[Wien] Spin polarisation (error)

2008-01-31 Thread Udai Pratap Verma 
On Wed, 2008-01-30 at 19:51 +0530, Udai Pratap Verma wrote:
 Dear sir,
 when I run ./optimize.job for spin polarized case
 
 time in rgen  9.995E-003
DSTART ENDS

0.246u 0.023s 0:00.27 96.2% 0+0k 0+0io 0pf+0w
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
libc.so.6  0068B680  Unknown   Unknown  Unknown
libc.so.6  0068BD30  Unknown   Unknown  Unknown
libc.so.6  0068C33A  Unknown   Unknown  Unknown
lapw0  080B5FC0  Unknown   Unknown  Unknown
lapw0  08094534  Unknown   Unknown  Unknown
lapw0  080647EE  Unknown   Unknown  Unknown
lapw0  08049DF5  Unknown   Unknown  Unknown
libc.so.6  0063EDE3  Unknown   Unknown  Unknown
lapw0  08049D31  Unknown   Unknown  Unknown

[Wien] optimization(error)

2008-01-30 Thread Udai Pratap Verma 
Dear sir,
when I run ./optimize.job for spin polarized case

with option in it 

  CrAspin_vol_-15.0  \
   CrAspin_vol_-10.0  \
   CrAspin_vol__-5.0  \
   CrAspin_vol___0.0  \
   CrAspin_vol___5.0  \
   CrAspin_vol__10.0  \
 )
 rm CrAspin.struct # NFS-bug
 cp  $i.struct CrAspin.struct
  
 # Please uncomment and adapt any of the lines below according to your
needs 
 #cp  $i.clmsum CrAspin.clmsum
 #x dstart 
  x dstart  -dn -c
  x dstart  -up -c
  runsp_lapw -ec 0.0001 
 #min -I -j run_lapw -I -fc 1.0 -i 40 
 #run_lapw -ec 0.0001

This gives error message
DSTART ENDS
0.236u 0.021s 0:00.25 100.0%0+0k 0+0io 0pf+0w
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLineSource
libc.so.6  0068B680  Unknown   Unknown  Unknown
libc.so.6  0068BD30  Unknown   Unknown  Unknown
libc.so.6  0068C33A  Unknown   Unknown  Unknown
lapw0  080B5FC0  Unknown   Unknown  Unknown
lapw0  08094534  Unknown   Unknown  Unknown
lapw0  080647EE  Unknown   Unknown  Unknown

On Mon, 2008-01-28 at 16:02 +0100, Stefaan Cottenier wrote:
 As you run only dstart (and not x dstart -c -up/dn), you seem to have a 
 nonspinpolarized run. But you use runsp.
 
 Stefaan

Help me out

U. P. Verma

[Wien] optimization(error)

2008-01-28 Thread Udai Pratap Verma 
Dear wien2k user's I am getting some error message during optimization
of lattice parameter.

My case spin polarised.

I have edit optimize.job file as
 
 #cp  $i.clmsum CrAs.clmsum
 #x dstart 
  x dstart -c
 #run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
  runsp_lapw -ec 0.0001
 #min -I -j run_lapw -I -fc 1.0 -i 40 
 #run_lapw -ec 0.0001

Error in uplapw1.error

'INILPW' - can't open
unit:18
 'INILPW' -   filename:
CrAs.vspup
 'INILPW' -  status: old  form:
formatted  
 'LAPW1' - INILPW aborted unsuccessfully.

Thanking you
U.P. Verma