[Wien] (no subject)

[mammano_f]

Dear wien users,
I am a new user of wien and I am running WIEN2k_06.4 (Release 24/8/2006) on linux system with pgi fortran compiler.
I try to perform total energy calculations on alloys but I have found some problems.

The case.struc file is:
B2 bcc
P   LATTICE,NONEQUIV.ATOMS:  2
MODE OF CALC=RELA unit=bohr
  5.500000  5.500000  5.500000 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Cu         NPT=  781  R0=0.00005000 RMT=    2.3815   Z: 29.0
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
Zn         NPT=  781  R0=0.00005000 RMT=    2.3815   Z: 30.0
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
....
....

case.in0 file is:
TOT    5    (5...CA-LDA, 13...PBE-GGA, 38...WC-GGA)
NR2V      IFFT      (R2V)
  24  24  24    2.00    min IFFT-parameters, enhancement factor

case.in1 file is:
WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2    0.30      0.010 CONT 1
 0    0.30      0.000 CONT 1
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2    0.30      0.010 CONT 1
 0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -8.0       2.0      emin/emax window

case.in2 file is:
TOT             (TOT,FOR,QTL,EFG,FERMI)
      -8.0      23.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  4 0  4 4  6 0  6 4
  0 0  4 0  4 4  6 0  6 4
 12.          GMAX
NOFILE        FILE/NOFILE  write recprlist

In case.scf I always find this kind of warning message in all iterations:

QTL-B value eq.   4.08  in Band of energy   0.64102   ATOM=    2   L=  2
WARN : You should change the E-parameter in case.in1 or use -in1new switch


In order to solve the problem I have changed the energy parameter in case.in1
to 0.7 for atom 2 and L=2 but message persists also when I change this setting for all atom and L value.

Is this warning so important?This eigenvalue is above the Fermi
level:
Band of energy   0.64102  and FER: 0.47654
It should not produce bad potentials and total energy.What do you think about?


I have an other problem, when I increase k-point (i.e. from 5000 (165 reduced by symmetry) to 10000 (286 reduced by symmetry) ) run_lapw stops in first iteration with segmentation fault in lapw2.
The dayfile gives:
    start       (Fri Dec 15 17:57:45 CET 2006) with lapw0 (40/20 to go)

    cycle 1     (Fri Dec 15 17:57:45 CET 2006)  (40/20 to go)

>   lapw0       (17:57:45) 1.428u 0.021s 0:01.44 100.0% 0+0k 0+0io 0pf+0w
>   lapw1       (17:57:46) 12.009u 0.968s 0:13.03 99.4% 0+0k 0+0io 0pf+0w
>   lapw2       (17:57:59) Segmentation fault
6.169u 0.245s 0:06.51 98.3%     0+0k 0+0io 0pf+0w
error: command   /usr/local/WIEN2k_6/lapw2 lapw2.def   failed
>   stop error

And in some other computer STDOUT file gives:
 LAPW0 END
 LAPW1 END
0: DEALLOCATE: memory at 0x89a71e0 not allocated

I try to increase principal dimension paramer:
NMATMAX from 5000 to 10000
NUME from 1000 to 4000
but it does not work anyway.

Can somebody help me?
Thank you in advance,
Francesco Mammano.




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