[Wien] Problem with SCF restart after crash

[Maxim Rakitin]

Dear WIEN2k users,

After crash of calculation due to power down of cluster something 
happened with some of my calculations. For example, I performed 
spin-polarized Fe96H calculation, there were about 20 iterations of the 
SCF-cycle, but after restarting the machine and then the calculation, it 
failed with error in lapw1.

Here is PBS output file:
---------------------------------
 >   stop error
start: time /home/max/wien2k/lapw2cpara -up -c uplapw2.def
running LAPW2 in parallel mode
machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 
node-08-02 node-08-02 node-08-02
Setting up case Fe96Ht for parallel execution
of LAPW2

calculating QTL's from parallel vectors
  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.753072234251915
   0.753072241932260        767.999999999680        768.999999999679
458.864u 32.550s 8:16.09 99.0%  0+0k 0+0io 16pf+0w
start: time /home/max/wien2k/lapw2cpara -dn -c dnlapw2.def
running LAPW2 in parallel mode
machines: node-08-02 node-08-02 node-08-02 node-08-02 node-08-02 
node-08-02 node-08-02 node-08-02
Setting up case Fe96Ht for parallel execution
of LAPW2

Here is PBS error file:
---------------------------------
LAPW0 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
done.
cat: No match.
  LAPW2 END
forrtl: severe (24): end-of-file during read, unit 30, file 
/panfs/panasas/home/max/calc/Fe96H/Fe96Ht/Fe96Ht.energydn_1
Image              PC                Routine            Line        Source
lapw2c             00000000008BB06A  Unknown               Unknown  Unknown
lapw2c             00000000008BA26A  Unknown               Unknown  Unknown
lapw2c             0000000000876082  Unknown               Unknown  Unknown
lapw2c             000000000083D9B5  Unknown               Unknown  Unknown
lapw2c             000000000083D2A2  Unknown               Unknown  Unknown
lapw2c             0000000000856668  Unknown               Unknown  Unknown
lapw2c             0000000000490F41  fermi_                     43  
fermi_tmp_.F
lapw2c             0000000000514E5C  MAIN__                    258  
lapw2_tmp_.F
lapw2c             00000000004092A2  Unknown               Unknown  Unknown
libc.so.6          00002B6C22956154  Unknown               Unknown  Unknown
lapw2c             00000000004091E9  Unknown               Unknown  Unknown

I tried to find information about it in the UG and FAQ, but couldn't 
find anything. I suppose some files, necessary for WIEN2k, are 
incomplete, but I don't know which ones exactly. What should I check 
first to restart the calculation correctly? Maybe specific options 
should be used in runsp_lapw? I started SCF by the following command: 
runsp_lapw -p -NI -ec 0.0001 -cc 0.001 -i 200.

Could anybody help me please? Thanks in advance.

-- 
Best regards,
    Maxim Rakitin
    Postgraduate student
    South Ural State University,
    76 Lenin av., Chelyabinsk, Russia, 454080
    Email: rms85 at mail.ru
    Web: http://www.susu.ac.ru