Molcas Forum

abid

Member

Registered: 2015-11-12

Posts: 41

Two-electron negative energy error

Dear All
Can anyone point out the reason for following error?
Thanks in advance

DIIS       69.
   3****************  -449.169834131****************  -0.11E+06*   0.25E+00*   0.53E+04*    0.33E+06   0.26E+03   EDIIS       61.
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: WfCtl_SCF: negative two-electron energy                       ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
Two-electron energy E2V=        -1.0916935645D+05
--- Stop Module: scf at Wed Oct 16 20:23:09 2019 /rc=_RC_INTERNAL_ERROR_ ---

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Two-electron negative energy error

A bug, a faulty input, a corrupt file... Can you show the input? Are you using some kind of Cholesky decomposition?

abid

Member

Registered: 2015-11-12

Posts: 41

Re: Two-electron negative energy error

&GATEWAY
    Title
    X-ray Spectrum Calculation
    coord
test.xyz
basis=aug-cc-pvdz
group
    nosym
  &SEWARD
&SCF
ksdft=b3lyp

abid

Member

Registered: 2015-11-12

Posts: 41

Re: Two-electron negative energy error

&GATEWAY
    Title
    X-ray Spectrum Calculation
    coord
  12
 MOLCAS based Geometry
 C.aug-cc-pvtz     0.86001487     0.65254584     0.00000972
 C.aug-cc-pvtz    -0.36863379    -0.01560155     0.00001041
 C.aug-cc-pvdz    -0.35691716    -1.39971761    -0.00000263
 C.aug-cc-pvdz     0.86107723    -2.07166541    -0.00000075
 C.aug-cc-pvdz     2.02209042    -1.31293799     0.00000146
 N.aug-cc-pvtz     2.02895486     0.02105671     0.00000269
 S.aug-cc-pvtz     1.00490740     2.42771921     0.00000505
 H.aug-cc-pvtz    -1.30037958     0.53095872     0.00001169
 H.aug-cc-pvdz    -1.28945496    -1.94817134    -0.00000996
 H.aug-cc-pvdz     2.99497758    -1.79024373     0.00000214
 H.aug-cc-pvdz    -0.31285684     2.69606464    -0.00002602
 H.aug-cc-pvdz     0.90977994    -3.15083749    -0.00000379
group
    nosym
  &SEWARD
&SCF
ksdft=b3lyp

I do not know why it does not work.... It works if I do not use ksdft=b3lyp

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Two-electron negative energy error

I cannot reproduce it:

Iter     Tot. B3LYP      One-elec.       Two-elec.     Energy      Max Dij or  Max Fij      DNorm      TNorm      AccCon     Time
         Energy          Energy          Energy        Change      Delta Norm                                                in Sec.
   1  -645.588253091 -1563.899165926   594.508957461   0.00E+00    0.49E+00*   0.11E+00*    0.10E+02   0.43E+03   None        70.
   2  -643.555407181 -1584.875276259   617.517913704   0.20E+01*   0.19E+00*   0.59E-01*    0.39E+02   0.44E+03   EDIIS       83.
   3  -646.442079801 -1582.959351584   612.715316408  -0.29E+01*   0.39E+00*   0.60E-01*    0.27E+02   0.44E+03   EDIIS       83.
   4  -646.217426645 -1567.120050980   597.100668961   0.22E+00*   0.63E-01*   0.32E-01*    0.86E+01   0.44E+03   EDIIS       83.
   5  -646.559479679 -1574.109686305   603.748251251  -0.34E+00*   0.87E-01*   0.11E-01*    0.45E+01   0.44E+03   EDIIS       82.
   6  -646.552844485 -1578.448323689   608.093523829   0.66E-02*   0.78E-02*   0.79E-02*    0.25E+01   0.44E+03   EDIIS       83.
   7  -646.570630494 -1576.557071493   606.184485625  -0.18E-01*   0.15E-01*   0.21E-02*    0.49E+00   0.44E+03   c2DIIS      83.
   8  -646.570442638 -1575.902917008   605.530518995   0.19E-03*   0.35E-01*   0.40E-02*    0.46E+00   0.44E+03   QNRc2DIIS   82.
   9  -646.569690023 -1576.481374440   606.109729042   0.75E-03*   0.24E-01*   0.86E-02*    0.48E+00   0.44E+03   QNRc2DIIS   83.
  10  -646.570915342 -1576.388363310   606.015492594  -0.12E-02*   0.48E-02*   0.12E-02*    0.24E+00   0.44E+03   QNRc2DIIS   83.
  11  -646.570972258 -1576.234994120   605.862066487  -0.57E-04*   0.55E-03*   0.97E-04     0.59E-01   0.44E+03   QNRc2DIIS   82.
  12  -646.570972969 -1576.235312752   605.862384409  -0.71E-06*   0.95E-04*   0.29E-04     0.45E-02   0.44E+03   QNRc2DIIS   82.
  13  -646.570972981 -1576.235482312   605.862553957  -0.12E-07*   0.54E-04*   0.70E-05     0.14E-02   0.44E+03   QNRc2DIIS   83.
  14  -646.570972983 -1576.235188328   605.862259971  -0.17E-08*   0.21E-04*   0.49E-05     0.90E-03   0.44E+03   QNRc2DIIS   82.
  15  -646.570972983 -1576.235228657   605.862300299  -0.48E-09    0.11E-04    0.25E-05     0.29E-03   0.44E+03   QNRc2DIIS   83.

       Convergence after 15 Macro Iterations

$ pymolcas version
v19.11-534-g09883a6

abid

Member

Registered: 2015-11-12

Posts: 41

Re: Two-electron negative energy error

Thank you very much Ignacio
My version is
version: 18.09
tag: 431-gda7be8b
I just ran the job on 4 nodes instead of 8, it's working
Thanks alot