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mirror of https://github.com/triqs/dft_tools synced 2024-12-14 00:13:44 +01:00

[transport] Added new test case for transport code, some other minor changes

This commit is contained in:
Manuel Zingl 2014-11-26 14:22:07 +01:00 committed by Priyanka Seth
parent e1b8c4757b
commit 5c1783f692
7 changed files with 7258 additions and 0 deletions

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10
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7.4074074625968933E-002

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Title
Bravais Matrix:
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
ATOMIC POSITIONS:
1 3.63025000 3.63025000 3.63025000
2 0.00000000 0.00000000 0.00000000
3 3.63025000 0.00000000 0.00000000
4 0.00000000 3.63025000 0.00000000
5 0.00000000 0.00000000 3.63025000
PGLSYM: THE CRYSTAL SYSTEM IS CUBIC
PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48
PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 48
PGBSYM: SPACE GROUP IS SYMMORPHIC
PGBSYM: SPACE GROUP CONTAINS INVERSION
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DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Title
1 3.6302500 3.6302500 3.6302500
2 10.8907500 3.6302500 3.6302500
3 3.6302500 10.8907500 3.6302500
4 3.6302500 3.6302500 10.8907500
Sr : 4 Atoms, Index 1 to 4
5 0.0000000 0.0000000 0.0000000
6 7.2605000 0.0000000 0.0000000
7 0.0000000 7.2605000 0.0000000
8 0.0000000 0.0000000 7.2605000
V : 4 Atoms, Index 5 to 8
9 3.6302500 0.0000000 0.0000000
10 10.8907500 0.0000000 0.0000000
11 3.6302500 7.2605000 0.0000000
12 3.6302500 0.0000000 7.2605000
13 0.0000000 3.6302500 0.0000000
14 7.2605000 3.6302500 0.0000000
15 0.0000000 10.8907500 0.0000000
16 0.0000000 3.6302500 7.2605000
17 0.0000000 0.0000000 3.6302500
18 7.2605000 0.0000000 3.6302500
19 0.0000000 7.2605000 3.6302500
20 0.0000000 0.0000000 10.8907500
O : 12 Atoms, Index 9 to 20
number of atoms: 20
ATOM: 1
Sr operation # 1 1
Sr operation # 2 -1
Sr operation # 3 2 || x
Sr operation # 4 2 || y
Sr operation # 5 2 || z
Sr operation # 6 m n z
Sr operation # 7 m n y
Sr operation # 8 m n x
Sr operation # 9 4 || x
Sr operation # 10 4 || y
Sr operation # 11 4 || z
Sr operation # 12 m n 110
Sr operation # 13 m n -110
Sr operation # 14 m n 101
Sr operation # 15 m n 011
Sr operation # 16 m n -101
Sr operation # 17 m n 0-11
Sr operation # 18 2 || 110
Sr operation # 19 2 || -110
Sr operation # 20 2 || 101
Sr operation # 21 2 || 011
Sr operation # 22 2 || -101
Sr operation # 23 2 || 0-11
Sr operation # 24 3 || 111
Sr operation # 25 3 || 11-1
Sr operation # 26 3 || -111
Sr operation # 27 3 || 1-11
Sr operation # 28 S6 || 111
Sr operation # 29 S6 || -1-11
Sr operation # 30 S6 || 1-1-1
Sr operation # 31 S6 || 1-11
Sr operation # 32 S4 || x
Sr operation # 33 S4 || y
Sr operation # 34 S4 || z
Sr operation # 35 4 || x
Sr operation # 36 4 || y
Sr operation # 37 4 || z
Sr operation # 38 3 || 111
Sr operation # 39 3 || 11-1
Sr operation # 40 3 || -111
Sr operation # 41 3 || 1-11
Sr operation # 42 S6 || 111
Sr operation # 43 S6 || -1-11
Sr operation # 44 S6 || 1-1-1
Sr operation # 45 S6 || 1-11
Sr operation # 46 S4 || x
Sr operation # 47 S4 || y
Sr operation # 48 S4 || z
pointgroup is m3m (pos. iatnr!!)
axes should be: any
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 0.0000 0.0000 0.0000 0
LOCAL ROT MATRIX: NEW OLD
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 4 0 4 4 6 0 6 4
==============================================
ATOM: 2
V operation # 1 1
V operation # 2 -1
V operation # 3 2 || x
V operation # 4 2 || y
V operation # 5 2 || z
V operation # 6 m n z
V operation # 7 m n y
V operation # 8 m n x
V operation # 9 4 || x
V operation # 10 4 || y
V operation # 11 4 || z
V operation # 12 m n 110
V operation # 13 m n -110
V operation # 14 m n 101
V operation # 15 m n 011
V operation # 16 m n -101
V operation # 17 m n 0-11
V operation # 18 2 || 110
V operation # 19 2 || -110
V operation # 20 2 || 101
V operation # 21 2 || 011
V operation # 22 2 || -101
V operation # 23 2 || 0-11
V operation # 24 3 || 111
V operation # 25 3 || 11-1
V operation # 26 3 || -111
V operation # 27 3 || 1-11
V operation # 28 S6 || 111
V operation # 29 S6 || -1-11
V operation # 30 S6 || 1-1-1
V operation # 31 S6 || 1-11
V operation # 32 S4 || x
V operation # 33 S4 || y
V operation # 34 S4 || z
V operation # 35 4 || x
V operation # 36 4 || y
V operation # 37 4 || z
V operation # 38 3 || 111
V operation # 39 3 || 11-1
V operation # 40 3 || -111
V operation # 41 3 || 1-11
V operation # 42 S6 || 111
V operation # 43 S6 || -1-11
V operation # 44 S6 || 1-1-1
V operation # 45 S6 || 1-11
V operation # 46 S4 || x
V operation # 47 S4 || y
V operation # 48 S4 || z
pointgroup is m3m (pos. iatnr!!)
axes should be: any
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 0.0000 0.0000 0.0000 0
LOCAL ROT MATRIX: NEW OLD
1.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 4 0 4 4 6 0 6 4
==============================================
ATOM: -3
O operation # 1 1
O operation # 2 -1
O operation # 3 2 || x
O operation # 4 2 || y
O operation # 5 2 || z
O operation # 6 m n z
O operation # 7 m n y
O operation # 8 m n x
O operation # 9 4 || x
O operation # 15 m n 011
O operation # 17 m n 0-11
O operation # 21 2 || 011
O operation # 23 2 || 0-11
O operation # 32 S4 || x
O operation # 35 4 || x
O operation # 46 S4 || x
pointgroup is 4/mmm (neg. iatnr!!)
axes should be: 4 || z, m n z, m n x
z-rotation vector: 1.0000 0.0000 0.0000
y-rotation vector: 0.0000 1.0000 0.0000 2
LOCAL ROT MATRIX: NEW OLD
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000
lm: 0 0 2 0 4 0 4 4 6 0 6 4
==============================================

6341
test/SrVO3.pmat Normal file

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test/SrVO3.struct Normal file
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Title
P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
MODE OF CALC=RELA unit=bohr
7.260500 7.260500 7.260500 90.000000 90.000000 90.000000
ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 3 ISPLIT=-2
-3: X=0.00000000 Y=0.50000000 Z=0.00000000
-3: X=0.00000000 Y=0.00000000 Z=0.50000000
O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
48 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
3
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
4
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
5
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
6
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
7
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
8
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
9
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
10
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
11
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
12
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
13
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
14
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
15
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
16
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
17
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
18
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
19
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
20
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
21
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
22
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
23
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
24
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
25
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
26
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
27
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
28
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
29
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
30
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
31
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
32
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
33
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
34
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
35
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
36
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
37
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
38
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
39
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
40
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
41
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
42
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
43
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
44
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
45
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
46
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
47
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48

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################################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
################################################################################
from numpy import *
from pytriqs.applications.dft.converters.wien2k_converter import *
from pytriqs.applications.dft.sumk_dft import *
from pytriqs.applications.dft.sumk_dft_tools import *
beta = 40
Converter = Wien2kConverter(filename='SrVO3', repacking=True)
Converter.convert_dmft_input()
Converter.convert_transport_input()
Converter.convert_parproj_input()
SK = SumkDFTTools(hdf_file='SrVO3.h5', use_dft_blocks=True)
ar = HDFArchive('SrVO3_Sigma.h5', 'a')
Sigma = ar['dmft_transp_output']['Sigma']
SK.put_Sigma(Sigma_imp = [Sigma])
del ar
SK.transport_distribution(dir_list=[(0,0)], broadening=0.0, energywindow=[-0.3,0.3], Om_mesh=[0.00, 0.02] , beta=beta, DFT_only=False, save_hdf=False)
SK.hdf_file = 'srvo3_transp.output.h5'
SK.conductivity_and_seebeck(beta=beta, read_hdf=False, res_subgrp='results')