[Wien] question regarding LAPW1

tarun maurya maurya_tarun at rediffmail.com
Tue Nov 20 18:41:22 CET 2007


Resected sir,

I am using WIE2K code to calculate structural and otptical properties  of superconducting ZrN.  I have taken the lattice constant 4.578A˚ for ZrN  with a sodium chloride (B1) structure. 

While calculating the band structure I faced  a  following problem.

What should I do?
    
  
  LAPW1 - Error
0.000u 0.002s 0:00.14 0.0%      0+0k 0+0io 15pf+0w

IRREP END
0.971u 0.378s 0:01.82 73.6%     0+0k 0+0io 10pf+0w

x lapw2 -band -qtl -c -c
forrtl: severe (24): end-of-file during read, unit 5, file /tarun/work/zrn/zrn.in2c
Image              PC        Routine            Line        Source             
lapw2c             0821DAC8  Unknown               Unknown  Unknown
lapw2c             0821C7C0  Unknown               Unknown  Unknown
lapw2c             081EC8E1  Unknown               Unknown  Unknown
lapw2c             081C4600  Unknown               Unknown  Unknown
lapw2c             081C4AD7  Unknown               Unknown  Unknown
lapw2c             081D5FD6  Unknown               Unknown  Unknown
lapw2c             080838F7  Unknown               Unknown  Unknown
lapw2c             0804A98D  Unknown               Unknown  Unknown
libc.so.6          00976E23  Unknown               Unknown  Unknown
lapw2c             0804A8C1  Unknown               Unknown  Unknown
0.001u 0.000s 0:00.31 0.0%      0+0k 0+0io 17pf+0w

 Commandline: x spaghetti -c
Program input is: ""
number of k-points read in case.vector=         560
ERROR in comprel: cannot find com.rel
0.131u 0.096s 0:00.78 28.2%     0+0k 0+0io 21pf+0w


Following errors have been noticed during running of scf.

dstart.error  lapw0.error  lapw2.error  mixer.error
irrep.error   lapw1.error  lcore.error


The input structure file is written below                                                                            
F LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
                                        
MODE OF CALC=RELA 

unit=ang                                                     
  8.651170  8.651170  8.651170 90.000000 90.000000 90.000000                   

ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Zr         NPT=  781  R0=0.00001000 RMT=    2.1500   Z: 40.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
N          NPT=  781  R0=0.00010000 RMT=    1.9500   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
 1 0 0 0.0000000
 0 0-1 0.0000000
 0-1 0 0.0000000
       2
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       3
-1 0 0 0.0000000
 0 0-1 0.0000000
 0-1 0 0.0000000
       4
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
       5
 0 0 1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
       6
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       7
 0 0 1 0.0000000
 1 0 0 0.0000000
 0-1 0 0.0000000
       8
 0 1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
       9
 0 0 1 0.0000000
 0-1 0 0.0000000
-1 0 0 0.0000000
      10
 0 1 0 0.0000000
 0 0-1 0.0000000
 1 0 0 0.0000000
      11
 0 0 1 0.0000000
 0-1 0 0.0000000
 1 0 0 0.0000000
      12
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
      13
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
      14
 0 0-1 0.0000000
-1 0 0 0.0000000
 0-1 0 0.0000000
      15
 0 0-1 0.0000000
 1 0 0 0.0000000
 0-1 0 0.0000000
      16
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
      17
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
      18
 1 0 0 0.0000000
 0 0 1 0.0000000
 0-1 0 0.0000000
      19
-1 0 0 0.0000000
 0 0 1 0.0000000
 0-1 0 0.0000000
      20
 0-1 0 0.0000000
 0 0-1 0.0000000
-1 0 0 0.0000000
      21
 0 0-1 0.0000000
 0-1 0 0.0000000
-1 0 0 0.0000000
      22
 0-1 0 0.0000000
 0 0-1 0.0000000
 1 0 0 0.0000000
      23
 0 0-1 0.0000000
 0-1 0 0.0000000
 1 0 0 0.0000000
      24
 0 0 1 0.0000000
 0 1 0 0.0000000
-1 0 0 0.0000000
      25
 0 1 0 0.0000000
 0 0 1 0.0000000
-1 0 0 0.0000000
      26
 0 0 1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
      27
 0 1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
      28
 1 0 0 0.0000000
 0 0-1 0.0000000
 0 1 0 0.0000000
      29
-1 0 0 0.0000000
 0 0-1 0.0000000
 0 1 0 0.0000000
      30
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
      31
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
      32
 0 0 1 0.0000000
-1 0 0 0.0000000
 0 1 0 0.0000000
      33
 0 0 1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
      34
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
      35
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
      36
 0 0-1 0.0000000
 0 1 0 0.0000000
-1 0 0 0.0000000
      37
 0-1 0 0.0000000
 0 0 1 0.0000000
-1 0 0 0.0000000
      38
 0 0-1 0.0000000
 0 1 0 0.0000000
 1 0 0 0.0000000
      39
 0-1 0 0.0000000
 0 0 1 0.0000000
 1 0 0 0.0000000
      40
 0 0-1 0.0000000
-1 0 0 0.0000000
 0 1 0 0.0000000
      41
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
      42
 0 0-1 0.0000000
 1 0 0 0.0000000
 0 1 0 0.0000000
      43
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
      44
 1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
      45
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      46
-1 0 0 0.0000000
 0 0 1 0.0000000
 0 1 0 0.0000000
      47
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
      48

  
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