Commit 0e1b90b8 by Francois Gygi

add si4gs si4cg


git-svn-id: http://qboxcode.org/svn/qb/trunk@1176 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 404f1c9c
include ../Makefile.inc
all: test.r
clean:
rm -f test.r test.xml
test.r: test.i
$(QBOX_CMD) $^ > $@
../potentials/Si_VBC_LDA-1.0.xml
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../../xml/sample.xsd
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../../xml/species.xsd
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# Si4 geometry optimization
load ../si4gs/test.xml
set wf_dyn PSDA
set ecutprec 2
set atoms_dyn CG
run 50 5
save test.xml
include ../Makefile.inc
all: test.r
clean:
rm -f test.r test.xml
test.r: test.i
$(QBOX_CMD) $^ > $@
../potentials/Si_VBC_LDA-1.0.xml
\ No newline at end of file
../../xml/sample.xsd
\ No newline at end of file
../../xml/species.xsd
\ No newline at end of file
# Si4 ground state
set cell 16 0 0 0 16 0 0 0 16
species silicon Si_VBC_LDA-1.0.xml
atom Si1 silicon 3.700 0.000 0.000
atom Si2 silicon 0.000 2.200 0.000
atom Si3 silicon -3.700 0.000 0.000
atom Si4 silicon 0.000 -2.200 0.000
set ecut 6
set wf_dyn PSDA
set ecutprec 2
randomize_wf
run 0 200
save test.xml
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