About the PBE0 optimization! Why cannot it continue? Is there any error in the input file?

Clicked A Few Times

11:39:29 PM PST - Mon, Nov 7th 2016

echo
restart Pd26
charge -1
title Pd26
geometry
Pd 0.0000000 0.0000000 -2.3898578
Pd -2.3559749 1.3484216 -2.2197693
Pd -2.3559749 -1.3484216 -2.2197693
Pd 0.0102201 -2.7145449 -2.2197693
Pd 2.3457548 -1.3661234 -2.2197693
Pd 2.3457548 1.3661234 -2.2197693
Pd 0.0102201 2.7145449 -2.2197693
Pd -1.5538225 0.0000000 0.0000000
Pd -1.6177914 -2.8020968 0.0000000
Pd 0.7769112 -1.3456498 0.0000000
Pd 0.7769112 1.3456498 0.0000000
Pd -1.6177914 2.8020968 0.0000000
Pd -3.8963130 1.3540399 0.0000000
Pd -3.8963130 -1.3540399 0.0000000
Pd 3.1207894 -2.6972861 0.0000000
Pd 3.1207894 2.6972861 0.0000000
Pd 3.2355827 0.0000000 0.0000000
Pd 0.7755236 -4.0513260 0.0000000
Pd 0.7755236 4.0513260 0.0000000
Pd 0.0000000 0.0000000 2.3898578
Pd -2.3559749 1.3484216 2.2197693
Pd -2.3559749 -1.3484216 2.2197693
Pd 0.0102201 -2.7145449 2.2197693
Pd 2.3457548 -1.3661234 2.2197693
Pd 2.3457548 1.3661234 2.2197693
Pd 0.0102201 2.7145449 2.2197693
end

BASIS "ao basis" PRINT
Pd S

   208.1230000              0.0007270             -0.0001890              0.0008000        

    22.8525000             -0.0409280              0.0098180             -0.0417810        

    14.2986000              0.1922850             -0.0528760              0.1593620        

     5.4880100             -0.6501040              0.2035110             -0.5231230        

     1.3253200              0.8565530             -0.3639350              1.4917730        

     0.5989570              0.4438760             -0.2582190             -0.7916960        

     0.1209830              0.0178500              0.5704320             -1.5172540

Pd S

     0.0434590              1.0000000

Pd P

    14.0509000              0.0379970             -0.0093130             -0.0186030        

     7.1390600             -0.2040770              0.0546710              0.1098650        

     1.8300700              0.5137680             -0.1661610             -0.3664000        

     0.8583350              0.4942400             -0.1858420             -0.3473160        

     0.3772750              0.1402910              0.0731610              0.4820340        

     0.1256960              0.0051570              0.5861720              0.7096400

Pd P

     0.0426590              1.0000000

Pd D

    19.2539000              0.0066240             -0.0078390        

    10.5848000             -0.0184110              0.0218380        

     2.4561900              0.2633960             -0.3691550        

     1.0352900              0.4524480             -0.4309590        

     0.4020080              0.3758330              0.3749650

Pd D

     0.1370570              1.0000000

Pd F

     1.1484000              1.0000000

END

ECP
Pd nelec 28
Pd ul
2 1.0000000 0.0000000
Pd S
2 12.79882500 240.26278900
2 5.80052800 34.72996100
Pd P
2 11.87469700 56.74692900
2 11.47433500 113.44441700
2 5.51599900 9.34563900
2 5.24804300 18.34544700
Pd D
2 8.50221200 28.59555400
2 7.98332400 43.45392100
2 3.10762800 1.85228600
2 2.47673400 1.40676500
Pd F
2 9.67957100 -10.98725500
2 9.69134900 -14.62619000
END

dft
odft
grid xfine
convergence energy 1e-8
xc PBE0
mult 2
end

task dft optimize

##########

This input file end like this

Symmetry analysis of molecular orbitals - initial beta

  ------------------------------------------------------

!! scf_movecs_sym_adapt:    6 vectors were symmetry contaminated

 Symmetry fudging

 Numbering of irreducible representations: 



    1 a1'         2 a1"         3 a2'         4 a2"         5 e'      

    6 e"      



 Orbital symmetries:



    1 a1'         2 e'          3 e'          4 a2"         5 a1'     

    6 a1'         7 a2"         8 e'          9 e'         10 e"      

   11 e"         12 e'         13 e'         14 e"         15 e"      

   16 a2'        17 a1"        18 a1'        19 e'         20 e'      

   21 e'         22 e'         23 a1'        24 a2'        25 e'      

   26 e'         27 a2"        28 e"         29 e"         30 e'      

   31 e'         32 a2'        33 a1'        34 e'         35 e'      

   36 e"         37 e"         38 e'         39 e'         40 a1'     

   41 a2"        42 a2"        43 a1'        44 e"         45 e"      

   46 e'         47 e'         48 a2"        49 a1'        50 e"      

   51 e"         52 e'         53 e'         54 a2'        55 e"      

   56 e"         57 e'         58 e'         59 a1"        60 a2"     

   61 e"         62 e"         63 e'         64 e'         65 a1'     

   66 e"         67 e"         68 e'         69 e'         70 a2'     

   71 a1"        72 e'         73 e'         74 e"         75 e"      

   76 a2'        77 a1"        78 e'         79 e'         80 a2'     

   81 a2"        82 e"         83 e"         84 a1'        85 e'      

   86 e'         87 a1'        88 e'         89 e'         90 e'      

   91 e'         92 a2'        93 a1'        94 a2"        95 e'      

   96 e'         97 e"         98 e"         99 e"        100 e"      

  101 a1"       102 e'        103 e'        104 a2'       105 a1'     

  106 a1'       107 a2"       108 a1'       109 e'        110 e'      

  111 e"        112 e"        113 e'        114 e'        115 a2"     

  116 e'        117 e'        118 e"        119 e"        120 e'      

  121 e'        122 a1'       123 a1"       124 e"        125 e"      

  126 a2'       127 e'        128 e'        129 a1'       130 a2"     

  131 a1'       132 e'        133 e'        134 e"        135 e"      

  136 a1'       137 e'        138 e'        139 a2"       140 e"      

  141 e"        142 e'        143 e'        144 e"        145 e"      

  146 a1"       147 a2"       148 a2"       149 a1'       150 a2"     

  151 e'        152 e'        153 e"        154 e"        155 a1'     

  156 e'        157 e'        158 e'        159 e'        160 a2'     

  161 e"        162 e"        163 e"        164 e"        165 e'      

  166 e'        167 e"        168 e"        169 a1'       170 a1'     

  171 e"        172 e"        173 e'        174 e'        175 e'      

  176 e'        177 a1"       178 e'        179 e'        180 a2"     

  181 e"        182 e"        183 a2'       184 e'        185 e'      

  186 a2'       187 a1"       188 e"        189 e"        190 e'      

  191 e'        192 a2"       193 e"        194 e"        195 a1'     

  196 a2'       197 e'        198 e'        199 e'        200 e'      

  201 a2"       202 a2'       203 e'        204 e'        205 a1"     

  206 e"        207 e"        208 a2'       209 e'        210 e'      

  211 e'        212 e'        213 a1'       214 a2"       215 e"      

  216 e"        217 e"        218 e"        219 e"        220 e"      

  221 a2'       222 a1"       223 a1'       224 e'        225 e'      

  226 a1"       227 e"        228 e"        229 e"        230 e"      

  231 e'        232 e'        233 a1"       234 a2'       235 a1'     

  236 e'        237 e'        238 a2"       239 a1'       240 e"      

  241 e"        242 e'        243 e'        244 a1'       245 e'      



  Time after variat. SCF:     14.9

  Time prior to 1st pass:     15.0

Integral file          = ./Pd26.aoints.00

Record size in doubles =  65536        No. of integs per rec  =  32766

Max. records in memory =      0        Max. records in file   =  78045

No. of bits per label  =     16        No. of bits per value  =     64

#quartets = 1.026D+08 #integrals = 1.268D+10 #direct =  0.0% #cached =100.0%

File balance: exchanges= 36 moved= 19613 time= 527.2

Grid_pts file          = ./Pd26.gridpts.00

Record size in doubles =  12289        No. of grid_pts per rec  =   3070

Max. records in memory =     35        Max. recs in file   =    406101

!! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated

 Symmetry fudging

!! scf_movecs_sym_adapt:    2 vectors were symmetry contaminated

 Symmetry fudging

Warning: spatial symmetry breaking: alpha =  2.92D-04

Warning: spatial symmetry breaking:  beta =  2.94D-04

          Memory utilization after 1st SCF pass: 

          Heap Space remaining (MW):       12.63            12630692

         Stack Space remaining (MW):       13.10            13096732

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d= 0,ls=0.0,diis     1  -3314.4892199417 -1.67D+04  1.06D+01  3.33D+00  1218.2

                                                    1.06D+01  3.31D+00

Warning: spatial symmetry breaking: alpha =  2.30D-04

Warning: spatial symmetry breaking:  beta =  2.32D-04

d= 0,ls=0.5,diis     2  -3311.5652864119  2.92D+00  2.38D+00  7.40D+00  1551.9

                                                    2.38D+00  7.37D+00

Warning: spatial symmetry breaking: alpha =  2.22D-04

Warning: spatial symmetry breaking:  beta =  2.24D-04

d= 0,ls=0.5,diis     3  -3313.4703326942 -1.91D+00  8.55D-01  1.23D+00  1639.0

                                                    8.59D-01  1.22D+00

Warning: spatial symmetry breaking: alpha =  2.18D-04

Warning: spatial symmetry breaking:  beta =  2.19D-04

d= 0,ls=0.5,diis     4  -3313.7841825794 -3.14D-01  4.76D-01  7.87D-01  1728.1

                                                    4.79D-01  7.82D-01

Forum Regular

7:45:09 AM PST - Tue, Nov 8th 2016
Try turning off symmetry for the wave function. Add sym off adapt off to your dft input block

Forum Vet

12:41:23 PM PST - Tue, Nov 8th 2016

I would use the following input

echo
start Pd26
memory stack 1200 mb heap 200 mb global 600 mb noverify
charge -1
title Pd26
geometry
Pd    0.0000000    0.0000000   -2.3898578 
Pd   -2.3559749    1.3484216   -2.2197693 
Pd   -2.3559749   -1.3484216   -2.2197693 
Pd    0.0102201   -2.7145449   -2.2197693 
Pd    2.3457548   -1.3661234   -2.2197693 
Pd    2.3457548    1.3661234   -2.2197693 
Pd    0.0102201    2.7145449   -2.2197693 
Pd   -1.5538225    0.0000000    0.0000000 
Pd   -1.6177914   -2.8020968    0.0000000 
Pd    0.7769112   -1.3456498    0.0000000 
Pd    0.7769112    1.3456498    0.0000000 
Pd   -1.6177914    2.8020968    0.0000000 
Pd   -3.8963130    1.3540399    0.0000000 
Pd   -3.8963130   -1.3540399    0.0000000 
Pd    3.1207894   -2.6972861    0.0000000 
Pd    3.1207894    2.6972861    0.0000000 
Pd    3.2355827    0.0000000    0.0000000 
Pd    0.7755236   -4.0513260    0.0000000 
Pd    0.7755236    4.0513260    0.0000000 
Pd    0.0000000    0.0000000    2.3898578 
Pd   -2.3559749    1.3484216    2.2197693 
Pd   -2.3559749   -1.3484216    2.2197693 
Pd    0.0102201   -2.7145449    2.2197693 
Pd    2.3457548   -1.3661234    2.2197693 
Pd    2.3457548    1.3661234    2.2197693 
Pd    0.0102201    2.7145449    2.2197693 
end

BASIS "ao basis" spherical PRINT
Pd    S
    208.1230000              0.0007270             -0.0001890              0.0008000        
     22.8525000             -0.0409280              0.0098180             -0.0417810        
     14.2986000              0.1922850             -0.0528760              0.1593620        
      5.4880100             -0.6501040              0.2035110             -0.5231230        
      1.3253200              0.8565530             -0.3639350              1.4917730        
      0.5989570              0.4438760             -0.2582190             -0.7916960        
      0.1209830              0.0178500              0.5704320             -1.5172540        
Pd    S
      0.0434590              1.0000000        
Pd    P
     14.0509000              0.0379970             -0.0093130             -0.0186030        
      7.1390600             -0.2040770              0.0546710              0.1098650        
      1.8300700              0.5137680             -0.1661610             -0.3664000        
      0.8583350              0.4942400             -0.1858420             -0.3473160        
      0.3772750              0.1402910              0.0731610              0.4820340        
      0.1256960              0.0051570              0.5861720              0.7096400        
Pd    P
      0.0426590              1.0000000        
Pd    D
     19.2539000              0.0066240             -0.0078390        
     10.5848000             -0.0184110              0.0218380        
      2.4561900              0.2633960             -0.3691550        
      1.0352900              0.4524480             -0.4309590        
      0.4020080              0.3758330              0.3749650        
Pd    D
      0.1370570              1.0000000        
Pd    F
      1.1484000              1.0000000        
END

ECP
Pd nelec 28
Pd ul
2      1.0000000              0.0000000        
Pd S
2     12.79882500           240.26278900       
2      5.80052800            34.72996100       
Pd P
2     11.87469700            56.74692900       
2     11.47433500           113.44441700       
2      5.51599900             9.34563900       
2      5.24804300            18.34544700       
Pd D
2      8.50221200            28.59555400       
2      7.98332400            43.45392100       
2      3.10762800             1.85228600       
2      2.47673400             1.40676500       
Pd F
2      9.67957100           -10.98725500       
2      9.69134900           -14.62619000       
END


dft
 direct
 odft
#grid xfine
 xc PBE0
 mult 2
 smear
 convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
end

set quickguess t
task dft optimize

Clicked A Few Times

4:49:41 PM PST - Tue, Nov 8th 2016
3ks. I will try it ASAP. Quote:Sean Nov 8th 6:45 am Try turning off symmetry for the wave function. Add sym off adapt off to your dft input block

Clicked A Few Times

4:50:42 PM PST - Tue, Nov 8th 2016

3ks very much. I will test it ASAP.

Quote:Edoapra Nov 8th 11:41 am

I would use the following input

echo
start Pd26
memory stack 1200 mb heap 200 mb global 600 mb noverify
charge -1
title Pd26
geometry
Pd    0.0000000    0.0000000   -2.3898578 
Pd   -2.3559749    1.3484216   -2.2197693 
Pd   -2.3559749   -1.3484216   -2.2197693 
Pd    0.0102201   -2.7145449   -2.2197693 
Pd    2.3457548   -1.3661234   -2.2197693 
Pd    2.3457548    1.3661234   -2.2197693 
Pd    0.0102201    2.7145449   -2.2197693 
Pd   -1.5538225    0.0000000    0.0000000 
Pd   -1.6177914   -2.8020968    0.0000000 
Pd    0.7769112   -1.3456498    0.0000000 
Pd    0.7769112    1.3456498    0.0000000 
Pd   -1.6177914    2.8020968    0.0000000 
Pd   -3.8963130    1.3540399    0.0000000 
Pd   -3.8963130   -1.3540399    0.0000000 
Pd    3.1207894   -2.6972861    0.0000000 
Pd    3.1207894    2.6972861    0.0000000 
Pd    3.2355827    0.0000000    0.0000000 
Pd    0.7755236   -4.0513260    0.0000000 
Pd    0.7755236    4.0513260    0.0000000 
Pd    0.0000000    0.0000000    2.3898578 
Pd   -2.3559749    1.3484216    2.2197693 
Pd   -2.3559749   -1.3484216    2.2197693 
Pd    0.0102201   -2.7145449    2.2197693 
Pd    2.3457548   -1.3661234    2.2197693 
Pd    2.3457548    1.3661234    2.2197693 
Pd    0.0102201    2.7145449    2.2197693 
end

BASIS "ao basis" spherical PRINT
Pd    S
    208.1230000              0.0007270             -0.0001890              0.0008000        
     22.8525000             -0.0409280              0.0098180             -0.0417810        
     14.2986000              0.1922850             -0.0528760              0.1593620        
      5.4880100             -0.6501040              0.2035110             -0.5231230        
      1.3253200              0.8565530             -0.3639350              1.4917730        
      0.5989570              0.4438760             -0.2582190             -0.7916960        
      0.1209830              0.0178500              0.5704320             -1.5172540        
Pd    S
      0.0434590              1.0000000        
Pd    P
     14.0509000              0.0379970             -0.0093130             -0.0186030        
      7.1390600             -0.2040770              0.0546710              0.1098650        
      1.8300700              0.5137680             -0.1661610             -0.3664000        
      0.8583350              0.4942400             -0.1858420             -0.3473160        
      0.3772750              0.1402910              0.0731610              0.4820340        
      0.1256960              0.0051570              0.5861720              0.7096400        
Pd    P
      0.0426590              1.0000000        
Pd    D
     19.2539000              0.0066240             -0.0078390        
     10.5848000             -0.0184110              0.0218380        
      2.4561900              0.2633960             -0.3691550        
      1.0352900              0.4524480             -0.4309590        
      0.4020080              0.3758330              0.3749650        
Pd    D
      0.1370570              1.0000000        
Pd    F
      1.1484000              1.0000000        
END

ECP
Pd nelec 28
Pd ul
2      1.0000000              0.0000000        
Pd S
2     12.79882500           240.26278900       
2      5.80052800            34.72996100       
Pd P
2     11.87469700            56.74692900       
2     11.47433500           113.44441700       
2      5.51599900             9.34563900       
2      5.24804300            18.34544700       
Pd D
2      8.50221200            28.59555400       
2      7.98332400            43.45392100       
2      3.10762800             1.85228600       
2      2.47673400             1.40676500       
Pd F
2      9.67957100           -10.98725500       
2      9.69134900           -14.62619000       
END


dft
 direct
 odft
#grid xfine
 xc PBE0
 mult 2
 smear
 convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
end

set quickguess t
task dft optimize

Clicked A Few Times

4:04:04 AM PST - Fri, Nov 11th 2016

The calculation failed! From small basis to bigger�?increase the Iter? Disable NR or LEVEl?

With this input, the calculation still cannot converge.
And the

 General Information

           -------------------

         SCF calculation type: DFT

         Wavefunction type:  spin polarized.

         No. of atoms     :    26

         No. of electrons :   469

          Alpha electrons :   235

           Beta electrons :   234

         Charge           :    -1

         Spin multiplicity:     2

         Use of symmetry is: off; symmetry adaption is: off

         Maximum number of iterations:  30

         This is a Direct SCF calculation.

         AO basis - number of functions:  1144

                    number of shells:   312

         Convergence on energy requested: 5.00D-06

         Convergence on density requested: 1.00D-05

         Convergence on gradient requested: 5.00D-04



             XC Information

             --------------

                        PBE0 Method XC Functional

                    Hartree-Fock (Exact) Exchange  0.250          

         PerdewBurkeErnzerhof Exchange Functional  0.750          

           Perdew 1991 LDA Correlation Functional  1.000 local    

          PerdewBurkeErnz. Correlation Functional  1.000 non-local



            Grid Information

            ----------------

         Grid used for XC integration:  medium    

         Radial quadrature: Mura-Knowles        

         Angular quadrature: Lebedev. 

         Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.

         ---              ---------- --------- --------- ---------

         Pd                  1.40      123          20.0       590

         Grid pruning is: on 

         Number of quadrature shells:  3198

         Spatial weights used:  Erf1



         Convergence Information

         -----------------------

         Convergence aids based upon iterative change in 

         total energy or number of iterations. 

         Levelshifting, if invoked, occurs when the 

         HOMO/LUMO gap drops below (HL_TOL): 1.00D-02

         DIIS, if invoked, will attempt to extrapolate 

         using up to (NFOCK): 10 stored Fock matrices.

                   Damping(45%)  Levelshifting(0.5)       DIIS

                 --------------- ------------------- ---------------

         dE  on:    0.10+100         ASAP                start   

         dE off:    0.10D-03        30 iters            30 iters

         Smearing applied: 0.10D-02 (hartree)



     Screening Tolerance Information

     -------------------------------

         Density screening/tol_rho: 1.00D-10

         AO Gaussian exp screening on grid/accAOfunc:  12

         CD Gaussian exp screening on grid/accCDfunc:  20

         XC Gaussian exp screening on grid/accXCfunc:  20

         Schwarz screening/accCoul: 1.00D-08



WARNING : Found     2 linear dependencies 

S eigenvalue threshold:     1.00000E-05

Smallest S eigenvalue :     7.82575E-06

Largest  S eigenvalue :     7.82584E-06

!! The overlap matrix has   2 vectors deemed linearly dependent with

   eigenvalues:

7.83D-06 7.83D-06

Loading old vectors from job with title :

Pd26

  Time after variat. SCF:     20.4

sigma= .10D-02 eFermi=  0.00000 T*S= -1.33E-03 nel(1)=  235.00 nel(2)=  234.00

  Time prior to 1st pass:     21.4

Grid_pts file          = /home/Else/Nwchem/Pd26.gridpts.00

Record size in doubles =  12289        No. of grid_pts per rec  =   3070

Max. records in memory =     44        Max. recs in file   =    469895

sigma= .10D-02 eFermi= -0.08851 T*S= -6.83E-04 nel(1)=  235.40 nel(2)=  233.60

          Memory utilization after 1st SCF pass: 

          Heap Space remaining (MW):       12.52            12520096

         Stack Space remaining (MW):       26.20            26201604

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d=45,ls=0.0,diis     1  -3314.7794668305 -1.67D+04  6.34D-03  7.14D-02  6272.6

                                                    6.80D-03  7.85D-02

Grid integrated density:     468.999995063300

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09599 T*S= -8.97E-04 nel(1)=  234.79 nel(2)=  234.21

d=45,ls=0.0,diis     2  -3311.2061628053  3.57D+00  3.73D-03  7.23D+00 12445.9

                                                    4.22D-03  7.27D+00

Grid integrated density:     468.999995413709

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09413 T*S= -4.70E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     3  -3314.0465104009 -2.84D+00  2.25D-03  1.76D+00 18534.1

                                                    2.62D-03  1.80D+00

Grid integrated density:     468.999995614652

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09156 T*S= -3.05E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     4  -3314.8891373908 -8.43D-01  1.14D-03  4.53D-01 24709.6

                                                    1.16D-03  4.57D-01

Grid integrated density:     468.999995701027

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09135 T*S= -2.96E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     5  -3315.0788637613 -1.90D-01  7.72D-04  2.39D-01 30898.0

                                                    5.31D-04  2.33D-01

Grid integrated density:     468.999995737090

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09117 T*S= -1.14E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     6  -3315.1384882936 -5.96D-02  3.60D-04  1.98D-01 37133.9

                                                    2.38D-04  1.91D-01

Grid integrated density:     468.999995753172

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09138 T*S= -1.07E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     7  -3315.1606293553 -2.21D-02  1.10D-04  1.91D-01 43369.0

                                                    1.19D-04  1.85D-01

Grid integrated density:     468.999995760006

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09079 T*S= -5.53E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     8  -3315.1689176635 -8.29D-03  2.36D-04  1.90D-01 49621.2

                                                    1.94D-04  1.84D-01

Grid integrated density:     468.999995759697

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09262 T*S= -1.81E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     9  -3315.1714747116 -2.56D-03  4.19D-04  1.96D-01 55720.5

                                                    2.78D-04  1.90D-01

Grid integrated density:     468.999995764542

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09256 T*S= -2.84E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    10  -3315.1762217964 -4.75D-03  6.57D-04  1.90D-01 61815.5

                                                    2.41D-04  1.84D-01

Grid integrated density:     468.999995769012

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.03753 T*S=  0.00E+00 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    11  -3315.1786492606 -2.43D-03  5.04D-03  1.90D-01 68007.9

                                                    5.47D-03  1.83D-01

sigma= .10D-02 eFermi= -0.05638 T*S= -1.90E-13 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    12  -3315.0448469378  1.34D-01  2.36D-03  2.29D-01 74175.6

                                                    2.46D-03  2.24D-01

sigma= .10D-02 eFermi= -0.06537 T*S=  0.00E+00 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    13  -3315.0610699993 -1.62D-02  1.41D-03  2.76D-01 80427.9

                                                    1.52D-03  2.77D-01

sigma= .10D-02 eFermi= -0.07038 T*S= -6.96E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    14  -3315.1969932261 -1.36D-01  2.64D-03  4.86D-02 86675.6

                                                    2.52D-03  4.78D-02

Grid integrated density:     468.999995731170

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07260 T*S= -3.16E-04 nel(1)=  234.05 nel(2)=  234.95

d=45,ls=0.0,diis    15  -3315.2096610132 -1.27D-02  9.40D-04  2.22D-02 92925.9

                                                    1.08D-03  2.18D-02

Grid integrated density:     468.999995741249

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07240 T*S= -5.29E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    16  -3315.2324696963 -2.28D-02  8.71D-04  8.01D-03 99178.2

                                                    5.84D-04  8.05D-03

Grid integrated density:     468.999995787582

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06791 T*S= -9.91E-11 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    17  -3315.2411622526 -8.69D-03  6.74D-04  1.32D-02105275.1

                                                    5.82D-04  1.37D-02

Grid integrated density:     468.999995756285

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07048 T*S= -3.14E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    18  -3315.2392043561  1.96D-03  3.49D-04  3.16D-02111377.1

                                                    2.97D-04  3.15D-02

Grid integrated density:     468.999995759568

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06589 T*S= -9.91E-15 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    19  -3315.2532937849 -1.41D-02  2.30D-03  7.56D-03117617.4

                                                    2.35D-03  7.39D-03

sigma= .10D-02 eFermi= -0.07255 T*S= -2.31E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    20  -3315.2434289601  9.86D-03  1.32D-03  2.53D-03123803.3

                                                    1.31D-03  2.53D-03

Grid integrated density:     468.999995761068

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07359 T*S= -2.16E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    21  -3315.2481544452 -4.73D-03  6.23D-04  1.62D-03130059.8

                                                    5.90D-04  1.57D-03

Grid integrated density:     468.999995771967

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07327 T*S= -6.78E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    22  -3315.2540897782 -5.94D-03  9.02D-04  1.57D-03136175.1

                                                    2.94D-04  1.43D-03

Grid integrated density:     468.999995774382

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07320 T*S= -2.93E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    23  -3315.2572491664 -3.16D-03  5.62D-04  3.99D-03142360.0

                                                    1.39D-04  3.61D-03

Grid integrated density:     468.999995772819

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07258 T*S= -3.02E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    24  -3315.2595050146 -2.26D-03  4.51D-04  6.18D-03148609.2

                                                    8.94D-05  5.72D-03

Grid integrated density:     468.999995774142

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07249 T*S= -4.97E-09 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    25  -3315.2605083734 -1.00D-03  1.55D-04  4.35D-03154706.0

                                                    6.68D-05  4.00D-03

Grid integrated density:     468.999995776343

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07221 T*S= -2.46E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    26  -3315.2612793729 -7.71D-04  2.18D-04  3.92D-03160814.5

                                                    9.75D-05  3.55D-03

Grid integrated density:     468.999995770667

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07186 T*S= -1.05E-11 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    27  -3315.2619016340 -6.22D-04  2.90D-04  4.35D-03166998.6

                                                    8.67D-05  3.79D-03

Grid integrated density:     468.999995761283

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07128 T*S= -2.42E-14 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    28  -3315.2625075821 -6.06D-04  2.02D-03  4.82D-03173236.0

                                                    1.90D-03  4.16D-03

sigma= .10D-02 eFermi= -0.07185 T*S= -6.48E-05 nel(1)=  234.02 nel(2)=  234.98

d=45,ls=0.0,diis    29  -3315.2513125068  1.12D-02  1.16D-03  5.75D-03179409.2

                                                    1.04D-03  5.74D-03

Grid integrated density:     468.999995757674

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06935 T*S= -8.02E-09 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    30  -3315.2537958440 -2.48D-03  1.23D-03  4.52D-03185579.9

                                                    5.25D-04  4.25D-03



     Calculation failed to converge

.
.
.

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

  104: task dft optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section:

MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

                                                                               

                                                                               

                                                                               

                  

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

                                                                               

                                                                               

                                                                               

                  

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

     ------------------------------

Quote:Edoapra Nov 8th 11:41 am

I would use the following input

echo
start Pd26
memory stack 1200 mb heap 200 mb global 600 mb noverify
charge -1
title Pd26
geometry
Pd    0.0000000    0.0000000   -2.3898578 
Pd   -2.3559749    1.3484216   -2.2197693 
Pd   -2.3559749   -1.3484216   -2.2197693 
Pd    0.0102201   -2.7145449   -2.2197693 
Pd    2.3457548   -1.3661234   -2.2197693 
Pd    2.3457548    1.3661234   -2.2197693 
Pd    0.0102201    2.7145449   -2.2197693 
Pd   -1.5538225    0.0000000    0.0000000 
Pd   -1.6177914   -2.8020968    0.0000000 
Pd    0.7769112   -1.3456498    0.0000000 
Pd    0.7769112    1.3456498    0.0000000 
Pd   -1.6177914    2.8020968    0.0000000 
Pd   -3.8963130    1.3540399    0.0000000 
Pd   -3.8963130   -1.3540399    0.0000000 
Pd    3.1207894   -2.6972861    0.0000000 
Pd    3.1207894    2.6972861    0.0000000 
Pd    3.2355827    0.0000000    0.0000000 
Pd    0.7755236   -4.0513260    0.0000000 
Pd    0.7755236    4.0513260    0.0000000 
Pd    0.0000000    0.0000000    2.3898578 
Pd   -2.3559749    1.3484216    2.2197693 
Pd   -2.3559749   -1.3484216    2.2197693 
Pd    0.0102201   -2.7145449    2.2197693 
Pd    2.3457548   -1.3661234    2.2197693 
Pd    2.3457548    1.3661234    2.2197693 
Pd    0.0102201    2.7145449    2.2197693 
end

BASIS "ao basis" spherical PRINT
Pd    S
    208.1230000              0.0007270             -0.0001890              0.0008000        
     22.8525000             -0.0409280              0.0098180             -0.0417810        
     14.2986000              0.1922850             -0.0528760              0.1593620        
      5.4880100             -0.6501040              0.2035110             -0.5231230        
      1.3253200              0.8565530             -0.3639350              1.4917730        
      0.5989570              0.4438760             -0.2582190             -0.7916960        
      0.1209830              0.0178500              0.5704320             -1.5172540        
Pd    S
      0.0434590              1.0000000        
Pd    P
     14.0509000              0.0379970             -0.0093130             -0.0186030        
      7.1390600             -0.2040770              0.0546710              0.1098650        
      1.8300700              0.5137680             -0.1661610             -0.3664000        
      0.8583350              0.4942400             -0.1858420             -0.3473160        
      0.3772750              0.1402910              0.0731610              0.4820340        
      0.1256960              0.0051570              0.5861720              0.7096400        
Pd    P
      0.0426590              1.0000000        
Pd    D
     19.2539000              0.0066240             -0.0078390        
     10.5848000             -0.0184110              0.0218380        
      2.4561900              0.2633960             -0.3691550        
      1.0352900              0.4524480             -0.4309590        
      0.4020080              0.3758330              0.3749650        
Pd    D
      0.1370570              1.0000000        
Pd    F
      1.1484000              1.0000000        
END

ECP
Pd nelec 28
Pd ul
2      1.0000000              0.0000000        
Pd S
2     12.79882500           240.26278900       
2      5.80052800            34.72996100       
Pd P
2     11.87469700            56.74692900       
2     11.47433500           113.44441700       
2      5.51599900             9.34563900       
2      5.24804300            18.34544700       
Pd D
2      8.50221200            28.59555400       
2      7.98332400            43.45392100       
2      3.10762800             1.85228600       
2      2.47673400             1.40676500       
Pd F
2      9.67957100           -10.98725500       
2      9.69134900           -14.62619000       
END


dft
 direct
 odft
#grid xfine
 xc PBE0
 mult 2
 smear
 convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
end

set quickguess t
task dft optimize

Clicked A Few Times

4:04:13 AM PST - Fri, Nov 11th 2016

The calculation failed! From small basis to bigger�?increase the Iter? Disable NR or LEVEl?

With this input, the calculation still cannot converge.
And the

 General Information

           -------------------

         SCF calculation type: DFT

         Wavefunction type:  spin polarized.

         No. of atoms     :    26

         No. of electrons :   469

          Alpha electrons :   235

           Beta electrons :   234

         Charge           :    -1

         Spin multiplicity:     2

         Use of symmetry is: off; symmetry adaption is: off

         Maximum number of iterations:  30

         This is a Direct SCF calculation.

         AO basis - number of functions:  1144

                    number of shells:   312

         Convergence on energy requested: 5.00D-06

         Convergence on density requested: 1.00D-05

         Convergence on gradient requested: 5.00D-04



             XC Information

             --------------

                        PBE0 Method XC Functional

                    Hartree-Fock (Exact) Exchange  0.250          

         PerdewBurkeErnzerhof Exchange Functional  0.750          

           Perdew 1991 LDA Correlation Functional  1.000 local    

          PerdewBurkeErnz. Correlation Functional  1.000 non-local



            Grid Information

            ----------------

         Grid used for XC integration:  medium    

         Radial quadrature: Mura-Knowles        

         Angular quadrature: Lebedev. 

         Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.

         ---              ---------- --------- --------- ---------

         Pd                  1.40      123          20.0       590

         Grid pruning is: on 

         Number of quadrature shells:  3198

         Spatial weights used:  Erf1



         Convergence Information

         -----------------------

         Convergence aids based upon iterative change in 

         total energy or number of iterations. 

         Levelshifting, if invoked, occurs when the 

         HOMO/LUMO gap drops below (HL_TOL): 1.00D-02

         DIIS, if invoked, will attempt to extrapolate 

         using up to (NFOCK): 10 stored Fock matrices.

                   Damping(45%)  Levelshifting(0.5)       DIIS

                 --------------- ------------------- ---------------

         dE  on:    0.10+100         ASAP                start   

         dE off:    0.10D-03        30 iters            30 iters

         Smearing applied: 0.10D-02 (hartree)



     Screening Tolerance Information

     -------------------------------

         Density screening/tol_rho: 1.00D-10

         AO Gaussian exp screening on grid/accAOfunc:  12

         CD Gaussian exp screening on grid/accCDfunc:  20

         XC Gaussian exp screening on grid/accXCfunc:  20

         Schwarz screening/accCoul: 1.00D-08



WARNING : Found     2 linear dependencies 

S eigenvalue threshold:     1.00000E-05

Smallest S eigenvalue :     7.82575E-06

Largest  S eigenvalue :     7.82584E-06

!! The overlap matrix has   2 vectors deemed linearly dependent with

   eigenvalues:

7.83D-06 7.83D-06

Loading old vectors from job with title :

Pd26

  Time after variat. SCF:     20.4

sigma= .10D-02 eFermi=  0.00000 T*S= -1.33E-03 nel(1)=  235.00 nel(2)=  234.00

  Time prior to 1st pass:     21.4

Grid_pts file          = /home/Else/Nwchem/Pd26.gridpts.00

Record size in doubles =  12289        No. of grid_pts per rec  =   3070

Max. records in memory =     44        Max. recs in file   =    469895

sigma= .10D-02 eFermi= -0.08851 T*S= -6.83E-04 nel(1)=  235.40 nel(2)=  233.60

          Memory utilization after 1st SCF pass: 

          Heap Space remaining (MW):       12.52            12520096

         Stack Space remaining (MW):       26.20            26201604

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d=45,ls=0.0,diis     1  -3314.7794668305 -1.67D+04  6.34D-03  7.14D-02  6272.6

                                                    6.80D-03  7.85D-02

Grid integrated density:     468.999995063300

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09599 T*S= -8.97E-04 nel(1)=  234.79 nel(2)=  234.21

d=45,ls=0.0,diis     2  -3311.2061628053  3.57D+00  3.73D-03  7.23D+00 12445.9

                                                    4.22D-03  7.27D+00

Grid integrated density:     468.999995413709

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09413 T*S= -4.70E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     3  -3314.0465104009 -2.84D+00  2.25D-03  1.76D+00 18534.1

                                                    2.62D-03  1.80D+00

Grid integrated density:     468.999995614652

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09156 T*S= -3.05E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     4  -3314.8891373908 -8.43D-01  1.14D-03  4.53D-01 24709.6

                                                    1.16D-03  4.57D-01

Grid integrated density:     468.999995701027

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09135 T*S= -2.96E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     5  -3315.0788637613 -1.90D-01  7.72D-04  2.39D-01 30898.0

                                                    5.31D-04  2.33D-01

Grid integrated density:     468.999995737090

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09117 T*S= -1.14E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     6  -3315.1384882936 -5.96D-02  3.60D-04  1.98D-01 37133.9

                                                    2.38D-04  1.91D-01

Grid integrated density:     468.999995753172

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09138 T*S= -1.07E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     7  -3315.1606293553 -2.21D-02  1.10D-04  1.91D-01 43369.0

                                                    1.19D-04  1.85D-01

Grid integrated density:     468.999995760006

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09079 T*S= -5.53E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     8  -3315.1689176635 -8.29D-03  2.36D-04  1.90D-01 49621.2

                                                    1.94D-04  1.84D-01

Grid integrated density:     468.999995759697

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09262 T*S= -1.81E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     9  -3315.1714747116 -2.56D-03  4.19D-04  1.96D-01 55720.5

                                                    2.78D-04  1.90D-01

Grid integrated density:     468.999995764542

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09256 T*S= -2.84E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    10  -3315.1762217964 -4.75D-03  6.57D-04  1.90D-01 61815.5

                                                    2.41D-04  1.84D-01

Grid integrated density:     468.999995769012

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.03753 T*S=  0.00E+00 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    11  -3315.1786492606 -2.43D-03  5.04D-03  1.90D-01 68007.9

                                                    5.47D-03  1.83D-01

sigma= .10D-02 eFermi= -0.05638 T*S= -1.90E-13 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    12  -3315.0448469378  1.34D-01  2.36D-03  2.29D-01 74175.6

                                                    2.46D-03  2.24D-01

sigma= .10D-02 eFermi= -0.06537 T*S=  0.00E+00 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    13  -3315.0610699993 -1.62D-02  1.41D-03  2.76D-01 80427.9

                                                    1.52D-03  2.77D-01

sigma= .10D-02 eFermi= -0.07038 T*S= -6.96E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    14  -3315.1969932261 -1.36D-01  2.64D-03  4.86D-02 86675.6

                                                    2.52D-03  4.78D-02

Grid integrated density:     468.999995731170

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07260 T*S= -3.16E-04 nel(1)=  234.05 nel(2)=  234.95

d=45,ls=0.0,diis    15  -3315.2096610132 -1.27D-02  9.40D-04  2.22D-02 92925.9

                                                    1.08D-03  2.18D-02

Grid integrated density:     468.999995741249

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07240 T*S= -5.29E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    16  -3315.2324696963 -2.28D-02  8.71D-04  8.01D-03 99178.2

                                                    5.84D-04  8.05D-03

Grid integrated density:     468.999995787582

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06791 T*S= -9.91E-11 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    17  -3315.2411622526 -8.69D-03  6.74D-04  1.32D-02105275.1

                                                    5.82D-04  1.37D-02

Grid integrated density:     468.999995756285

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07048 T*S= -3.14E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    18  -3315.2392043561  1.96D-03  3.49D-04  3.16D-02111377.1

                                                    2.97D-04  3.15D-02

Grid integrated density:     468.999995759568

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06589 T*S= -9.91E-15 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    19  -3315.2532937849 -1.41D-02  2.30D-03  7.56D-03117617.4

                                                    2.35D-03  7.39D-03

sigma= .10D-02 eFermi= -0.07255 T*S= -2.31E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    20  -3315.2434289601  9.86D-03  1.32D-03  2.53D-03123803.3

                                                    1.31D-03  2.53D-03

Grid integrated density:     468.999995761068

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07359 T*S= -2.16E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    21  -3315.2481544452 -4.73D-03  6.23D-04  1.62D-03130059.8

                                                    5.90D-04  1.57D-03

Grid integrated density:     468.999995771967

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07327 T*S= -6.78E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    22  -3315.2540897782 -5.94D-03  9.02D-04  1.57D-03136175.1

                                                    2.94D-04  1.43D-03

Grid integrated density:     468.999995774382

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07320 T*S= -2.93E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    23  -3315.2572491664 -3.16D-03  5.62D-04  3.99D-03142360.0

                                                    1.39D-04  3.61D-03

Grid integrated density:     468.999995772819

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07258 T*S= -3.02E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    24  -3315.2595050146 -2.26D-03  4.51D-04  6.18D-03148609.2

                                                    8.94D-05  5.72D-03

Grid integrated density:     468.999995774142

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07249 T*S= -4.97E-09 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    25  -3315.2605083734 -1.00D-03  1.55D-04  4.35D-03154706.0

                                                    6.68D-05  4.00D-03

Grid integrated density:     468.999995776343

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07221 T*S= -2.46E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    26  -3315.2612793729 -7.71D-04  2.18D-04  3.92D-03160814.5

                                                    9.75D-05  3.55D-03

Grid integrated density:     468.999995770667

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07186 T*S= -1.05E-11 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    27  -3315.2619016340 -6.22D-04  2.90D-04  4.35D-03166998.6

                                                    8.67D-05  3.79D-03

Grid integrated density:     468.999995761283

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07128 T*S= -2.42E-14 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    28  -3315.2625075821 -6.06D-04  2.02D-03  4.82D-03173236.0

                                                    1.90D-03  4.16D-03

sigma= .10D-02 eFermi= -0.07185 T*S= -6.48E-05 nel(1)=  234.02 nel(2)=  234.98

d=45,ls=0.0,diis    29  -3315.2513125068  1.12D-02  1.16D-03  5.75D-03179409.2

                                                    1.04D-03  5.74D-03

Grid integrated density:     468.999995757674

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06935 T*S= -8.02E-09 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    30  -3315.2537958440 -2.48D-03  1.23D-03  4.52D-03185579.9

                                                    5.25D-04  4.25D-03



     Calculation failed to converge

.
.
.

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

  104: task dft optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section:

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

                                                                               

                                                                               

                                                                               

                  

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

                                                                               

                                                                               

                                                                               

                  

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

     ------------------------------

Quote:Edoapra Nov 8th 11:41 am

I would use the following input

echo
start Pd26
memory stack 1200 mb heap 200 mb global 600 mb noverify
charge -1
title Pd26
geometry
Pd    0.0000000    0.0000000   -2.3898578 
Pd   -2.3559749    1.3484216   -2.2197693 
Pd   -2.3559749   -1.3484216   -2.2197693 
Pd    0.0102201   -2.7145449   -2.2197693 
Pd    2.3457548   -1.3661234   -2.2197693 
Pd    2.3457548    1.3661234   -2.2197693 
Pd    0.0102201    2.7145449   -2.2197693 
Pd   -1.5538225    0.0000000    0.0000000 
Pd   -1.6177914   -2.8020968    0.0000000 
Pd    0.7769112   -1.3456498    0.0000000 
Pd    0.7769112    1.3456498    0.0000000 
Pd   -1.6177914    2.8020968    0.0000000 
Pd   -3.8963130    1.3540399    0.0000000 
Pd   -3.8963130   -1.3540399    0.0000000 
Pd    3.1207894   -2.6972861    0.0000000 
Pd    3.1207894    2.6972861    0.0000000 
Pd    3.2355827    0.0000000    0.0000000 
Pd    0.7755236   -4.0513260    0.0000000 
Pd    0.7755236    4.0513260    0.0000000 
Pd    0.0000000    0.0000000    2.3898578 
Pd   -2.3559749    1.3484216    2.2197693 
Pd   -2.3559749   -1.3484216    2.2197693 
Pd    0.0102201   -2.7145449    2.2197693 
Pd    2.3457548   -1.3661234    2.2197693 
Pd    2.3457548    1.3661234    2.2197693 
Pd    0.0102201    2.7145449    2.2197693 
end

BASIS "ao basis" spherical PRINT
Pd    S
    208.1230000              0.0007270             -0.0001890              0.0008000        
     22.8525000             -0.0409280              0.0098180             -0.0417810        
     14.2986000              0.1922850             -0.0528760              0.1593620        
      5.4880100             -0.6501040              0.2035110             -0.5231230        
      1.3253200              0.8565530             -0.3639350              1.4917730        
      0.5989570              0.4438760             -0.2582190             -0.7916960        
      0.1209830              0.0178500              0.5704320             -1.5172540        
Pd    S
      0.0434590              1.0000000        
Pd    P
     14.0509000              0.0379970             -0.0093130             -0.0186030        
      7.1390600             -0.2040770              0.0546710              0.1098650        
      1.8300700              0.5137680             -0.1661610             -0.3664000        
      0.8583350              0.4942400             -0.1858420             -0.3473160        
      0.3772750              0.1402910              0.0731610              0.4820340        
      0.1256960              0.0051570              0.5861720              0.7096400        
Pd    P
      0.0426590              1.0000000        
Pd    D
     19.2539000              0.0066240             -0.0078390        
     10.5848000             -0.0184110              0.0218380        
      2.4561900              0.2633960             -0.3691550        
      1.0352900              0.4524480             -0.4309590        
      0.4020080              0.3758330              0.3749650        
Pd    D
      0.1370570              1.0000000        
Pd    F
      1.1484000              1.0000000        
END

ECP
Pd nelec 28
Pd ul
2      1.0000000              0.0000000        
Pd S
2     12.79882500           240.26278900       
2      5.80052800            34.72996100       
Pd P
2     11.87469700            56.74692900       
2     11.47433500           113.44441700       
2      5.51599900             9.34563900       
2      5.24804300            18.34544700       
Pd D
2      8.50221200            28.59555400       
2      7.98332400            43.45392100       
2      3.10762800             1.85228600       
2      2.47673400             1.40676500       
Pd F
2      9.67957100           -10.98725500       
2      9.69134900           -14.62619000       
END


dft
 direct
 odft
#grid xfine
 xc PBE0
 mult 2
 smear
 convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
end

set quickguess t
task dft optimize

Clicked A Few Times

4:04:15 AM PST - Fri, Nov 11th 2016

The calculation failed! From small basis to bigger�?increase the Iter? Disable NR or LEVEl?

With this input, the calculation still cannot converge.
And the

 General Information

           -------------------

         SCF calculation type: DFT

         Wavefunction type:  spin polarized.

         No. of atoms     :    26

         No. of electrons :   469

          Alpha electrons :   235

           Beta electrons :   234

         Charge           :    -1

         Spin multiplicity:     2

         Use of symmetry is: off; symmetry adaption is: off

         Maximum number of iterations:  30

         This is a Direct SCF calculation.

         AO basis - number of functions:  1144

                    number of shells:   312

         Convergence on energy requested: 5.00D-06

         Convergence on density requested: 1.00D-05

         Convergence on gradient requested: 5.00D-04



             XC Information

             --------------

                        PBE0 Method XC Functional

                    Hartree-Fock (Exact) Exchange  0.250          

         PerdewBurkeErnzerhof Exchange Functional  0.750          

           Perdew 1991 LDA Correlation Functional  1.000 local    

          PerdewBurkeErnz. Correlation Functional  1.000 non-local



            Grid Information

            ----------------

         Grid used for XC integration:  medium    

         Radial quadrature: Mura-Knowles        

         Angular quadrature: Lebedev. 

         Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.

         ---              ---------- --------- --------- ---------

         Pd                  1.40      123          20.0       590

         Grid pruning is: on 

         Number of quadrature shells:  3198

         Spatial weights used:  Erf1



         Convergence Information

         -----------------------

         Convergence aids based upon iterative change in 

         total energy or number of iterations. 

         Levelshifting, if invoked, occurs when the 

         HOMO/LUMO gap drops below (HL_TOL): 1.00D-02

         DIIS, if invoked, will attempt to extrapolate 

         using up to (NFOCK): 10 stored Fock matrices.

                   Damping(45%)  Levelshifting(0.5)       DIIS

                 --------------- ------------------- ---------------

         dE  on:    0.10+100         ASAP                start   

         dE off:    0.10D-03        30 iters            30 iters

         Smearing applied: 0.10D-02 (hartree)



     Screening Tolerance Information

     -------------------------------

         Density screening/tol_rho: 1.00D-10

         AO Gaussian exp screening on grid/accAOfunc:  12

         CD Gaussian exp screening on grid/accCDfunc:  20

         XC Gaussian exp screening on grid/accXCfunc:  20

         Schwarz screening/accCoul: 1.00D-08



WARNING : Found     2 linear dependencies 

S eigenvalue threshold:     1.00000E-05

Smallest S eigenvalue :     7.82575E-06

Largest  S eigenvalue :     7.82584E-06

!! The overlap matrix has   2 vectors deemed linearly dependent with

   eigenvalues:

7.83D-06 7.83D-06

Loading old vectors from job with title :

Pd26

  Time after variat. SCF:     20.4

sigma= .10D-02 eFermi=  0.00000 T*S= -1.33E-03 nel(1)=  235.00 nel(2)=  234.00

  Time prior to 1st pass:     21.4

Grid_pts file          = /home/Else/Nwchem/Pd26.gridpts.00

Record size in doubles =  12289        No. of grid_pts per rec  =   3070

Max. records in memory =     44        Max. recs in file   =    469895

sigma= .10D-02 eFermi= -0.08851 T*S= -6.83E-04 nel(1)=  235.40 nel(2)=  233.60

          Memory utilization after 1st SCF pass: 

          Heap Space remaining (MW):       12.52            12520096

         Stack Space remaining (MW):       26.20            26201604

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d=45,ls=0.0,diis     1  -3314.7794668305 -1.67D+04  6.34D-03  7.14D-02  6272.6

                                                    6.80D-03  7.85D-02

Grid integrated density:     468.999995063300

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09599 T*S= -8.97E-04 nel(1)=  234.79 nel(2)=  234.21

d=45,ls=0.0,diis     2  -3311.2061628053  3.57D+00  3.73D-03  7.23D+00 12445.9

                                                    4.22D-03  7.27D+00

Grid integrated density:     468.999995413709

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09413 T*S= -4.70E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     3  -3314.0465104009 -2.84D+00  2.25D-03  1.76D+00 18534.1

                                                    2.62D-03  1.80D+00

Grid integrated density:     468.999995614652

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09156 T*S= -3.05E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     4  -3314.8891373908 -8.43D-01  1.14D-03  4.53D-01 24709.6

                                                    1.16D-03  4.57D-01

Grid integrated density:     468.999995701027

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09135 T*S= -2.96E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     5  -3315.0788637613 -1.90D-01  7.72D-04  2.39D-01 30898.0

                                                    5.31D-04  2.33D-01

Grid integrated density:     468.999995737090

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09117 T*S= -1.14E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     6  -3315.1384882936 -5.96D-02  3.60D-04  1.98D-01 37133.9

                                                    2.38D-04  1.91D-01

Grid integrated density:     468.999995753172

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09138 T*S= -1.07E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     7  -3315.1606293553 -2.21D-02  1.10D-04  1.91D-01 43369.0

                                                    1.19D-04  1.85D-01

Grid integrated density:     468.999995760006

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09079 T*S= -5.53E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     8  -3315.1689176635 -8.29D-03  2.36D-04  1.90D-01 49621.2

                                                    1.94D-04  1.84D-01

Grid integrated density:     468.999995759697

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09262 T*S= -1.81E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     9  -3315.1714747116 -2.56D-03  4.19D-04  1.96D-01 55720.5

                                                    2.78D-04  1.90D-01

Grid integrated density:     468.999995764542

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09256 T*S= -2.84E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    10  -3315.1762217964 -4.75D-03  6.57D-04  1.90D-01 61815.5

                                                    2.41D-04  1.84D-01

Grid integrated density:     468.999995769012

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.03753 T*S=  0.00E+00 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    11  -3315.1786492606 -2.43D-03  5.04D-03  1.90D-01 68007.9

                                                    5.47D-03  1.83D-01

sigma= .10D-02 eFermi= -0.05638 T*S= -1.90E-13 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    12  -3315.0448469378  1.34D-01  2.36D-03  2.29D-01 74175.6

                                                    2.46D-03  2.24D-01

sigma= .10D-02 eFermi= -0.06537 T*S=  0.00E+00 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    13  -3315.0610699993 -1.62D-02  1.41D-03  2.76D-01 80427.9

                                                    1.52D-03  2.77D-01

sigma= .10D-02 eFermi= -0.07038 T*S= -6.96E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    14  -3315.1969932261 -1.36D-01  2.64D-03  4.86D-02 86675.6

                                                    2.52D-03  4.78D-02

Grid integrated density:     468.999995731170

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07260 T*S= -3.16E-04 nel(1)=  234.05 nel(2)=  234.95

d=45,ls=0.0,diis    15  -3315.2096610132 -1.27D-02  9.40D-04  2.22D-02 92925.9

                                                    1.08D-03  2.18D-02

Grid integrated density:     468.999995741249

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07240 T*S= -5.29E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    16  -3315.2324696963 -2.28D-02  8.71D-04  8.01D-03 99178.2

                                                    5.84D-04  8.05D-03

Grid integrated density:     468.999995787582

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06791 T*S= -9.91E-11 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    17  -3315.2411622526 -8.69D-03  6.74D-04  1.32D-02105275.1

                                                    5.82D-04  1.37D-02

Grid integrated density:     468.999995756285

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07048 T*S= -3.14E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    18  -3315.2392043561  1.96D-03  3.49D-04  3.16D-02111377.1

                                                    2.97D-04  3.15D-02

Grid integrated density:     468.999995759568

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06589 T*S= -9.91E-15 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    19  -3315.2532937849 -1.41D-02  2.30D-03  7.56D-03117617.4

                                                    2.35D-03  7.39D-03

sigma= .10D-02 eFermi= -0.07255 T*S= -2.31E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    20  -3315.2434289601  9.86D-03  1.32D-03  2.53D-03123803.3

                                                    1.31D-03  2.53D-03

Grid integrated density:     468.999995761068

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07359 T*S= -2.16E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    21  -3315.2481544452 -4.73D-03  6.23D-04  1.62D-03130059.8

                                                    5.90D-04  1.57D-03

Grid integrated density:     468.999995771967

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07327 T*S= -6.78E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    22  -3315.2540897782 -5.94D-03  9.02D-04  1.57D-03136175.1

                                                    2.94D-04  1.43D-03

Grid integrated density:     468.999995774382

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07320 T*S= -2.93E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    23  -3315.2572491664 -3.16D-03  5.62D-04  3.99D-03142360.0

                                                    1.39D-04  3.61D-03

Grid integrated density:     468.999995772819

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07258 T*S= -3.02E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    24  -3315.2595050146 -2.26D-03  4.51D-04  6.18D-03148609.2

                                                    8.94D-05  5.72D-03

Grid integrated density:     468.999995774142

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07249 T*S= -4.97E-09 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    25  -3315.2605083734 -1.00D-03  1.55D-04  4.35D-03154706.0

                                                    6.68D-05  4.00D-03

Grid integrated density:     468.999995776343

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07221 T*S= -2.46E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    26  -3315.2612793729 -7.71D-04  2.18D-04  3.92D-03160814.5

                                                    9.75D-05  3.55D-03

Grid integrated density:     468.999995770667

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07186 T*S= -1.05E-11 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    27  -3315.2619016340 -6.22D-04  2.90D-04  4.35D-03166998.6

                                                    8.67D-05  3.79D-03

Grid integrated density:     468.999995761283

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07128 T*S= -2.42E-14 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    28  -3315.2625075821 -6.06D-04  2.02D-03  4.82D-03173236.0

                                                    1.90D-03  4.16D-03

sigma= .10D-02 eFermi= -0.07185 T*S= -6.48E-05 nel(1)=  234.02 nel(2)=  234.98

d=45,ls=0.0,diis    29  -3315.2513125068  1.12D-02  1.16D-03  5.75D-03179409.2

                                                    1.04D-03  5.74D-03

Grid integrated density:     468.999995757674

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06935 T*S= -8.02E-09 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    30  -3315.2537958440 -2.48D-03  1.23D-03  4.52D-03185579.9

                                                    5.25D-04  4.25D-03



     Calculation failed to converge

.
.
.

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

  104: task dft optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section:

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

                                                                               

                                                                               

                                                                               

                  

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

                                                                               

                                                                               

                                                                               

                  

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

     ------------------------------

Quote:Edoapra Nov 8th 11:41 am

I would use the following input

echo
start Pd26
memory stack 1200 mb heap 200 mb global 600 mb noverify
charge -1
title Pd26
geometry
Pd    0.0000000    0.0000000   -2.3898578 
Pd   -2.3559749    1.3484216   -2.2197693 
Pd   -2.3559749   -1.3484216   -2.2197693 
Pd    0.0102201   -2.7145449   -2.2197693 
Pd    2.3457548   -1.3661234   -2.2197693 
Pd    2.3457548    1.3661234   -2.2197693 
Pd    0.0102201    2.7145449   -2.2197693 
Pd   -1.5538225    0.0000000    0.0000000 
Pd   -1.6177914   -2.8020968    0.0000000 
Pd    0.7769112   -1.3456498    0.0000000 
Pd    0.7769112    1.3456498    0.0000000 
Pd   -1.6177914    2.8020968    0.0000000 
Pd   -3.8963130    1.3540399    0.0000000 
Pd   -3.8963130   -1.3540399    0.0000000 
Pd    3.1207894   -2.6972861    0.0000000 
Pd    3.1207894    2.6972861    0.0000000 
Pd    3.2355827    0.0000000    0.0000000 
Pd    0.7755236   -4.0513260    0.0000000 
Pd    0.7755236    4.0513260    0.0000000 
Pd    0.0000000    0.0000000    2.3898578 
Pd   -2.3559749    1.3484216    2.2197693 
Pd   -2.3559749   -1.3484216    2.2197693 
Pd    0.0102201   -2.7145449    2.2197693 
Pd    2.3457548   -1.3661234    2.2197693 
Pd    2.3457548    1.3661234    2.2197693 
Pd    0.0102201    2.7145449    2.2197693 
end

BASIS "ao basis" spherical PRINT
Pd    S
    208.1230000              0.0007270             -0.0001890              0.0008000        
     22.8525000             -0.0409280              0.0098180             -0.0417810        
     14.2986000              0.1922850             -0.0528760              0.1593620        
      5.4880100             -0.6501040              0.2035110             -0.5231230        
      1.3253200              0.8565530             -0.3639350              1.4917730        
      0.5989570              0.4438760             -0.2582190             -0.7916960        
      0.1209830              0.0178500              0.5704320             -1.5172540        
Pd    S
      0.0434590              1.0000000        
Pd    P
     14.0509000              0.0379970             -0.0093130             -0.0186030        
      7.1390600             -0.2040770              0.0546710              0.1098650        
      1.8300700              0.5137680             -0.1661610             -0.3664000        
      0.8583350              0.4942400             -0.1858420             -0.3473160        
      0.3772750              0.1402910              0.0731610              0.4820340        
      0.1256960              0.0051570              0.5861720              0.7096400        
Pd    P
      0.0426590              1.0000000        
Pd    D
     19.2539000              0.0066240             -0.0078390        
     10.5848000             -0.0184110              0.0218380        
      2.4561900              0.2633960             -0.3691550        
      1.0352900              0.4524480             -0.4309590        
      0.4020080              0.3758330              0.3749650        
Pd    D
      0.1370570              1.0000000        
Pd    F
      1.1484000              1.0000000        
END

ECP
Pd nelec 28
Pd ul
2      1.0000000              0.0000000        
Pd S
2     12.79882500           240.26278900       
2      5.80052800            34.72996100       
Pd P
2     11.87469700            56.74692900       
2     11.47433500           113.44441700       
2      5.51599900             9.34563900       
2      5.24804300            18.34544700       
Pd D
2      8.50221200            28.59555400       
2      7.98332400            43.45392100       
2      3.10762800             1.85228600       
2      2.47673400             1.40676500       
Pd F
2      9.67957100           -10.98725500       
2      9.69134900           -14.62619000       
END


dft
 direct
 odft
#grid xfine
 xc PBE0
 mult 2
 smear
 convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
end

set quickguess t
task dft optimize

Clicked A Few Times

4:04:16 AM PST - Fri, Nov 11th 2016

The calculation failed! From small basis to bigger�?increase the Iter? Disable NR or LEVEl?

With this input, the calculation still cannot converge.
And the

 General Information

           -------------------

         SCF calculation type: DFT

         Wavefunction type:  spin polarized.

         No. of atoms     :    26

         No. of electrons :   469

          Alpha electrons :   235

           Beta electrons :   234

         Charge           :    -1

         Spin multiplicity:     2

         Use of symmetry is: off; symmetry adaption is: off

         Maximum number of iterations:  30

         This is a Direct SCF calculation.

         AO basis - number of functions:  1144

                    number of shells:   312

         Convergence on energy requested: 5.00D-06

         Convergence on density requested: 1.00D-05

         Convergence on gradient requested: 5.00D-04



             XC Information

             --------------

                        PBE0 Method XC Functional

                    Hartree-Fock (Exact) Exchange  0.250          

         PerdewBurkeErnzerhof Exchange Functional  0.750          

           Perdew 1991 LDA Correlation Functional  1.000 local    

          PerdewBurkeErnz. Correlation Functional  1.000 non-local



            Grid Information

            ----------------

         Grid used for XC integration:  medium    

         Radial quadrature: Mura-Knowles        

         Angular quadrature: Lebedev. 

         Tag              B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.

         ---              ---------- --------- --------- ---------

         Pd                  1.40      123          20.0       590

         Grid pruning is: on 

         Number of quadrature shells:  3198

         Spatial weights used:  Erf1



         Convergence Information

         -----------------------

         Convergence aids based upon iterative change in 

         total energy or number of iterations. 

         Levelshifting, if invoked, occurs when the 

         HOMO/LUMO gap drops below (HL_TOL): 1.00D-02

         DIIS, if invoked, will attempt to extrapolate 

         using up to (NFOCK): 10 stored Fock matrices.

                   Damping(45%)  Levelshifting(0.5)       DIIS

                 --------------- ------------------- ---------------

         dE  on:    0.10+100         ASAP                start   

         dE off:    0.10D-03        30 iters            30 iters

         Smearing applied: 0.10D-02 (hartree)



     Screening Tolerance Information

     -------------------------------

         Density screening/tol_rho: 1.00D-10

         AO Gaussian exp screening on grid/accAOfunc:  12

         CD Gaussian exp screening on grid/accCDfunc:  20

         XC Gaussian exp screening on grid/accXCfunc:  20

         Schwarz screening/accCoul: 1.00D-08



WARNING : Found     2 linear dependencies 

S eigenvalue threshold:     1.00000E-05

Smallest S eigenvalue :     7.82575E-06

Largest  S eigenvalue :     7.82584E-06

!! The overlap matrix has   2 vectors deemed linearly dependent with

   eigenvalues:

7.83D-06 7.83D-06

Loading old vectors from job with title :

Pd26

  Time after variat. SCF:     20.4

sigma= .10D-02 eFermi=  0.00000 T*S= -1.33E-03 nel(1)=  235.00 nel(2)=  234.00

  Time prior to 1st pass:     21.4

Grid_pts file          = /home/Else/Nwchem/Pd26.gridpts.00

Record size in doubles =  12289        No. of grid_pts per rec  =   3070

Max. records in memory =     44        Max. recs in file   =    469895

sigma= .10D-02 eFermi= -0.08851 T*S= -6.83E-04 nel(1)=  235.40 nel(2)=  233.60

          Memory utilization after 1st SCF pass: 

          Heap Space remaining (MW):       12.52            12520096

         Stack Space remaining (MW):       26.20            26201604

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time

---------------- ----- ----------------- --------- --------- ---------  ------

d=45,ls=0.0,diis     1  -3314.7794668305 -1.67D+04  6.34D-03  7.14D-02  6272.6

                                                    6.80D-03  7.85D-02

Grid integrated density:     468.999995063300

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09599 T*S= -8.97E-04 nel(1)=  234.79 nel(2)=  234.21

d=45,ls=0.0,diis     2  -3311.2061628053  3.57D+00  3.73D-03  7.23D+00 12445.9

                                                    4.22D-03  7.27D+00

Grid integrated density:     468.999995413709

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09413 T*S= -4.70E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     3  -3314.0465104009 -2.84D+00  2.25D-03  1.76D+00 18534.1

                                                    2.62D-03  1.80D+00

Grid integrated density:     468.999995614652

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09156 T*S= -3.05E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     4  -3314.8891373908 -8.43D-01  1.14D-03  4.53D-01 24709.6

                                                    1.16D-03  4.57D-01

Grid integrated density:     468.999995701027

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09135 T*S= -2.96E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     5  -3315.0788637613 -1.90D-01  7.72D-04  2.39D-01 30898.0

                                                    5.31D-04  2.33D-01

Grid integrated density:     468.999995737090

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09117 T*S= -1.14E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     6  -3315.1384882936 -5.96D-02  3.60D-04  1.98D-01 37133.9

                                                    2.38D-04  1.91D-01

Grid integrated density:     468.999995753172

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09138 T*S= -1.07E-04 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     7  -3315.1606293553 -2.21D-02  1.10D-04  1.91D-01 43369.0

                                                    1.19D-04  1.85D-01

Grid integrated density:     468.999995760006

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09079 T*S= -5.53E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     8  -3315.1689176635 -8.29D-03  2.36D-04  1.90D-01 49621.2

                                                    1.94D-04  1.84D-01

Grid integrated density:     468.999995759697

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09262 T*S= -1.81E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis     9  -3315.1714747116 -2.56D-03  4.19D-04  1.96D-01 55720.5

                                                    2.78D-04  1.90D-01

Grid integrated density:     468.999995764542

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.09256 T*S= -2.84E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    10  -3315.1762217964 -4.75D-03  6.57D-04  1.90D-01 61815.5

                                                    2.41D-04  1.84D-01

Grid integrated density:     468.999995769012

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.03753 T*S=  0.00E+00 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    11  -3315.1786492606 -2.43D-03  5.04D-03  1.90D-01 68007.9

                                                    5.47D-03  1.83D-01

sigma= .10D-02 eFermi= -0.05638 T*S= -1.90E-13 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    12  -3315.0448469378  1.34D-01  2.36D-03  2.29D-01 74175.6

                                                    2.46D-03  2.24D-01

sigma= .10D-02 eFermi= -0.06537 T*S=  0.00E+00 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    13  -3315.0610699993 -1.62D-02  1.41D-03  2.76D-01 80427.9

                                                    1.52D-03  2.77D-01

sigma= .10D-02 eFermi= -0.07038 T*S= -6.96E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    14  -3315.1969932261 -1.36D-01  2.64D-03  4.86D-02 86675.6

                                                    2.52D-03  4.78D-02

Grid integrated density:     468.999995731170

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07260 T*S= -3.16E-04 nel(1)=  234.05 nel(2)=  234.95

d=45,ls=0.0,diis    15  -3315.2096610132 -1.27D-02  9.40D-04  2.22D-02 92925.9

                                                    1.08D-03  2.18D-02

Grid integrated density:     468.999995741249

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07240 T*S= -5.29E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    16  -3315.2324696963 -2.28D-02  8.71D-04  8.01D-03 99178.2

                                                    5.84D-04  8.05D-03

Grid integrated density:     468.999995787582

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06791 T*S= -9.91E-11 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    17  -3315.2411622526 -8.69D-03  6.74D-04  1.32D-02105275.1

                                                    5.82D-04  1.37D-02

Grid integrated density:     468.999995756285

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07048 T*S= -3.14E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    18  -3315.2392043561  1.96D-03  3.49D-04  3.16D-02111377.1

                                                    2.97D-04  3.15D-02

Grid integrated density:     468.999995759568

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06589 T*S= -9.91E-15 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    19  -3315.2532937849 -1.41D-02  2.30D-03  7.56D-03117617.4

                                                    2.35D-03  7.39D-03

sigma= .10D-02 eFermi= -0.07255 T*S= -2.31E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    20  -3315.2434289601  9.86D-03  1.32D-03  2.53D-03123803.3

                                                    1.31D-03  2.53D-03

Grid integrated density:     468.999995761068

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07359 T*S= -2.16E-05 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    21  -3315.2481544452 -4.73D-03  6.23D-04  1.62D-03130059.8

                                                    5.90D-04  1.57D-03

Grid integrated density:     468.999995771967

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07327 T*S= -6.78E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    22  -3315.2540897782 -5.94D-03  9.02D-04  1.57D-03136175.1

                                                    2.94D-04  1.43D-03

Grid integrated density:     468.999995774382

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07320 T*S= -2.93E-07 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    23  -3315.2572491664 -3.16D-03  5.62D-04  3.99D-03142360.0

                                                    1.39D-04  3.61D-03

Grid integrated density:     468.999995772819

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07258 T*S= -3.02E-08 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    24  -3315.2595050146 -2.26D-03  4.51D-04  6.18D-03148609.2

                                                    8.94D-05  5.72D-03

Grid integrated density:     468.999995774142

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07249 T*S= -4.97E-09 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    25  -3315.2605083734 -1.00D-03  1.55D-04  4.35D-03154706.0

                                                    6.68D-05  4.00D-03

Grid integrated density:     468.999995776343

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07221 T*S= -2.46E-10 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    26  -3315.2612793729 -7.71D-04  2.18D-04  3.92D-03160814.5

                                                    9.75D-05  3.55D-03

Grid integrated density:     468.999995770667

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07186 T*S= -1.05E-11 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    27  -3315.2619016340 -6.22D-04  2.90D-04  4.35D-03166998.6

                                                    8.67D-05  3.79D-03

Grid integrated density:     468.999995761283

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.07128 T*S= -2.42E-14 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    28  -3315.2625075821 -6.06D-04  2.02D-03  4.82D-03173236.0

                                                    1.90D-03  4.16D-03

sigma= .10D-02 eFermi= -0.07185 T*S= -6.48E-05 nel(1)=  234.02 nel(2)=  234.98

d=45,ls=0.0,diis    29  -3315.2513125068  1.12D-02  1.16D-03  5.75D-03179409.2

                                                    1.04D-03  5.74D-03

Grid integrated density:     468.999995757674

Requested integration accuracy:   0.10E-05

sigma= .10D-02 eFermi= -0.06935 T*S= -8.02E-09 nel(1)=  234.00 nel(2)=  235.00

d=45,ls=0.0,diis    30  -3315.2537958440 -2.48D-03  1.23D-03  4.52D-03185579.9

                                                    5.25D-04  4.25D-03



     Calculation failed to converge

.
.
.

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

  104: task dft optimize

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section:

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

                                                                               

                                                                               

                                                                               

                  

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

For further details see manual section: 

                                                                               

                                                                               

                                                                               

                  

driver: task_gradient failed                   0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

    0: 

------------------------------------------------------------------------

------------------------------------------------------------------------

There is an error related to the specified geometry

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

     ------------------------------

Quote:Edoapra Nov 8th 11:41 am

I would use the following input

echo
start Pd26
memory stack 1200 mb heap 200 mb global 600 mb noverify
charge -1
title Pd26
geometry
Pd    0.0000000    0.0000000   -2.3898578 
Pd   -2.3559749    1.3484216   -2.2197693 
Pd   -2.3559749   -1.3484216   -2.2197693 
Pd    0.0102201   -2.7145449   -2.2197693 
Pd    2.3457548   -1.3661234   -2.2197693 
Pd    2.3457548    1.3661234   -2.2197693 
Pd    0.0102201    2.7145449   -2.2197693 
Pd   -1.5538225    0.0000000    0.0000000 
Pd   -1.6177914   -2.8020968    0.0000000 
Pd    0.7769112   -1.3456498    0.0000000 
Pd    0.7769112    1.3456498    0.0000000 
Pd   -1.6177914    2.8020968    0.0000000 
Pd   -3.8963130    1.3540399    0.0000000 
Pd   -3.8963130   -1.3540399    0.0000000 
Pd    3.1207894   -2.6972861    0.0000000 
Pd    3.1207894    2.6972861    0.0000000 
Pd    3.2355827    0.0000000    0.0000000 
Pd    0.7755236   -4.0513260    0.0000000 
Pd    0.7755236    4.0513260    0.0000000 
Pd    0.0000000    0.0000000    2.3898578 
Pd   -2.3559749    1.3484216    2.2197693 
Pd   -2.3559749   -1.3484216    2.2197693 
Pd    0.0102201   -2.7145449    2.2197693 
Pd    2.3457548   -1.3661234    2.2197693 
Pd    2.3457548    1.3661234    2.2197693 
Pd    0.0102201    2.7145449    2.2197693 
end

BASIS "ao basis" spherical PRINT
Pd    S
    208.1230000              0.0007270             -0.0001890              0.0008000        
     22.8525000             -0.0409280              0.0098180             -0.0417810        
     14.2986000              0.1922850             -0.0528760              0.1593620        
      5.4880100             -0.6501040              0.2035110             -0.5231230        
      1.3253200              0.8565530             -0.3639350              1.4917730        
      0.5989570              0.4438760             -0.2582190             -0.7916960        
      0.1209830              0.0178500              0.5704320             -1.5172540        
Pd    S
      0.0434590              1.0000000        
Pd    P
     14.0509000              0.0379970             -0.0093130             -0.0186030        
      7.1390600             -0.2040770              0.0546710              0.1098650        
      1.8300700              0.5137680             -0.1661610             -0.3664000        
      0.8583350              0.4942400             -0.1858420             -0.3473160        
      0.3772750              0.1402910              0.0731610              0.4820340        
      0.1256960              0.0051570              0.5861720              0.7096400        
Pd    P
      0.0426590              1.0000000        
Pd    D
     19.2539000              0.0066240             -0.0078390        
     10.5848000             -0.0184110              0.0218380        
      2.4561900              0.2633960             -0.3691550        
      1.0352900              0.4524480             -0.4309590        
      0.4020080              0.3758330              0.3749650        
Pd    D
      0.1370570              1.0000000        
Pd    F
      1.1484000              1.0000000        
END

ECP
Pd nelec 28
Pd ul
2      1.0000000              0.0000000        
Pd S
2     12.79882500           240.26278900       
2      5.80052800            34.72996100       
Pd P
2     11.87469700            56.74692900       
2     11.47433500           113.44441700       
2      5.51599900             9.34563900       
2      5.24804300            18.34544700       
Pd D
2      8.50221200            28.59555400       
2      7.98332400            43.45392100       
2      3.10762800             1.85228600       
2      2.47673400             1.40676500       
Pd F
2      9.67957100           -10.98725500       
2      9.69134900           -14.62619000       
END


dft
 direct
 odft
#grid xfine
 xc PBE0
 mult 2
 smear
 convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4
end

set quickguess t
task dft optimize

Forum Vet

10:20:00 AM PST - Fri, Nov 11th 2016
maxiter
You ran out of SCF iterations Please add the following line to the dft input section `maxiter 999` http://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#ITERA...

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