[Wien] problem with SPAGHETTI

[katrusiat]

Dear Dr. Blaha,

Thanks for answering!

I will try x lapw1 -c -band, it will take some time. I am only wandering why x lapw1c -band is not a good choice.

The eigenvalues lists are ok. The case.output1_* do not look ok, but they too seem to be cut at the end like:

       ********************************************************

 NVEC2 too small.          25         -25   3.48482196426312
   3.05670523153738
 Matrix size        13999
 Time for al,bl:    1.29000000000087
 nlo         997
 Time for los:    19.8900000000031
 Time for LOOP 260:         2466.77000000000
     HNS: Loop 140:      0.1 Loop 90:      0.4 matrix update:     15.3loop 30:     0.0(wall time)
        1000  Eigenvalues computed
 Seclr4(Cholesky complete (CPU)) :             918.880     3980.806 Mflops
 Seclr4(Transform to eig.problem (CPU)) :     2734.360     4013.242 Mflops
 Seclr4(Compute eigenvalues (CPU)) :          8136.700     1798.214 Mflops
 Seclr4(Backtransform (CPU)) :                 167.330     1171.171 Mflops
       TIME HAMILT (CPU)  =  2488.0, HNS =  1302.3, DIAG = 11960.9

     K=   0.01724   0.00000   0.00000
      MATRIX SIZE13999  WEIGHT= 1.00  PGR:
     EIGENVALUES ARE:
     -6.6025254   -6.6024794   -6.6024610   -6.6024316   -6.6020797
     -6.6020404   -6.6019836   -6.6019380   -6.6019040   -6.6018471
     -6.6018031   -6.6017642   -6.6017390   -6.6017036   -6.6016403
     -6.6016001   -6.5911194   -6.5910823   -6.5910553   -6.5909545
     -6.5908527   -6.5907548   -6.5906808   -6.5906041   -6.5746481
     -6.5742373   -6.5719077   -6.5690439   -6.5657785   -6.5628050
     -6.5627753   -6.5610205   -6.5559183   -6.5556711   -6.5554220
     -6.5546469   -6.5545580   -6.5514129   -6.5512526   -6.5455203

     -6.5454331   -6.5412339   -6.5401636   -6.5399373   -6.5366359
     -6.5178022   -6.5151775   -6.5074289   -4.9987553   -4.9984120
     -4.9978648   -4.9977797   -4.9977128   -4.9976294   -4.9976040
     -4.9975722   -4.9975004   -4.9974661                           <============== end of .output1_1


with no error message.

The Fermi energy was inserted into .insp. And it looks like that unit -5 is .insp since in spaghetti.def there is no "-5" file:
5, 'slab.insp',         'old',    'formatted',0
6, 'slab.outputsp',     'unknown','formatted',0
9, 'slab.qtl',          'unknown','formatted',0
10,'slab.spaghetti_ene','unknown','formatted',0
11,'slab.spaghetti_ps', 'unknown','formatted',0
20,'slab.struct',       'old',    'formatted',0
30,'slab.irrep',          'unknown','formatted',0
40,'slab.bands.agr',       'unknown','formatted',0
7, 'slab.output1',  'old','formatted',0

I also must say that, strangely enough, both x lapw1 -band and x lapw1c -p -band can initiate the eigenvalue calculation.

Regards,
Kateryna Foyevtsova




-- 
Жизнь без спама на Яндекс.Почте http://mail.yandex.ru/nospam