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


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The calculation failed! From small basis to biggerï¼?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