[Pw_forum] ld1.x bug in 4.0 CVS3

[Axel Kohlmeyer]

On Tue, 15 Apr 2008, Chao Cao wrote:

CC> -----BEGIN PGP SIGNED MESSAGE-----
CC> Hash: SHA1
CC> 
CC> When I try to do AE calculation for Fe, it fails. Reproducible with both
CC> intel and pgf compilers.

...but not with the intel compilers on my machine.

(platform: x86_64, intel 10.1.015, mkl 10.0.1.014)

perhaps you don't have the latest patchlevel or are overoptimizing.
PGI compilers are notorious for miscompilations and with the
intel compilers you always have to update to the latest patchlevel...

cheers,
   axel.



CC> 
CC> 
CC> INPUT File:
CC> 
CC>  &input
CC>     title='Fe'
CC>     prefix='ld1',
CC>       zed=26,
CC>     config='[Ar] 3d7.0 4s1.0 4p0.0'
CC>     iswitch=1,
CC>     dft='PBE'
CC>  /
CC> 
CC> 
CC> OUTPUT:
CC> 
CC>      --------------------------- All-electron run
CC> - ----------------------------
CC> 
CC>      Fe
CC> 
CC>      scalar relativistic calculation
CC> 
CC>      atomic number is 26.00
CC>      dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
CC>      mesh =1983 r(mesh) =  99.27596 xmin = -8.00 dx = 0.00800
CC>      1 Ry =  13.60569193 eV, c = 137.03599966
CC> 
CC>      n l     nl                  e(Ry)          e(Ha)          e(eV)
CC>      1 0     1S 1( 2.00)      -513.4596      -256.7298     -6985.9733
CC>      2 0     2S 1( 2.00)       -58.9316       -29.4658      -801.8052
CC>      2 1     2P 1( 6.00)       -50.1027       -25.0514      -681.6822
CC>      3 0     3S 1( 2.00)        -5.7136        -2.8568       -77.7370
CC>      3 1     3P 1( 6.00)        -3.2678        -1.6339       -44.4603
CC>      3 2     3D 1( 7.00)        -0.0007        -0.0003        -0.0091
CC>      4 0     4S 1( 1.00)        -0.1838        -0.0919        -2.5006
CC>      4 1     4P 1( 0.00)        -0.0162        -0.0081        -0.2201
CC> 
CC>      eps = NaN      iter =  3
CC> 
CC>      Etot = NaN            Ry, NaN            Ha, NaN            eV
CC> 
CC>      Ekin = NaN            Ry, NaN            Ha, NaN            eV
CC>      Encl = NaN            Ry, NaN            Ha, NaN            eV
CC>      Eh   = NaN            Ry, NaN            Ha, NaN            eV
CC>      Exc  = NaN            Ry, NaN            Ha, NaN            eV
CC>      Evxt = NaN            Ry, NaN            Ha, NaN            eV
CC> 
CC> 
CC>      normalization and overlap integrals
CC> 
CC>      s(1S/1S) =  1.000000  <r> =   0.0585  <r2> =    0.0046  r(max) =
CC> 0.0382
CC>      s(1S/2S) = -0.003174
CC>      s(1S/3S) = -0.001140
CC>      s(1S/4S) = -0.000207
CC>      s(2S/2S) =  1.000000  <r> =   0.2666  <r2> =    0.0839  r(max) =
CC> 0.2218
CC>      s(2S/3S) = -0.000652
CC>      s(2S/4S) = -0.000116
CC>      s(2P/2P) =  1.000000  <r> =   0.2350  <r2> =    0.0679  r(max) =
CC> 0.1801
CC>      s(2P/3P) = -0.000509
CC>      s(2P/4P) = -0.000043
CC>      s(3S/3S) =  1.000000  <r> =   0.8281  <r2> =    0.7954  r(max) =
CC> 0.7074
CC>      s(3S/4S) = -0.000065
CC>      s(3P/3P) =  1.000000  <r> =   0.8908  <r2> =    0.9457  r(max) =
CC> 0.7246
CC>      s(3P/4P) = -0.000025
CC>      s(3D/3D) = NaN        <r> = NaN       <r2> = NaN        r(max) =
CC> 99.2760
CC>      s(4S/4S) =  1.000000  <r> =   3.8362  <r2> =   17.4827  r(max) =
CC> 2.9621
CC>      s(4P/4P) =  1.000000  <r> =   7.6899  <r2> =   78.5634  r(max) =
CC> 5.0224
CC> 
CC>      ------------------------ End of All-electron run
CC> - ------------------------
CC> 
CC> - --
CC> Chao Cao
CC> 
CC> Quantum Theory Project and Department of Physics
CC> University of Florida, Gainesville, FL 32611
CC> U.S.A.
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.