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nomad-lab
parser-exciting
Commits
2016ebf5
Commit
2016ebf5
authored
Jun 11, 2018
by
Pardini, Lorenzo (lopa)
Browse files
deleted unnecessary files
parent
b0119f62
Changes
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test/examples/Be_opt.zip
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b0119f62
File deleted
test/examples/Be_opt/1-VOL.xml
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b0119f62
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>
Be: Lattice optimization
</title>
<structure
speciespath=
"/home1/pardini/carbon/exciting/species"
>
<crystal
scale=
"4.300"
>
<basevect>
1.0105531105896064 0.0000000000000000 0.0000000000000000
</basevect>
<basevect>
-0.5052765552948032 0.8751646618196081 0.0000000000000000
</basevect>
<basevect>
0.0000000000000000 0.0000000000000000 1.5158296658844095
</basevect>
</crystal>
<species
speciesfile=
"Be.xml"
rmt=
"1.95"
>
<atom
coord=
"0.66666667 0.33333333 0.75000000"
/>
<atom
coord=
"0.33333333 0.66666667 0.25000000"
/>
</species>
</structure>
<groundstate
ngridk=
"6 6 4"
xctype=
"GGA_PBE_SOL"
>
</groundstate>
<relax/>
</input>
test/examples/Be_opt/1-VOL/BM-optimized.xml
deleted
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b0119f62
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>
Be: Lattice optimization
</title>
<structure
speciespath=
"/home1/pardini/carbon/exciting/species"
>
<crystal
scale=
"4.300"
>
<basevect>
1.0105531105896064 0.0000000000000000 0.0000000000000000
</basevect>
<basevect>
-0.5052765552948032 0.8751646618196081 0.0000000000000000
</basevect>
<basevect>
0.0000000000000000 0.0000000000000000 1.5158296658844095
</basevect>
</crystal>
<species
speciesfile=
"Be.xml"
rmt=
"1.95"
>
<atom
coord=
"0.66666667 0.33333333 0.75000000"
/>
<atom
coord=
"0.33333333 0.66666667 0.25000000"
/>
</species>
</structure>
<groundstate
ngridk=
"6 6 4"
xctype=
"GGA_PBE_SOL"
>
</groundstate>
<relax/>
</input>
test/examples/Be_opt/1-VOL/BM_eos.eps
deleted
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b0119f62
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test/examples/Be_opt/1-VOL/BM_eos.out
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b0119f62
=== Birch-Murnaghan eos =========================
Fit accuracy:
Log(Final residue in [Ha]): -6.04
Final parameters:
E_min = -29.36096 [Ha]
V_min = 106.5871 [Bohr^3]
B_0 = 121.949 [GPa]
B' = 3.553
=================================================
Volume E_dft-E_eos Pressure [GPa]
94.2633 +0.00000009 +18.615
98.7043 -0.00000040 +10.735
103.2857 +0.00000065 +4.057
108.0004 -0.00000046 -1.569
112.8597 +0.00000012 -6.298
test/examples/Be_opt/1-VOL/BM_eos.png
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b0119f62
43.7 KB
test/examples/Be_opt/1-VOL/INFO_VOL
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b0119f62
Space-group number = 194
Structure type = Hexagonal I
Maximum physical strain = 0.03
Number of distorted structures = 5
test/examples/Be_opt/1-VOL/energy-vs-volume
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b0119f62
94.2632606664 -29.35740726
98.7042714081 -29.3596036
103.285720726 -29.36073709
108.000404565 -29.3609224
112.859709927 -29.36025869
test/examples/Be_opt/1-VOL/vol-Parameters
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VOL, Deformation Matrix =
[ 1+eps 0 0 ]
[ 0 1+eps 0 ]
[ 0 0 1+eps ]
vol_01, Physical strain = -0.03
V1 --=> 0.9700000000000000 0.0000000000000000 0.0000000000000000
V2 --=> -0.4850000000000000 0.8400446380000000 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.4550000000000001
vol_02, Physical strain = -0.015
V1 --=> 0.9850000000000000 0.0000000000000000 0.0000000000000000
V2 --=> -0.4925000000000000 0.8530350189999999 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.4775000000000000
vol_03, Physical strain = 1e-05
V1 --=> 1.0000100000000001 0.0000000000000000 0.0000000000000000
V2 --=> -0.5000050000000000 0.8660340602540000 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.5000150000000001
vol_04, Physical strain = 0.015
V1 --=> 1.0149999999999999 0.0000000000000000 0.0000000000000000
V2 --=> -0.5075000000000000 0.8790157809999999 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.5225000000000000
vol_05, Physical strain = 0.03
V1 --=> 1.0300000000000000 0.0000000000000000 0.0000000000000000
V2 --=> -0.5150000000000000 0.8920061619999999 0.0000000000000000
V3 --=> 0.0000000000000000 0.0000000000000000 1.5449999999999999
Distorted parameters: END
test/examples/Be_opt/1-VOL/vol-xml/input.xml
deleted
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b0119f62
<input>
<title>
Be: Lattice optimization
</title>
<structure
speciespath=
"/home1/pardini/carbon/exciting/species"
>
<crystal
scale=
"4.300"
>
<basevect>
1.00000000 0.00000000 0.00000000
</basevect>
<basevect>
-0.50000000 0.86602540 0.00000000
</basevect>
<basevect>
0.00000000 0.00000000 1.50000000
</basevect>
</crystal>
<species
speciesfile=
"Be.xml"
rmt=
"1.95"
>
<atom
coord=
"0.66666667 0.33333333 0.75000000"
/>
<atom
coord=
"0.33333333 0.66666667 0.25000000"
/>
</species>
</structure>
<groundstate
ngridk=
"6 6 4"
xctype=
"GGA_PBE_SOL"
>
</groundstate>
<relax/>
</input>
test/examples/Be_opt/1-VOL/vol-xml/vol_01.xml
deleted
100644 → 0
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b0119f62
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>
Be: Lattice optimization
</title>
<structure
speciespath=
"/home1/pardini/carbon/exciting/species"
>
<crystal
scale=
"4.300"
>
<basevect>
0.9700000000000000 0.0000000000000000 0.0000000000000000
</basevect>
<basevect>
-0.4850000000000000 0.8400446380000000 0.0000000000000000
</basevect>
<basevect>
0.0000000000000000 0.0000000000000000 1.4550000000000001
</basevect>
</crystal>
<species
speciesfile=
"Be.xml"
rmt=
"1.95"
>
<atom
coord=
"0.66666667 0.33333333 0.75000000"
/>
<atom
coord=
"0.33333333 0.66666667 0.25000000"
/>
</species>
</structure>
<groundstate
ngridk=
"6 6 4"
xctype=
"GGA_PBE_SOL"
>
</groundstate>
<relax/>
</input>
test/examples/Be_opt/1-VOL/vol-xml/vol_02.xml
deleted
100644 → 0
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b0119f62
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>
Be: Lattice optimization
</title>
<structure
speciespath=
"/home1/pardini/carbon/exciting/species"
>
<crystal
scale=
"4.300"
>
<basevect>
0.9850000000000000 0.0000000000000000 0.0000000000000000
</basevect>
<basevect>
-0.4925000000000000 0.8530350189999999 0.0000000000000000
</basevect>
<basevect>
0.0000000000000000 0.0000000000000000 1.4775000000000000
</basevect>
</crystal>
<species
speciesfile=
"Be.xml"
rmt=
"1.95"
>
<atom
coord=
"0.66666667 0.33333333 0.75000000"
/>
<atom
coord=
"0.33333333 0.66666667 0.25000000"
/>
</species>
</structure>
<groundstate
ngridk=
"6 6 4"
xctype=
"GGA_PBE_SOL"
>
</groundstate>
<relax/>
</input>
test/examples/Be_opt/1-VOL/vol-xml/vol_03.xml
deleted
100644 → 0
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b0119f62
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>
Be: Lattice optimization
</title>
<structure
speciespath=
"/home1/pardini/carbon/exciting/species"
>
<crystal
scale=
"4.300"
>
<basevect>
1.0000100000000001 0.0000000000000000 0.0000000000000000
</basevect>
<basevect>
-0.5000050000000000 0.8660340602540000 0.0000000000000000
</basevect>
<basevect>
0.0000000000000000 0.0000000000000000 1.5000150000000001
</basevect>
</crystal>
<species
speciesfile=
"Be.xml"
rmt=
"1.95"
>
<atom
coord=
"0.66666667 0.33333333 0.75000000"
/>
<atom
coord=
"0.33333333 0.66666667 0.25000000"
/>
</species>
</structure>
<groundstate
ngridk=
"6 6 4"
xctype=
"GGA_PBE_SOL"
>
</groundstate>
<relax/>
</input>
test/examples/Be_opt/1-VOL/vol-xml/vol_04.xml
deleted
100644 → 0
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b0119f62
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>
Be: Lattice optimization
</title>
<structure
speciespath=
"/home1/pardini/carbon/exciting/species"
>
<crystal
scale=
"4.300"
>
<basevect>
1.0149999999999999 0.0000000000000000 0.0000000000000000
</basevect>
<basevect>
-0.5075000000000000 0.8790157809999999 0.0000000000000000
</basevect>
<basevect>
0.0000000000000000 0.0000000000000000 1.5225000000000000
</basevect>
</crystal>
<species
speciesfile=
"Be.xml"
rmt=
"1.95"
>
<atom
coord=
"0.66666667 0.33333333 0.75000000"
/>
<atom
coord=
"0.33333333 0.66666667 0.25000000"
/>
</species>
</structure>
<groundstate
ngridk=
"6 6 4"
xctype=
"GGA_PBE_SOL"
>
</groundstate>
<relax/>
</input>
test/examples/Be_opt/1-VOL/vol-xml/vol_05.xml
deleted
100644 → 0
View file @
b0119f62
<?xml version='1.0' encoding='UTF-8'?>
<input>
<title>
Be: Lattice optimization
</title>
<structure
speciespath=
"/home1/pardini/carbon/exciting/species"
>
<crystal
scale=
"4.300"
>
<basevect>
1.0300000000000000 0.0000000000000000 0.0000000000000000
</basevect>
<basevect>
-0.5150000000000000 0.8920061619999999 0.0000000000000000
</basevect>
<basevect>
0.0000000000000000 0.0000000000000000 1.5449999999999999
</basevect>
</crystal>
<species
speciesfile=
"Be.xml"
rmt=
"1.95"
>
<atom
coord=
"0.66666667 0.33333333 0.75000000"
/>
<atom
coord=
"0.33333333 0.66666667 0.25000000"
/>
</species>
</structure>
<groundstate
ngridk=
"6 6 4"
xctype=
"GGA_PBE_SOL"
>
</groundstate>
<relax/>
</input>
test/examples/Be_opt/1-VOL/vol_01/BONDLENGTH.OUT
deleted
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b0119f62
Distance between is = 1 (Be), ia = 1 and
is = 1 (Be), ia = 1 : 0.000000000
is = 1 (Be), ia = 2 : 3.947787764
Distance between is = 1 (Be), ia = 2 and
is = 1 (Be), ia = 1 : 3.947787764
is = 1 (Be), ia = 2 : 0.000000000
test/examples/Be_opt/1-VOL/vol_01/Be.xml
deleted
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b0119f62
<?xml version="1.0" encoding="UTF-8"?>
<spdb
xsi:noNamespaceSchemaLocation=
"../../xml/species.xsd"
xmlns:xsi=
"http://www.w3.org/2001/XMLSchema-instance"
>
<sp
chemicalSymbol=
"Be"
name=
"beryllium"
z=
"-4.00000"
mass=
"16428.20279"
>
<muffinTin
rmin=
"0.100000E-04"
radius=
"1.4500"
rinf=
"22.8059"
radialmeshPoints=
"250"
/>
<atomicState
n=
"1"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"2"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"false"
/>
<basis>
<default
type=
"lapw"
trialEnergy=
"0.1500"
searchE=
"false"
/>
<custom
l=
"0"
type=
"apw+lo"
trialEnergy=
"0.1500"
searchE=
"true"
/>
</basis>
</sp>
</spdb>
test/examples/Be_opt/1-VOL/vol_01/Be_scf.xml
deleted
100644 → 0
View file @
b0119f62
<?xml version="1.0" encoding="UTF-8"?>
<spdb
xsi:noNamespaceSchemaLocation=
"../../xml/species.xsd"
xmlns:xsi=
"http://www.w3.org/2001/XMLSchema-instance"
>
<sp
chemicalSymbol=
"Be"
name=
"beryllium"
z=
"-4.00000"
mass=
"16428.20279"
>
<muffinTin
rmin=
"0.100000E-04"
radius=
"1.9500"
rinf=
"22.8059"
radialmeshPoints=
"250"
/>
<atomicState
n=
"1"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"true"
/>
<atomicState
n=
"2"
l=
"0"
kappa=
"1"
occ=
"2.00000"
core=
"false"
/>
<basis>
<default>
<wf
matchingOrder=
"0"
trialEnergy=
"0.1500"
searchE=
"false"
/>
</default>
<custom
l=
"0"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.2525"
searchE=
"true"
/>
</custom>
<lo
l=
"0"
>
<wf
matchingOrder=
"0"
trialEnergy=
"0.2525"
searchE=
"true"
/>
<wf
matchingOrder=
"1"
trialEnergy=
"0.2525"
searchE=
"true"
/>
</lo>
</basis>
<!-- This file was automatically generated-->
<!-- Default linearization energies have been replaced by that -->
<!-- found using findlinentype='Wigner_Seitz' method -->
</sp>
</spdb>
test/examples/Be_opt/1-VOL/vol_01/DFSCFMAX.OUT
deleted
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View file @
b0119f62
0.00000000000
0.00000000000
0.00000000000
0.00000000000
0.00000000000
0.00000000000
0.00000000000
0.00000000000
0.00000000000
test/examples/Be_opt/1-VOL/vol_01/EFERMI.OUT
deleted
100644 → 0
View file @
b0119f62
0.2621377707
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