[Wien] sphere size bug? lm expansion problem?

John Pask pask1 at llnl.gov
Thu Apr 28 21:01:42 CEST 2005


Dear Wien users and developers,

I have encountered a severe problem with increasing sphere sizes to fill
more of the interstitial (as generally recommended to make calculations
more efficient). I am running the latest version (WIEN2k_05.3). The problem
occurs on multiple platforms (both compaq-alpha and linux intel platforms
I have tried) and so is unlikely a compiler or platform issue.

Specifically, I find the problem in multiple contexts involving heavy and
light atoms in the same cell. A simple 3-atom U/He cell (see input files
below) demonstrates the problem quickly and reproducibly.

(1) When I run with Rmt(U) = 2.3, Rmt(He) = 1.1, with RKmax = 3.5, 4.0,
and 4.5, and Gmax = 20 or 24 there are no problems. All runs well.  
However, when I do *nothing more* than increase Rmt(He) = 1.2 (and run
dstart, clean, and rm *.scf to start fresh), the code crashes as 
follows:

 LAPW0 END
 LAPW1 END
 LAPW2 END
forrtl: severe (64): input conversion error, unit 20, file 
.../test.he.struct

and test.he.error then contains
Error in CORE

So the error indicates a problem reading .struct file when there is no 
such problem: it is exactly the same struct file that ran with no problems 
in the Rmt(He) = 1.1 case, only with 1.1 changed to 1.2 (carefully, of 
course, minding format). The problem is not the .struct file.

Furthermore, as indicated above, the problem is not apparently RKmax
related (associated with the change in smallest-sphere size) since it the
code runs fine for a range of RKmax's with Rmt(He) = 1.1 but crashes for 
all with Rmt(He) = 1.2.

Any ideas as to what is causing this and what to do about it?

(2) Since increasing sphere size requires more of the lattice harmonic
expansion to provide an adequate representation, I tried increasing the
maximum L in the .in2c file (for all atoms and just for He). However, when
I added terms up to L = 8, I got the following error:

LAPW0 - Error. Check file lapw0.error.
 'LAPW0' - lmmax1 for jatom  1 of  125 gt 124                                 

This implies that NCOM is insufficient. But my NCOM is set to 121 (the
default) which is supposed to be sufficient for up to L = 10. (All of my
parameters are default values with the exception of NMATMAX and NUME which
are twice the default values.)

Furthermore, when I decreased the number of terms to include only up to L 
= 7 in the .in2c file, I got yet another error:

 LAPW0 END
ATPAR - Error
 'ATPAR' - more than NGAU gaunts
 'ATPAR' -   NGAU,   L0,   LP,   LL,    M,   MP,   MM                         
 'ATPAR' -   2350,    4,    4,    4,   -1,    3,   -4,                        

This says that NGAU (max number of Gaunt coefficients) is insufficient.  
But, my NGAU is 2350 (the default), which is presumably consistent with at
least LMAX2 = 8 (otherwise, why make NCOM sufficient for LMAX2 = 10?).

Can anyone help to understand the cause of these problems and what to do
about them (specifically, how to determine sufficient non-default
parameters if ultimately required)?

Thanks so much your help,

John

--------------------------------------
John E. Pask
Lawrence Livermore National Laboratory
University of California
P.O. Box 808, L-045
Livermore, CA 94551 USA

>>>>>>>>>>>>>>>>>>>>>>> INPUT FILES <<<<<<<<<<<<<<<<<<<<<<<<<

.struct =====================

TEST
P   LATTICE,NONEQUIV.ATOMS:  3
MODE OF CALC=RELA
  6.257808  6.437500  6.625000 90.000000 90.000000 92.862405
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
U          NPT=  781  R0=0.00000500 RMT=    2.3000   Z: 92.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.24000000 Y=0.50000000 Z=0.51000000
          MULT= 1          ISPLIT= 8
U          NPT=  781  R0=0.00000500 RMT=    2.3000   Z: 92.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.50000000 Y=0.35000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
He         NPT=  781  R0=0.00010000 RMT=    1.2000   Z:  2.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   1      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       1

.in0 ========================

TOT   13     (5...CA-LDA, 13...PBE-GGA, 14...PW2-GGA)
NR2V      (R2V)


.in1c =======================

WFFIL        (WFPRI, SUPWF)
  4.00       12    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  1.28    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    1.44      0.000 CONT 1
 0   -1.54      0.005 STOP 1
 1    0.22      0.010 CONT 1
 1    1.44      0.000 CONT 1
 3    1.44      0.010 CONT 1
 2    1.44      0.010 CONT 1
  1.28    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    1.44      0.000 CONT 1
 0   -1.54      0.005 STOP 1
 1    0.22      0.010 CONT 1
 1    1.44      0.000 CONT 1
 3    1.44      0.010 CONT 1
 2    1.44      0.010 CONT 1
  1.28    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    0.17      0.010 CONT 1
 0    1.44      0.000 CONT 1
K-VECTORS FROM UNIT:4   -6.0       2.1      emin/emax window

.in2c ======================

TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0      30.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
GAUSS    0.005          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 
3 -3 3  4 0  4 1 -4 1  4 2\
 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3  5 4 -5 4  5 
5 -5 5  6 0  6 1 -6 1  6 2\
 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 
3 -3 3  4 0  4 1 -4 1  4 2\
 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3  5 4 -5 4  5 
5 -5 5  6 0  6 1 -6 1  6 2\
 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6
  0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 
3 -3 3  4 0  4 1 -4 1  4 2\
 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3  5 4 -5 4  5 
5 -5 5  6 0  6 1 -6 1  6 2\
 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6
 20.          GMAX
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