Hello,
I am using version 6.2 and with def2-TZVP basis and the GGA functional PBE and I am trying to reconstruct the example of the Al8O12 cluster from the manual. After the dscf-run was finished the output looked like this:
convergence criteria satisfied after 62 iterations
------------------------------------------
| total energy = -2872.07306646203 |
------------------------------------------
: kinetic energy = 2838.00235216067 :
: potential energy = -5710.07541862270 :
: virial theorem = 1.98813723972 :
: wavefunction norm = 1.00000000000 :
..........................................
[...]
alpha:
irrep 110a 111a 112a 113a 114a
eigenvalues H 2.41404 2.41941 2.42052 2.50137 2.50371
eV 65.6898 65.8359 65.8663 68.0664 68.1299
occupation 1.0000 1.0000 1.0000 1.0000 1.0000
irrep 115a 116a 117a 118a 119a
eigenvalues H 2.50301 2.54159 2.55782 2.55943 2.57550
eV 68.1110 69.1608 69.6025 69.6462 70.0835
beta:
irrep 109a 110a 111a 112a 113a
eigenvalues H 2.39282 2.41366 2.41910 2.42038 2.49612
eV 65.1125 65.6796 65.8276 65.8624 67.9233
occupation 1.0000 1.0000 1.0000 1.0000 1.0000
irrep 114a 115a 116a 117a 118a
eigenvalues H 2.51020 2.51843 2.54568 2.56384 2.56738
eV 68.3064 68.5304 69.2719 69.7662 69.8625
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! !
! WARNING : ORBITAL ENERGIES SHOULD BE NEGATIVE FOR OCCUPIED ORBITALS !
! !
! orbital energy ( 0.13467) of occupied MO 29a is > 0 !
! orbital energy ( 0.13483) of occupied MO 30a is > 0 !
! orbital energy ( 0.13548) of occupied MO 31a is > 0 !
! orbital energy ( 0.13806) of occupied MO 32a is > 0 !
Even if I am rather new to PEEC I am sure that the occupied orbitals should not be positive. Because the manual does not cover everything I believe that the reason for this error may be the control file. I would be thankful if you could tell me what I have done wrong.
(By the way would it be possible to add some energy-result to the examples in the manual? It would be good to know that if you use the specific example with certain settings that you should get an energy of about xy Ha.)
Greetings,
foea
controlfile:
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$atoms
al 1-8 \
basis =al def2-TZVP
o 9-20 \
basis =o def2-TZVP
al 21-29 \
basis =none \
ecp =al ecp-10 hay & wadt
$basis file=basis
$ecp file=basis
$rundimensions
dim(fock,dens)=297024
natoms=29
nshell=236
nbf(CAO)=768
nbf(AO)=668
dim(trafo[SAO<-->AO/CAO])=968
rhfshells=2
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-114 ( 1 )
$beta shells
a 1-113 ( 1 )
$scfiterlimit 300
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal off
cartesian on
global off
basis off logarithm
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$lock off
$dft
functional pbe
gridsize m3
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$embed
periodic 2
cell angs
4.8043 4.8043 24.0000 90.0000 90.0000 120.0000
content ang
Al 2.402142286 1.386878848 5.918076515
Al -0.000013520 -0.000003382 7.611351967
Al -0.000008912 2.773757219 8.064809799
Al 2.402041674 1.386946321 0.061230399
Al -0.000005568 -0.000003223 10.247499466
Al 2.402137518 1.386872172 9.977437973
Al 0.000000070 2.773757935 5.390023232
Al 0.000006283 -0.000005607 3.696748018
Al 2.402151346 1.386879444 3.243290186
Al 0.000100868 2.773690462 11.246870041
Al -0.000001982 -0.000005796 1.060600400
Al 0.000004853 2.773764610 1.330662251
O -0.731205344 1.496630311 6.749288559
O 0.743527174 1.296469569 8.957922935
O 1.588027477 0.104536049 11.127140045
O 1.471626759 2.779079437 6.749288559
O 3.309734344 -0.004341011 8.957920074
O 3.919768333 1.323050499 11.127141953
O -0.740424335 4.045563698 6.749289513
O -1.651123047 2.868478537 8.957910538
O 1.698525310 2.733071804 11.127161026
O 3.133347750 2.664006472 4.558811665
O 1.658615232 2.864167213 2.350177050
O 0.814115047 4.056100845 0.180959582
O 0.930515707 1.381557465 4.558811188
O 1.494558096 0.004332162 2.350180149
O -1.517625928 2.837586403 0.180958077
O 3.142566681 0.115072958 4.558810234
O -0.751034439 1.292158127 2.350189686
O 0.703617156 1.427564979 0.180938885
end
charges
O -2.0
Al 3.0
end
cluster ang
Al -0.000012482 5.547518253 9.977437973
Al 2.402141094 6.934402943 8.064809799
Al 2.402144432 4.160642624 10.247499466
Al 4.804287434 5.547518253 9.977437973
Al 2.402250767 6.934336185 11.246870041
Al -0.000005568 8.321288109 10.247499466
Al 2.402137518 9.708164215 9.977437973
Al 4.804294586 8.321288109 10.247499466
O 0.907584429 4.156304836 8.957920074
O 1.517618299 5.483696461 11.127141953
O -0.703624666 6.893717766 11.127161026
O 3.145677090 5.457115650 8.957922935
O 3.990177393 4.265182018 11.127140045
O 0.751026928 7.029124260 8.957910538
O 4.100675106 6.893717766 11.127161026
O 0.743527174 9.617761612 8.957922935
O 1.588027477 8.425827980 11.127140045
O 3.309734344 8.316950798 8.957920074
O 3.919768333 9.644342422 11.127141953
O 5.555326939 7.029124260 8.957910538
Al 4.804400921 11.094982147 11.246870041
Al -0.000008912 2.773757219 8.064809799
Al -2.402049065 6.934336185 11.246870041
Al 4.804400921 2.773690462 11.246870041
Al 2.402136564 4.160642624 7.611351967
Al -0.000013520 8.321288109 7.611351967
Al -0.000008912 11.095048904 8.064809799
Al 7.206440926 6.934402943 8.064809799
Al 4.804286480 8.321288109 7.611351967
end
$last step dscf
$statistics off
$2e-ints_shell_statistics file=metastase
$orbital_max_rnorm 0.66882564687284E-03
$last SCF energy change = -2872.0731
$periodic_point_charges file=pccoord
$dipole from dscf
x -0.59325645511990 y -0.31809855764959 z -39.63912830578920 a.u.
| dipole | = 100.7679031300 debye
$end
