[Pw_forum] ld1.x bug in 4.0 CVS3

[Chao Cao]

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When I try to do AE calculation for Fe, it fails. Reproducible with both
intel and pgf compilers.


INPUT File:

 &input
    title='Fe'
    prefix='ld1',
      zed=26,
    config='[Ar] 3d7.0 4s1.0 4p0.0'
    iswitch=1,
    dft='PBE'
 /


OUTPUT:

     --------------------------- All-electron run
- ----------------------------

     Fe

     scalar relativistic calculation

     atomic number is 26.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1983 r(mesh) =  99.27596 xmin = -8.00 dx = 0.00800
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l     nl                  e(Ry)          e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -513.4596      -256.7298     -6985.9733
     2 0     2S 1( 2.00)       -58.9316       -29.4658      -801.8052
     2 1     2P 1( 6.00)       -50.1027       -25.0514      -681.6822
     3 0     3S 1( 2.00)        -5.7136        -2.8568       -77.7370
     3 1     3P 1( 6.00)        -3.2678        -1.6339       -44.4603
     3 2     3D 1( 7.00)        -0.0007        -0.0003        -0.0091
     4 0     4S 1( 1.00)        -0.1838        -0.0919        -2.5006
     4 1     4P 1( 0.00)        -0.0162        -0.0081        -0.2201

     eps = NaN      iter =  3

     Etot = NaN            Ry, NaN            Ha, NaN            eV

     Ekin = NaN            Ry, NaN            Ha, NaN            eV
     Encl = NaN            Ry, NaN            Ha, NaN            eV
     Eh   = NaN            Ry, NaN            Ha, NaN            eV
     Exc  = NaN            Ry, NaN            Ha, NaN            eV
     Evxt = NaN            Ry, NaN            Ha, NaN            eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0585  <r2> =    0.0046  r(max) =
0.0382
     s(1S/2S) = -0.003174
     s(1S/3S) = -0.001140
     s(1S/4S) = -0.000207
     s(2S/2S) =  1.000000  <r> =   0.2666  <r2> =    0.0839  r(max) =
0.2218
     s(2S/3S) = -0.000652
     s(2S/4S) = -0.000116
     s(2P/2P) =  1.000000  <r> =   0.2350  <r2> =    0.0679  r(max) =
0.1801
     s(2P/3P) = -0.000509
     s(2P/4P) = -0.000043
     s(3S/3S) =  1.000000  <r> =   0.8281  <r2> =    0.7954  r(max) =
0.7074
     s(3S/4S) = -0.000065
     s(3P/3P) =  1.000000  <r> =   0.8908  <r2> =    0.9457  r(max) =
0.7246
     s(3P/4P) = -0.000025
     s(3D/3D) = NaN        <r> = NaN       <r2> = NaN        r(max) =
99.2760
     s(4S/4S) =  1.000000  <r> =   3.8362  <r2> =   17.4827  r(max) =
2.9621
     s(4P/4P) =  1.000000  <r> =   7.6899  <r2> =   78.5634  r(max) =
5.0224

     ------------------------ End of All-electron run
- ------------------------

- --
Chao Cao

Quantum Theory Project and Department of Physics
University of Florida, Gainesville, FL 32611
U.S.A.
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