dealing with frozen atoms

jbaltrus · February 06, 2013, 10:20:53 AM

I am getting seemingly insurmountable problems with both NumForce and aoforce. I have frozen atoms and would like to count them out so I get no negatives. So first I try pbe+dispersion def2-SVP

NumForce -ri -frznuclei -mfile $TMPDIR/turbomole.hosts > numforce.out

and every single displacement calculation ends up erroneous with a nonsense energy in the iteration

Starting SCF iterations

Overall gridpoints after grid construction = 513581

ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
1 -18400.683325537 -140166.61399 64374.982536 0.000D+00 0.156D-11
Exc = -1556.35781593 Coul = 65931.3403524
N = 1235.9972650
current damping = 0.700

max. resid. norm for Fia-block= 1.873D-03 for orbital 299a
max. resid. fock norm = 1.088D-02 for orbital 2025a

ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
2 -25250.371992198 -140166.60015 57525.280030 0.886D-02 0.988D-12
Exc = -23523.3261206 Coul = 81048.6061501
N = 4497.4917208
current damping = 0.650

Norm of current diis error: 18.648
max. resid. norm for Fia-block= 1.570D-01 for orbital 28a
max. resid. fock norm = 1.574D-01 for orbital 28a
operating system is UNIX !
hostname is compute-9-220.local

data group $actual step is not empty
due to the abend of ridft

check reason for abend ...

use the command 'actual -r' to get rid of that

MODTRACE: no modules on stack

CONTRL dead = actual step
rdgrad ended abnormally
$dipole from ridft
x -1.75611910909754 y -0.80875050952608 z 1.02667129798734 a.u.
| dipole | = 5.5641367862 debye
/Users/jbaltrus/CH3SH_ZSM5/HZSM5/numforce/KraftWerk/xm01

then I try aoforce with

h 122-169 \
basis =h def2-SVP \
jbas =h def2-SVP \
mass =9999999.00000000

and I get lots of small negatives. I assume that if I specified mass as infinity I would get those zeroes out but not sure hot to completely get rid of them. Is my structure technically at the minimum and can I use this ZPE?

$vibrational spectrum
# mode symmetry wave number IR intensity selection rules
# cm**(-1) km/mol IR RAMAN
1 -0.53 0.00000 - -
2 -0.38 0.00000 - -
3 -0.35 0.00000 - -
4 -0.35 0.00000 - -
5 -0.32 0.00000 - -
6 -0.26 0.00000 - -
7 -0.22 0.00000 - -
8 -0.22 0.00000 - -
9 -0.22 0.00000 - -
10 -0.22 0.00000 - -
11 -0.20 0.00000 - -
12 -0.19 0.00000 - -
13 -0.19 0.00000 - -
14 -0.19 0.00000 - -
15 -0.18 0.00000 - -
16 -0.17 0.00000 - -
17 -0.17 0.00000 - -
18 -0.17 0.00000 - -
19 -0.17 0.00000 - -
20 -0.16 0.00000 - -
21 -0.15 0.00000 - -
22 -0.15 0.00000 - -
23 -0.15 0.00000 - -
24 -0.15 0.00000 - -
25 -0.15 0.00000 - -
26 -0.14 0.00000 - -
27 -0.14 0.00000 - -
28 -0.14 0.00000 - -
29 -0.13 0.00000 - -
30 -0.13 0.00000 - -
31 -0.13 0.00000 - -
32 -0.12 0.00000 - -
33 -0.12 0.00000 - -
34 -0.11 0.00000 - -
35 -0.11 0.00000 - -
36 -0.11 0.00000 - -
37 -0.11 0.00000 - -
38 -0.10 0.00000 - -
39 -0.10 0.00000 - -
40 -0.10 0.00000 - -
41 -0.10 0.00000 - -
42 -0.10 0.00000 - -
43 -0.09 0.00000 - -
44 -0.09 0.00000 - -
45 -0.09 0.00000 - -
46 -0.08 0.00000 - -
47 -0.08 0.00000 - -
48 -0.08 0.00000 - -
49 -0.07 0.00000 - -
50 -0.07 0.00000 - -
51 -0.07 0.00000 - -
52 -0.06 0.00000 - -
53 -0.06 0.00000 - -
54 -0.05 0.00000 - -
55 -0.04 0.00000 - -
56 -0.02 0.00000 - -
57 0.00 0.00000 - -
58 0.00 0.00000 - -
59 0.00 0.00000 - -
60 0.00 0.00000 - -
61 0.00 0.00000 - -
62 0.00 0.00000 - -
63 0.03 0.00000 - -
64 0.03 0.00000 - -
65 0.04 0.00000 - -
66 0.05 0.00000 - -
67 0.07 0.00000 - -
68 0.07 0.00000 - -
69 0.07 0.00000 - -
70 0.09 0.00001 - -
71 0.09 0.00000 - -
72 0.10 0.00001 - -
73 0.11 0.00000 - -
74 0.11 0.00000 - -
75 0.12 0.00000 - -
76 0.12 0.00001 - -
77 0.13 0.00001 - -
78 0.13 0.00000 - -
79 0.13 0.00000 - -
80 0.14 0.00001 - -
81 0.14 0.00001 - -
82 0.14 0.00001 - -
83 0.15 0.00000 - -
84 0.15 0.00001 - -
85 0.15 0.00000 - -
86 0.16 0.00001 - -
87 0.16 0.00002 - -
88 0.16 0.00002 - -
89 0.17 0.00000 - -
90 0.17 0.00001 - -
91 0.17 0.00000 - -
92 0.18 0.00000 - -
93 0.18 0.00001 - -
94 0.18 0.00000 - -
95 0.18 0.00002 - -
96 0.19 0.00000 - -
97 0.19 0.00002 - -
98 0.19 0.00001 - -
99 0.20 0.00003 - -
100 0.20 0.00001 - -
101 0.21 0.00002 - -
102 0.21 0.00001 - -
103 0.21 0.00002 - -
104 0.22 0.00001 - -
105 0.22 0.00001 - -
106 0.23 0.00011 - -
107 0.23 0.00009 - -
108 0.24 0.00001 - -
109 0.25 0.00004 - -
110 0.25 0.00004 - -
111 0.26 0.00001 - -
112 0.26 0.00007 - -
113 0.27 0.00001 - -
114 0.28 0.00003 - -
115 0.28 0.00000 - -
116 0.28 0.00000 - -
117 0.29 0.00003 - -
118 0.30 0.00005 - -
119 0.31 0.00001 - -
120 0.32 0.00004 - -
121 0.33 0.00025 - -
122 0.33 0.00001 - -
123 0.33 0.00002 - -
124 0.35 0.00001 - -
125 0.35 0.00002 - -
126 0.35 0.00000 - -
127 0.36 0.00003 - -
128 0.37 0.00007 - -
129 0.37 0.00000 - -
130 0.39 0.00011 - -
131 0.39 0.00001 - -
132 0.40 0.00008 - -
133 0.44 0.00010 - -
134 0.45 0.00002 - -
135 0.45 0.00012 - -
136 0.46 0.00002 - -
137 0.46 0.00001 - -
138 0.47 0.00008 - -
139 0.48 0.00001 - -
140 0.48 0.00018 - -
141 0.48 0.00001 - -
142 0.49 0.00000 - -
143 0.49 0.00000 - -
144 0.50 0.00000 - -
145 a 28.16 2.62697 YES YES
146 a 49.33 0.47760 YES YES
147 a 57.82 1.39272 YES YES
148 a 60.93 0.51669 YES YES
........