Subject: CCL:PBC with G03

From: Matthias Gottschalk <gottschalk.-at-.gfz-potsdam.de>
Date: Mon, 3 May 2004 14:05:46 +0200

Dear CCL,

I try to do the following thermochemistry calculation of Si with G03:

%chk=si.chk
%mem=2048MB
%nproc=2
# freq pbepbe/3-21g/auto pressure=0.9869233

Silicium

0 1
  Si                 0.00000000    0.00000000    0.00000000
  Si                 1.35775250    1.35775250    1.35775250
  Si                 0.00000000    2.71550500    2.71550500
  Si                 4.07325750    1.35775250    4.07325750
  Si                 2.71550500    0.00000000    2.71550500
  Si                 1.35775250    4.07325750    4.07325750
  Si                 2.71550500    2.71550500    0.00000000
  Si                 4.07325750    4.07325750    1.35775250
  Tv                 5.43119460    0.00000000    0.00000000
  Tv                 0.00000000    5.43119460    0.00000000
  Tv                 0.00000000    0.00000000    5.43119460

The runs terminates with:

.
.
.
  Generalized Minimum Residual for N=     512 ITol=    0 MaxL=     512 
KMP=     512
         Iter   Natral Err Est   Error Estimate
  ISDGMR:    0     .5273182E-07     .5273182E-07
  ISDGMR:    1     .5143458E-07     .5143458E-07
  ISDGMR:    2     .4578164E-07     .4578164E-07
  ISDGMR:    3     .2232057E-07     .2232057E-07
  ISDGMR:    4     .4649069E-08     .4649069E-08
  ISDGMR:    5     .1595532E-08     .1595532E-08
  ISDGMR:    6     .1289499E-08     .1289499E-08
  ISDGMR:    7     .1043629E-08     .1043629E-08
  ISDGMR:    8     .7334301E-09     .7334301E-09
  IErr=     0 Err= 7.33E-10 NSaved=     6 NIter=     8 NITot=    15.
           PS=    112.000000000000 PSN=    112.000000000000 RNE=    
112.000000000000 Err= 0.00E+00
  SCF Done:  E(RPBE-PBE) =  -2302.99130262     A.U. after    6 cycles
              Convg  =     .8121E-08             -V/T =  2.0048
              S**2   =    .0000
  Range of M.O.s used for correlation:     1   104
  NBasis=   104 NAE=    56 NBE=    56 NFC=     0 NFV=     0
  NROrb=    104 NOA=    56 NOB=    56 NVA=    48 NVB=    48
  PBC SCF information not saved.
  Error termination via Lnk1e in /Applications/g03/l801.exe at Mon May  
3 13:36:40 2004.
  Job cpu time:  0 days  3 hours 54 minutes  1.0 seconds.
  File lengths (MBytes):  RWF=   1928 Int=      0 D2E=      0 Chk=     
58 Scr=      1

What went wrong? What did I wrong?

Thanks,
Matthias

-- 

PD Dr. Matthias Gottschalk
GeoForschungsZentrum
Projektbereich 4.1
Telegrafenberg
14473 Potsdam
Germany

tel/fax  +49 (0) 331 288-1418/1402