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Reset Semi-Empirical tests for FULL_GRID k-points

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svn-origin-rev: 16397
This commit is contained in:
Jürg Hutter 2015-12-02 13:02:52 +00:00
parent 91f2e4d2d9
commit 2c04fd3786
10 changed files with 11 additions and 11 deletions
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2
tests/DFTB/regtest-nonscc/si_kp1.inp
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@ -27,7 +27,7 @@
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
VERBOSE T
PARALLEL_GROUP_SIZE 0
&END KPOINTS

2
tests/DFTB/regtest-nonscc/si_kp2.inp
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@ -30,7 +30,7 @@
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
VERBOSE F
&END KPOINTS
&END DFT

2
tests/DFTB/regtest-scc/TEST_FILES
View file

@ -54,5 +54,5 @@ h2o-atprop2.inp 1 8e-09 -131.67997131801212
h2o-atprop3.inp 1 8e-09 -131.33363546896408
#
c_kp1.inp 1 1.0E-14 -13.76936383448730
c_kp2.inp 1 7e-14 -13.76818484135228
c_kp2.inp 1 7e-14 -13.76786043591555
#EOF

2
tests/DFTB/regtest-scc/c_kp1.inp
View file

@ -35,7 +35,7 @@
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
VERBOSE F
&END KPOINTS
&END DFT

2
tests/DFTB/regtest-scc/c_kp2.inp
View file

@ -36,7 +36,7 @@
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
VERBOSE F
&END KPOINTS
&END DFT

2
tests/DFTB/regtest-scc/h2o_disp1.inp
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@ -143,5 +143,5 @@
&GLOBAL
PROJECT h2o
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL LOW
PRINT_LEVEL HIGH
&END GLOBAL

4
tests/SCPTB/regtest-1/si_3.inp
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@ -22,9 +22,9 @@
&END SCF
&KPOINTS
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY OFF
SYMMETRY ON
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
VERBOSE T
PARALLEL_GROUP_SIZE 0
&END KPOINTS

2
tests/SCPTB/regtest-1/si_kp1.inp
View file

@ -23,7 +23,7 @@
SCHEME MONKHORST-PACK 4 4 4
SYMMETRY ON
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
VERBOSE T
PARALLEL_GROUP_SIZE 0
&END KPOINTS

2
tests/SCPTB/regtest-1/si_kp2.inp
View file

@ -23,7 +23,7 @@
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
VERBOSE F
&END KPOINTS
&END DFT

2
tests/SCPTB/regtest-1/si_kp3.inp
View file

@ -23,7 +23,7 @@
SCHEME MONKHORST-PACK 2 2 2
SYMMETRY ON
EPS_GEO 1.e-8
FULL_GRID OFF
FULL_GRID ON
VERBOSE F
&END KPOINTS
&END DFT