_test : synchronization done...
wfsinp: loop on k-points done in parallel
newkpt : in paral mode, only node 0 describes in the main output file the
copying of wfs.
-P-0000 - newkpt: read input wf with ikpt,npw= 1 1433, make ikpt,npw=
1 6229
-P-0000
-P-0000 sphereboundary: BUG -
-P-0000 iloop,igb,mgb= 1 65 64
-P-0000 about to overwrite gbound.
-P-0000
-P-0000 leave_new : decision taken to exit ...
-P-0000 leave_new : synchronization done...
-P-0000 leave_new : exiting...

#PtN2-205 cubic
# prtvol -1
ndtset 3
jdtset 1 2 3

# Set 1 : initial self-consistency
toldfe 1.0d-4
tolmxf 5.0d-4
optcell 2
ionmov 3
kptopt 1
diemix 0.3
nshiftk 1
shiftk 0.5 0.5 0.5
ngkpt 6 6 6
ecutsm 0.5
ntypat 2
nstep 500
ntime 3
znucl 76 7
natom 12
typat 1 1 1 1 2 2 2 2 2 2 2 2
ecut1 5.0
ecut2 10.0
ecut3 11.0
getxred2 1
getcell2 1
getwfk2 1
getxred3 2
getcell3 2
getwfk3 2
diemac 2.0
dilatmx 1.5
angdeg 90 90 90
acell 3*9.3071731846E+00
xred -5.8980598183E-17 -4.2789845741E-17 -1.6190752443E-17
5.0000000000E-01 -4.2789845741E-17 5.0000000000E-01
-5.8980598183E-17 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -1.6190752443E-17
4.1514508093E-01 4.1514508093E-01 4.1514508093E-01
8.4854919067E-02 5.8485491907E-01 -8.4854919067E-02
5.8485491907E-01 -8.4854919067E-02 8.4854919067E-02
-8.4854919067E-02 8.4854919067E-02 5.8485491907E-01
5.8485491907E-01 5.8485491907E-01 5.8485491907E-01
-8.4854919067E-02 4.1514508093E-01 8.4854919067E-02
4.1514508093E-01 8.4854919067E-02 -8.4854919067E-02
8.4854919067E-02 -8.4854919067E-02 4.1514508093E-01




  • getcell error, wyxabinit, 01/12/2007

Archive powered by MHonArc 2.6.16.

Top of Page