forked from KIT-Workflows/DFT-VASP
-
Notifications
You must be signed in to change notification settings - Fork 0
/
DFT-VASP.xml
218 lines (176 loc) · 9.65 KB
/
DFT-VASP.xml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
<WaNoTemplate>
<WaNoMeta>
<Author>
<Name> Celso R. C. Rego </Name>
<Email>[email protected]</Email>
</Author>
<Description>
This WaNo performs the DFT calculation using Vasp code. Here all
the inputs files might be automatically generated or loaded after
reading the POSCAR file.
</Description>
<Keyword>DFT</Keyword>
</WaNoMeta>
<WaNoRoot name="DFT-VASP">
<WaNoTabs name="TABS">
<WaNoGroup name="INCAR">
<WaNoFloat name="ENCUT" force_disable = "False" description = "The cutoff energy for the planewave basis set in eV">500.0</WaNoFloat>
<WaNoFloat name="EDIFFG" description = "Defines the break condition for the ionic relaxation loop">-0.020</WaNoFloat>
<WaNoInt name="ISPIN" description = "Specifies spin polarization">2</WaNoInt>
<WaNoInt name="NSW" description = "Sets the maximum number of ionic steps">100</WaNoInt>
<WaNoInt name="IBRION" description = "Determines how the ions are updated and moved">2</WaNoInt>
<WaNoInt name="ISIF" description= "Determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change in relaxation and molecular dynamics runs">3</WaNoInt>
<WaNoDropDown name="LREAL" description = "Determines whether the projection operators are evaluated in real-space or in reciprocal space.">
<Entry id="0" chosen="True">AUTO</Entry>
<Entry id="1">.FALSE.</Entry>
</WaNoDropDown>
<WaNoDropDown name="ALGO" description = "The ALGO tag is a convenient option to specify the electronic minimisation algorithm (as of VASP.4.5) and/or to select the type of GW calculations.">
<Entry id="0" chosen="True">NORMAL</Entry>
<Entry id="1">ALL</Entry>
<Entry id="2">FAST</Entry>
<Entry id="3">VERYFAST</Entry>
</WaNoDropDown>
<WaNoFloat name="POTIM" description = "Sets the time step (MD) or step width scaling (ionic relaxations).">0.25</WaNoFloat>
<WaNoString name="PREC" description = "Specifies the precision-mode">Normal</WaNoString>
<WaNoInt name="NCORE" description = "Determines the number of compute cores that work on an individual orbital">4</WaNoInt>
<WaNoDropDown name="GGA" description = "Functionals. vdw-DFT functionals are tested and available from VASP 5.3.1">
<Entry id="0" chosen="True">PE</Entry>
<Entry id="1">91</Entry>
<Entry id="2">PZ</Entry>
<Entry id="3">RP</Entry>
<Entry id="4">RE</Entry>
<Entry id="5">PS</Entry>
<Entry id="6">B3</Entry>
<Entry id="7">B5</Entry>
<Entry id="8">HSE03</Entry>
<Entry id="9">HSE06</Entry>
<Entry id="10">optPBE-vdw</Entry>
<Entry id="11">optB88-vdw</Entry>
<Entry id="12">optB86b-vdw</Entry>
<Entry id="13">SCAN+rVV10</Entry>
</WaNoDropDown>
<WaNoDropDown name="IVDW" description = "vdW corrections">
<Entry id="0" chosen="True">None</Entry>
<Entry id="1">D2</Entry>
<Entry id="2">D3</Entry>
<Entry id="3">D3BJ</Entry>
<Entry id="4">dDsC</Entry>
<Entry id="5">TSSCS</Entry>
<Entry id="6">TSHP</Entry>
<Entry id="7">MBDSC</Entry>
<Entry id="8">MBDFI</Entry>
</WaNoDropDown>
<WaNoBool name="MD">False</WaNoBool>
<WaNoDictBox name="CPMD" visibility_condition="%s == True" visibility_var_path="TABS.INCAR.MD">
<WaNoFloat name="TEBEG">300</WaNoFloat>
<WaNoFloat name="TEEND">300</WaNoFloat>
<WaNoInt name="NBLOCK">50</WaNoInt>
<WaNoDropDown name="Ensemble">
<Entry id="0" chosen="True">NVE</Entry>
<Entry id="1">NPT</Entry>
</WaNoDropDown>
</WaNoDictBox>
<WaNoBool name="SOC" description= "Spin-Orbit Coupling effects">False</WaNoBool>
<WaNoBool name="LWAVE" description= "This file determines whether the wavefunctions are written to the WAVECAR file at the end of a run">False</WaNoBool>
<WaNoBool name="LCHARG" description= "This file determines whether the charge densities (files CHGCAR and CHG) are written">False</WaNoBool>
</WaNoGroup>
<WaNoGroup name="KPOINTS">
<WaNoBool name="Kpoints_length">False</WaNoBool>
<WaNoInt name="Rk_length" visibility_condition="%s == True" visibility_var_path="TABS.KPOINTS.Kpoints_length">20</WaNoInt>
<WaNoBool name="Kpoints_Monkhorst">True</WaNoBool>
<WaNoMatrixFloat rows="2" cols="3" col_header="N1; N2; N3" row_header="divisions; shift" name="Monkhorst"
visibility_condition="%s == True" visibility_var_path="TABS.KPOINTS.Kpoints_Monkhorst">[[4,4,1], [0,0,0]]</WaNoMatrixFloat>
</WaNoGroup>
<WaNoGroup name="Analysis">
<WaNoBool name="DOS">False</WaNoBool>
<WaNoDictBox name="dos_calculation" visibility_condition="%s == True" visibility_var_path="TABS.Analysis.DOS">
<WaNoInt name="NEDOS" description="Specifies number of gridpoints on which the DOS is evaluated">6001</WaNoInt>
<WaNoInt name="LORBIT" description="Together with an appropriate RWIGS, determines whether the PROCAR or PROOUT files are written">10</WaNoInt>
<WaNoInt name="NSW" description = "Non-SC calculation">0</WaNoInt>
<WaNoInt name="IBRION" description = "No inonic movement">-1</WaNoInt>
<!-- <WaNoInt name="ISMEAR" description = "Determines how the partial occupancies fnk are set for each orbital">-5</WaNoInt> !-->
<WaNoString name="PREC" description = "Specifies the precision-mode">Accurate</WaNoString>
</WaNoDictBox>
<WaNoBool name="Band_Structure">False</WaNoBool>
<WaNoFile logical_filename="CHGCAR" visibility_condition="%s == True"
visibility_var_path="TABS.Analysis.Band_Structure" name="CHGCAR_file">load CHGCAR</WaNoFile>
<WaNoDictBox name="band" visibility_condition="%s == True" visibility_var_path="TABS.Analysis.Band_Structure">
<WaNoInt name="ICHARG" description="ICHARG determines how VASP constructs the initial charge density">11</WaNoInt>
<WaNoInt name="LORBIT" description="Together with an appropriate RWIGS, determines whether the PROCAR or PROOUT files are written">11</WaNoInt>
<WaNoInt name="NSW" description = "Non-SC calculation">0</WaNoInt>
<WaNoInt name="IBRION" description = "No inonic movement">-1</WaNoInt>
<WaNoString name="PREC" description = "Specifies the precision-mode">Accurate</WaNoString>
</WaNoDictBox>
<WaNoBool name="Bader">False</WaNoBool>
<WaNoDictBox name="Mesh" visibility_condition="%s == True" visibility_var_path="TABS.Analysis.Bader">
<WaNoInt name="NGXF">60</WaNoInt>
<WaNoInt name="NGYF">60</WaNoInt>
<WaNoInt name="NGZF">60</WaNoInt>
</WaNoDictBox>
</WaNoGroup>
<WaNoGroup name="Files-Run">
<WaNoDropDown name="prun_vasp">
<Entry id="0" chosen="True">vasp_std</Entry>
<Entry id="1">vasp_gam</Entry>
<Entry id="2">vasp_ncl</Entry>
</WaNoDropDown>
<WaNoString name="Title" description = "Name of the structure">title</WaNoString>
<WaNoFile logical_filename="POSCAR" name="POSCAR_file">/home/celso/Wanos_2020/DFT-VASP/POSCAR</WaNoFile>
<WaNoBool name="Import INCAR">False</WaNoBool>
<WaNoFile logical_filename="INCAR" visibility_condition="%s == True"
visibility_var_path="TABS.Files-Run.Import INCAR" name="INCAR_file">/home/celso/Wanos_2020/Test1/VASP_test/INCAR</WaNoFile>
<WaNoBool name="Import POTCAR">False</WaNoBool>
<WaNoFile logical_filename="POTCAR" visibility_condition="%s == True"
visibility_var_path="TABS.Files-Run.Import POTCAR" name="POTCAR_file">/home/celso/Wanos_2020/Test1/VASP_test/POTCAR</WaNoFile>
<WaNoBool name="Import KPOINTS">False</WaNoBool>
<WaNoFile logical_filename="KPOINTS" visibility_condition="%s == True"
visibility_var_path="TABS.Files-Run.Import KPOINTS" name="KPOINTS_file">/home/celso/Wanos_2020/Test1/VASP_test/KPOINTS</WaNoFile>
<WaNoBool name="Import KORINGA">False</WaNoBool>
<WaNoFile logical_filename="KORINGA" visibility_condition="%s == True"
visibility_var_path="TABS.Files-Run.Import KORINGA" name="KORINGA_file">KORINGA path file</WaNoFile>
</WaNoGroup>
<WaNoGroup name="Properties">
<WaNoBool name="properties">False</WaNoBool>
<WaNoMultipleOf visibility_condition="%s == True" visibility_var_path="TABS.Properties.properties" name="Var-properties">
<Element id="0">
<WaNoString name="var-name">total_energy</WaNoString>
</Element>
</WaNoMultipleOf>
<WaNoBool name="Import Inputs">False</WaNoBool>
<WaNoFile logical_filename="Inputs.yml" visibility_condition="%s == True"
visibility_var_path="TABS.Properties.Import Inputs" name="inputs">inputs.yml</WaNoFile>
</WaNoGroup>
</WaNoTabs>
</WaNoRoot>
<WaNoExecCommand>
export NANOVER=V4
source $NANOMATCH/$NANOVER/local_anaconda/bin/activate
conda activate simstack_kit
python gen_POTCAR.py
python incar.py
python kpoints.py
bash run_vasp.sh
python get_properties.py
{% if wano["TABS"]["Files-Run"]["Import KORINGA"] %}
{{ "sed -i '1i ########################\' OUTCAR" }}
{{ "cat KORINGA OUTCAR > OUTCAR_temp" }}
{{ "mv OUTCAR_temp OUTCAR" }}
{% else %}
{% endif %}
</WaNoExecCommand>
<WaNoInputFiles>
<WaNoInputFile logical_filename="gen_POTCAR.py">gen_POTCAR.py</WaNoInputFile>
<WaNoInputFile logical_filename="incar.py">incar.py</WaNoInputFile>
<WaNoInputFile logical_filename="kpoints.py">kpoints.py</WaNoInputFile>
<WaNoInputFile logical_filename="vdw_kernel.bindat">vdw_kernel.bindat</WaNoInputFile>
<WaNoInputFile logical_filename="get_properties.py">get_properties.py</WaNoInputFile>
<WaNoInputFile logical_filename="report_template.body">report_template.body</WaNoInputFile>
</WaNoInputFiles>
<WaNoOutputFiles>
<WaNoOutputFile>OUTCAR</WaNoOutputFile>
<WaNoOutputFile>CONTCAR</WaNoOutputFile>
<WaNoOutputFile>CHGCAR</WaNoOutputFile>
<WaNoOutputFile>POTCAR</WaNoOutputFile>
<WaNoOutputFile>vasp_results.yml</WaNoOutputFile>
</WaNoOutputFiles>
</WaNoTemplate>