scfsettings
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Orca log |
id |
scfsettings |
name |
SCF Settings |
pattern |
\s*SCF\sSETTINGS\s*$\s*\-+\s* |
endPattern |
\s+\*{5,}.* |
endPattern2 |
\-+.*$\S+.*$\-+.* |
endPattern3 |
\s*\*{10,}\s* |
endPattern4 |
~ |
offset |
-1 |
endOffset |
0 |
repeat |
* |
xml:base |
job/scf/scfsettings.xml |
Input
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... B88
X-Alpha parameter XAlpha .... 0.666667
Becke's b parameter XBeta .... 0.004200
Correlation Functional Correlation .... LYP
LDA part of GGA corr. LDAOpt .... VWN-5
Gradients option PostSCFGGA .... off
Hybrid DFT is turned on
Fraction HF Exchange ScalHFX .... 0.150000
Scaling of DF-GGA-X ScalDFX .... 0.720000
Scaling of DF-GGA-C ScalDFC .... 0.810000
Scaling of DF-LDA-C ScalLDAC .... 1.000000
Perturbative correction .... 0.000000
NL short-range parameter .... 4.800000
RI-approximation to the Coulomb term is turned on
Number of auxiliary basis functions .... 1301
RIJ-COSX (HFX calculated with COS-X)).... on
General Settings:
Integral files IntName .... run
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 2
Multiplicity Mult .... 1
Number of Electrons NEL .... 168
Basis Dimension Dim .... 433
Nuclear Repulsion ENuc .... 2369.9094327323 Eh
Convergence Acceleration:
DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
Newton-Raphson CNVNR .... off
SOSCF CNVSOSCF .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
Fernandez-Rico CNVRico .... off
SCF Procedure:
Maximum # iterations MaxIter .... 300
SCF integral mode SCFMode .... Direct
Integral package .... LIBINT
Reset frequeny DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
DIIS Error TolErr .... 5.000e-07
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 1.574e-03
Time for diagonalization ... 0.098 sec
Threshold for overlap eigenvalues ... 1.000e-08
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.061 sec
Total time needed ... 0.161 sec
---------------------
Output text
1<comment class="example.output" id="scfsettings">
2 <module cmlx:templateRef="scfsettings">
3 <module cmlx:templateRef="section" name="Hamiltonian">
4 <list>
5 <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
6 <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
7 </list>
8 <list>
9 <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
10 <scalar dataType="xsd:string" dictRef="cc:value">B88</scalar>
11 </list>
12 <list>
13 <scalar dataType="xsd:string" dictRef="cc:parameter">XAlpha</scalar>
14 <scalar dataType="xsd:string" dictRef="cc:value">0.666667</scalar>
15 </list>
16 <list>
17 <scalar dataType="xsd:string" dictRef="cc:parameter">XBeta</scalar>
18 <scalar dataType="xsd:string" dictRef="cc:value">0.004200</scalar>
19 </list>
20 <list>
21 <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
22 <scalar dataType="xsd:string" dictRef="cc:value">LYP</scalar>
23 </list>
24 <list>
25 <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
26 <scalar dataType="xsd:string" dictRef="cc:value">VWN-5</scalar>
27 </list>
28 <list>
29 <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
30 <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
31 </list>
32 <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
33 <list>
34 <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
35 <scalar dataType="xsd:string" dictRef="cc:value">0.150000</scalar>
36 </list>
37 <list>
38 <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
39 <scalar dataType="xsd:string" dictRef="cc:value">0.720000</scalar>
40 </list>
41 <list>
42 <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
43 <scalar dataType="xsd:string" dictRef="cc:value">0.810000</scalar>
44 </list>
45 <list>
46 <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
47 <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
48 </list>
49 <list>
50 <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
51 <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
52 </list>
53 <list>
54 <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
55 <scalar dataType="xsd:string" dictRef="cc:value">4.800000</scalar>
56 </list>
57 <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
58 <list>
59 <scalar dataType="xsd:string" dictRef="cc:parameter">Number of auxiliary basis functions</scalar>
60 <scalar dataType="xsd:string" dictRef="cc:value">1301</scalar>
61 </list>
62 <list>
63 <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
64 <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
65 </list>
66 </module>
67 <module cmlx:templateRef="section" name="General Settings">
68 <list>
69 <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
70 <scalar dataType="xsd:string" dictRef="cc:value">run</scalar>
71 </list>
72 <list>
73 <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
74 <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
75 </list>
76 <list>
77 <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
78 <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
79 </list>
80 <list>
81 <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
82 <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
83 </list>
84 <list>
85 <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
86 <scalar dataType="xsd:string" dictRef="cc:value">168</scalar>
87 </list>
88 <list>
89 <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
90 <scalar dataType="xsd:string" dictRef="cc:value">433</scalar>
91 </list>
92 <list>
93 <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
94 <scalar dataType="xsd:string" dictRef="cc:value">2364.5148376365 Eh</scalar>
95 </list>
96 </module>
97 <module cmlx:templateRef="section" name="Convergence Acceleration">
98 <list>
99 <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
100 <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
101 </list>
102 <list>
103 <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
104 <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
105 </list>
106 <list>
107 <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
108 <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
109 </list>
110 <list>
111 <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
112 <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
113 </list>
114 <list>
115 <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
116 <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
117 </list>
118 <list>
119 <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
120 <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
121 </list>
122 <list>
123 <scalar dataType="xsd:string" dictRef="cc:parameter">CNVNR</scalar>
124 <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
125 </list>
126 <list>
127 <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
128 <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
129 </list>
130 <list>
131 <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
132 <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
133 </list>
134 <list>
135 <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
136 <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
137 </list>
138 <list>
139 <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
140 <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
141 </list>
142 <list>
143 <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
144 <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
145 </list>
146 <list>
147 <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
148 <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
149 </list>
150 <list>
151 <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
152 <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
153 </list>
154 <list>
155 <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
156 <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
157 </list>
158 <list>
159 <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
160 <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
161 </list>
162 <list>
163 <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
164 <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
165 </list>
166 <list>
167 <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
168 <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
169 </list>
170 </module>
171 <module cmlx:templateRef="section" name="SCF Procedure">
172 <list>
173 <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
174 <scalar dataType="xsd:string" dictRef="cc:value">300</scalar>
175 </list>
176 <list>
177 <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
178 <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
179 </list>
180 <list>
181 <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
182 <scalar dataType="xsd:string" dictRef="cc:value">LIBINT</scalar>
183 </list>
184 <list>
185 <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
186 <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
187 </list>
188 <list>
189 <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
190 <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
191 </list>
192 <list>
193 <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
194 <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
195 </list>
196 </module>
197 <module cmlx:templateRef="section" name="Convergence Tolerance">
198 <list>
199 <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
200 <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
201 </list>
202 <list>
203 <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
204 <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
205 </list>
206 <list>
207 <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
208 <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
209 </list>
210 <list>
211 <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
212 <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
213 </list>
214 </module>
215 <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
216 <list>
217 <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
218 <scalar dataType="xsd:string" dictRef="cc:value">1.589e-03</scalar>
219 </list>
220 <list>
221 <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
222 <scalar dataType="xsd:string" dictRef="cc:value">0.104 sec</scalar>
223 </list>
224 <list>
225 <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
226 <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
227 </list>
228 <list>
229 <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
230 <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
231 </list>
232 <list>
233 <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
234 <scalar dataType="xsd:string" dictRef="cc:value">0.060 sec</scalar>
235 </list>
236 <list>
237 <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
238 <scalar dataType="xsd:string" dictRef="cc:value">0.166 sec</scalar>
239 </list>
240 </module>
241 </module>
242 </comment>
Template definition
1<record repeat="3" />
2<templateList> <template id="section" pattern=".*:\s*" endPattern="\s*" endPattern2="~" repeat="*"> <record>{X,o:section}:\s*</record> <templateList> <template id="withAbbreviation" pattern=".{23}(\s\w{3,}).*\.\.\.(\.)?.*" endPattern=".*" endPattern2="~" repeat="*"> <record>.{24}{X,cc:parameter}\.\.\.(\.)?{X,cc:value}</record>
3 </template> <template id="withoutAbbreviation" pattern=".*\.\.\.(\.)?.*" endPattern=".*" endPattern2="~" repeat="*"> <record>{X,cc:parameter}\.\.\.(\.)?{X,cc:value}</record>
4 </template> <template id="fullLineInfo" pattern="((?!\.\.\.).)*" endPattern=".*" endPattern2="~" repeat="*"> <record>{X,o:comment}</record>
5 </template>
6 </templateList>
7 </template>
8 </templateList>
9<transform process="addAttribute" xpath=".//cml:module[@cmlx:templateRef='section']" name="name" value="$string(.//cml:scalar[@dictRef='o:section']/text())" />
10<transform process="delete" xpath=".//cml:scalar[@dictRef='o:section']" />
11<transform process="pullup" xpath=".//cml:list[./cml:scalar[not(@dictRef='o:comment')]]" repeat="2" />
12<transform process="pullup" xpath=".//cml:scalar[@dictRef='o:comment']" repeat="2" />
13<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='withAbbreviation']" />
14<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='withoutAbbreviation']" />
15<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='fullLineInfo']" />
16<transform process="delete" xpath=".//cml:list[count(*)=0]" />
17<transform process="delete" xpath=".//cml:list[count(*)=0]" />