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fleur
Commit df09adc2 authored by Daniel Wortmann's avatar Daniel Wortmann
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Added a few additional tests

parent f88c3819
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Showing with 9005 additions and 8 deletions
tests/CMakeLists.txt
View file @ df09adc2
enable_testing()
# all the following lines should have the following structure:
#add_test(TESTNAME ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl TESTDIR "${CMAKE_BINARY_DIR}/BINDIR MPIEXEC)
#where:
# TESTNAME is the name of the test (your choice)
# TESTDIR is the subdirectory of tests/tests in the source directory in which the test is defined
# BINDIR is the name of the executable to test (i.e. fleur or fleur_INVS or fleur_SOC or ...)
# MPIEXEC (optional) is the additional stuff you have to add to start an MPI programm
set(Testdirs CuBulk Fe_1l Fe-Atom CuBand CuDOS Fe_bct_LO Fe_bct NiO_ldau PTO Fe_fcc)
set(Testdirs_INVS CuBulk Fe_1l Fe-Atom CuBand CuDOS)
set(Testdirs_SOC Bi2Te3 Fe_1l_SOC PTO-SOC Fe_bct_SOC)
#The serial tests
if (${Fleur_uses_serial})
#tests of fleur
foreach(test ${Testdirs})
add_test(${test} ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur")
endforeach(test)
#test of fleur_INVS
foreach(test ${Testdirs_INVS})
add_test("I:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_INVS")
endforeach(test)
#test of fleur_SOC
foreach(test ${Testdirs_SOC})
add_test("S:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_SOC")
endforeach(test)
endif()
#The parallel tests
if (${Fleur_uses_MPI})
#tests of fleur
foreach(test ${Testdirs})
add_test("MPI-${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_MPI")
endforeach(test)
#test of fleur_INVS
foreach(test ${Testdirs_INVS})
add_test("MPI-I:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_INVS_MPI")
endforeach(test)
#test of fleur_SOC
foreach(test ${Testdirs_SOC})
add_test("MPI-S:${test}" ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl ${test} "${CMAKE_BINARY_DIR}/fleur_SOC_MPI")
endforeach(test)
endif()
add_test(CuBulk ${CMAKE_CURRENT_SOURCE_DIR}/tests/test.pl CuBulk "${CMAKE_BINARY_DIR}/fleur")
tests/tests/Bi2Te3/files/enpara 0 → 100644
View file @ df09adc2
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 -0.12563 0.07858 0.08105 0.05099 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 2 -0.12578 0.07607 0.08223 0.05263 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 3 -0.12563 0.07858 0.08105 0.05099 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 4 -0.12578 0.07608 0.08223 0.05263 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 5 -0.12563 0.07858 0.08105 0.05099 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 6 -0.12578 0.07608 0.08223 0.05263 change: TTTT skiplo: 5
--> lo -0.58798
--> change T
--> 7 -0.17784 0.11045 0.06521 0.03096 change: TTTT skiplo: 0
--> 8 -0.17784 0.11045 0.06521 0.03096 change: TTTT skiplo: 0
--> 9 -0.17784 0.11045 0.06521 0.03096 change: TTTT skiplo: 0
--> 10 -0.17554 0.10941 0.05853 0.02617 change: TTTT skiplo: 0
--> 11 -0.17421 0.10825 0.05721 0.03172 change: TTTT skiplo: 0
--> 12 -0.17554 0.10941 0.05853 0.02617 change: TTTT skiplo: 0
--> 13 -0.17421 0.10825 0.05721 0.03172 change: TTTT skiplo: 0
--> 14 -0.17554 0.10941 0.05853 0.02617 change: TTTT skiplo: 0
--> 15 -0.17421 0.10825 0.05721 0.03172 change: TTTT skiplo: 0
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 -0.11570 0.07701 0.08203 0.05289 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 2 -0.11554 0.07950 0.08088 0.05137 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 3 -0.11570 0.07701 0.08203 0.05289 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 4 -0.11554 0.07950 0.08088 0.05137 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 5 -0.11570 0.07701 0.08204 0.05289 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 6 -0.11554 0.07950 0.08088 0.05137 change: TTTT skiplo: 5
--> lo -0.56146
--> change T
--> 7 -0.17778 0.11081 0.06752 0.03453 change: TTTT skiplo: 0
--> 8 -0.17778 0.11081 0.06752 0.03453 change: TTTT skiplo: 0
--> 9 -0.17778 0.11081 0.06752 0.03453 change: TTTT skiplo: 0
--> 10 -0.17410 0.10898 0.05860 0.03527 change: TTTT skiplo: 0
--> 11 -0.17540 0.11004 0.06021 0.02995 change: TTTT skiplo: 0
--> 12 -0.17410 0.10898 0.05860 0.03527 change: TTTT skiplo: 0
--> 13 -0.17540 0.11004 0.06021 0.02995 change: TTTT skiplo: 0
--> 14 -0.17410 0.10898 0.05860 0.03527 change: TTTT skiplo: 0
--> 15 -0.17540 0.11004 0.06021 0.02995 change: TTTT skiplo: 0
tests/tests/Bi2Te3/files/fleur_times 0 → 100644
View file @ df09adc2
Minimal timing printed(s): 0.750000000000000
0 Total Run 150.00sec= 0h 2min 30.00sec -> 100.0%
0 measured in submodules: 33.00 sec = 0 h 0 min 33.00
1 preparation:stars,lattice harm 1.00sec= 0h 0min 1.00sec -> 0.7%
1 generation of potential 32.00sec= 0h 0min 32.00sec -> 21.3%
1 measured in submodules: 0.00 sec = 0 h 0 min 0.00
-------------------------------------------------
Total timings:
0 Total Run 150.00sec= 0h 2min 30.00sec -> 100.0%
0 measured in submodules: 33.00 sec = 0 h 0 min 33.00
1 preparation:stars,lattice harm 1.00sec= 0h 0min 1.00sec -> 0.7%
1 generation of potential 32.00sec= 0h 0min 32.00sec -> 21.3%
1 measured in submodules: 0.00 sec = 0 h 0 min 0.00
2 cdntot 0.00sec= 0h 0min 0.00sec -> 0.0%
2 measured in submodules: 0.00 sec = 0 h 0 min 0.00
3 MT 0.00sec= 0h 0min 0.00sec -> 0.0%
3 pwint_all 0.00sec= 0h 0min 0.00sec -> 0.0%
1 cdntot 0.00sec= 0h 0min 0.00sec -> 0.0%
1 measured in submodules: 0.00 sec = 0 h 0 min 0.00
2 MT 0.00sec= 0h 0min 0.00sec -> 0.0%
2 pwint_all 0.00sec= 0h 0min 0.00sec -> 0.0%
tests/tests/Bi2Te3/files/inp 0 → 100644
View file @ df09adc2
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
FLEUR input generated with ASE
hx3 p3 ,invs=F,zrfs=F,invs2=F,jspins=2,l_noco=F,l_J=F
8.28833805
57.63097255 57.63097255 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
15
**********************************
Bi 83 19 10 681 2.830000 0.019000
1,force =T,nlo= 1,llo=2
0.000000 0.000000 0.4
**********************************
Bi 83 19 10 681 2.830000 0.019000
1,force =T,nlo= 1,llo=2
0.000000 0.000000 -0.4
**********************************
Bi 83 19 10 681 2.830000 0.019000
1,force =T,nlo= 1,llo=2
-1/3 1/3 -4/15
**********************************
Bi 83 19 10 681 2.830000 0.019000
1,force =T,nlo= 1,llo=2
-1/3 1/3 -1/15
**********************************
Bi 83 19 10 681 2.830000 0.019000
1,force =T,nlo= 1,llo=2
1/3 -1/3 1/15
**********************************
Bi 83 19 10 681 2.830000 0.019000
1,force =T,nlo= 1,llo=2
1/3 -1/3 4/15
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
0.000000 0.000000 0.000000 5.000000
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
-1/3 1/3 1/3
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
1/3 -1/3 -1/3
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
0.000000 0.000000 1.047500 5.000000
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
0.000000 0.000000 -1.047500 5.000000
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
-1/3 1/3 -2.285833/5.000000
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
-1/3 1/3 0.619167/5.000000
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
1/3 -1/3 -0.619167/5.000000
**********************************
Te 52 14 10 681 2.830000 0.019000
1,force =T,nlo= 0,llo=
1/3 -1/3 2.285833/5.000000
**********************************
10.500000 8.800000
vchk=t,cdinf=t,pot8=F,gw=0,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=f
8 8 8 8 8 8 8 8 8 8 8 8 8 8 8
1 0
Window # 1
-0.80000 1.00000 144.0000
3.00000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=t,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 1.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
lflip=F 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111 111 111 111 111 111 111 111 111 111 111 111 111 111
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
nkpt= 1
tests/tests/Bi2Te3/files/kpts 0 → 100644
View file @ df09adc2
1 6.0000000000
-2.00000 4.00000 -2.00000 1.00000
tests/tests/Bi2Te3/files/time.info 0 → 100644
View file @ df09adc2
FLAPW7 time.info-file
preparation:stars,lattice harmonics,etc: 0.39 sec = 0 h 0 min 0.39 sec
ITERATION 1
psqpw: 1.43 sec = 0 h 0 min 1.43 sec
p int 0.00 sec = 0 h 0 min 0.00 sec
p mts 0.68 sec = 0 h 0 min 0.68 sec
generation of ex.-cor.potential in interstitial: 1.18 sec = 0 h 0 min 1.18 sec
generation of ex.-cor.potential in mt: 7.43 sec = 0 h 0 min 7.43 sec
generation of potential (total): 29.34 sec = 0 h 0 min 29.34 sec
EIGENVALUE PART (eigen):
tlmplm: 0.50 sec = 0 h 0 min 0.50 sec
generation of planewaves (apws): 0.00 sec = 0 h 0 min 0.00 sec
hsint: 0.04 sec = 0 h 0 min 0.04 sec
hssph(n):
spherical: 4.27 sec = 0 h 0 min 4.27 sec
non-spherical: 22.30 sec = 0 h 0 min 22.30 sec
hssphn (total): 26.59 sec = 0 h 0 min 26.59 sec
seclr4: 14.24 sec = 0 h 0 min 14.24 sec
outeig: 0.00 sec = 0 h 0 min 0.00 sec
SOC: spnorb : 0.08 sec = 0 h 0 min 0.08 sec
SOC: -help: 3.62 sec = 0 h 0 min 3.62 sec
SOC: -ham : 2.12 sec = 0 h 0 min 2.12 sec
SOC: -diag: 0.15 sec = 0 h 0 min 0.15 sec
SOC: alineso: 6.93 sec = 0 h 0 min 6.93 sec
generation of hamiltonian and diagonalization (total): 48.40 sec = 0 h 0 min 48.40 sec
determination of fermi energy: 0.00 sec = 0 h 0 min 0.00 sec
CHARGE DENSITY PART (cdngen):
cdnval:
pwden: 0.73 sec = 0 h 0 min 0.73 sec
readin: 0.02 sec = 0 h 0 min 0.02 sec
abcof: 2.90 sec = 0 h 0 min 2.90 sec
cdninf: 0.00 sec = 0 h 0 min 0.00 sec
rhomt: 0.00 sec = 0 h 0 min 0.00 sec
rhonmt: 0.52 sec = 0 h 0 min 0.52 sec
sum of charge in spheres: 0.32 sec = 0 h 0 min 0.32 sec
communication : 0.00 sec = 0 h 0 min 0.00 sec
cdnval (total): 22.84 sec = 0 h 0 min 22.84 sec
qpw_to_nmt: 14.87 sec = 0 h 0 min 14.87 sec
qpw_to_nmt: 15.01 sec = 0 h 0 min 15.01 sec
generation of new charge density (total) 53.73 sec = 0 h 0 min 53.73 sec
determination of total energy: 0.01 sec = 0 h 0 min 0.01 sec
mixing: 0.49 sec = 0 h 0 min 0.49 sec
ITERATION (total): 131.97 sec = 0 h 2 min 11.97 sec
tests/tests/Bi2Te3/test.desc 0 → 100644
View file @ df09adc2
$test_name="Bi2Te3 with magnetisation";
$test_code="Fleur";
%test_requirements=("SOC",1,"complex",1);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run a single iteration and test for ef, total energy and orbital moment
Uses: SOC,LOs
EOF
;
tests/tests/Bi2Te3/test.run1 0 → 100644
View file @ df09adc2
#juDFT Testscript
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/Bi2Te3/test.run2 0 → 100644
View file @ df09adc2
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/kpts",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 1 is completed");
$result+=jt::test_grepnumber("$workdir/out","first approx. to ef",".*: *([^ ]*)",0.188,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-190662.846,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 15 ","mm 15 *([^ ]*)",-0.022,0.01);
jt::stageresult($workdir,$result,"2");
tests/tests/CuBand/files/enpara 0 → 100644
View file @ df09adc2
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
--> 2 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
tests/tests/CuBand/files/inp 0 → 100644
View file @ df09adc2
strho=F,film=f,dos=f,isec1=99,ndir= 0,secvar=F
FLEUR input generated with ASE
squ p4m ,invs=t,zrfs=t,invs2=T,jspins=1,l_noco=F,l_J=F
4.815397
6.81 6.81 0.97000000
pz non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
2
**********************************
Cu 29 7 12 935 2.200000 0.013000
1,force =T,nlo= 0,llo=
0.000000 0.000000 1.0 2.000000
**********************************
Cu 29 7 12 935 2.200000 0.013000
1,force =T,nlo= 0,llo=
1.000000 1.000000 0.000000 2.000000
**********************************
15.000000 10.000000
vchk=t,cdinf=f,pot8=F,gw=0,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
8 8
1 0
Window # 1
-0.80000 0.50000 22.00000
3.50000 =kmax
gauss=F 0.00100tria=f
0.000000 0.000000,l_soc=F,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=t
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
nkpt= 20
tests/tests/CuBand/files/kpts 0 → 100644
View file @ df09adc2
20 40.0000000000
0.00000 00.00000 0.00000 1.00000
1.00000 00.00000 0.00000 1.00000
2.00000 00.00000 0.00000 1.00000
3.00000 00.00000 0.00000 1.00000
4.00000 00.00000 0.00000 1.00000
5.00000 00.00000 0.00000 1.00000
6.00000 00.00000 0.00000 1.00000
7.00000 00.00000 0.00000 1.00000
8.00000 00.00000 0.00000 1.00000
9.00000 00.00000 0.00000 1.00000
10.00000 00.00000 0.00000 1.00000
11.00000 00.00000 0.00000 1.00000
12.00000 00.00000 0.00000 1.00000
13.00000 00.00000 0.00000 1.00000
14.00000 00.00000 0.00000 1.00000
15.00000 00.00000 0.00000 1.00000
16.00000 00.00000 0.00000 1.00000
17.00000 00.00000 0.00000 1.00000
18.00000 00.00000 0.00000 1.00000
19.00000 00.00000 0.00000 1.00000
tests/tests/CuBand/test.desc 0 → 100644
View file @ df09adc2
$test_name="Fleur Cu Bulk";
$test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 1 iteration and compare fermi-energy & total energy
EOF
;
tests/tests/CuBand/test.run1 0 → 100644
View file @ df09adc2
#juDFT Testscript
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/CuBand/test.run2 0 → 100644
View file @ df09adc2
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/band.1");
$result=jt::test_fileexists("$workdir/DOS.1");
$result+=jt::test_grepnumber("$workdir/DOS.1","9.40276","9.40276 (.....)",0.290,0.0001);
jt::stageresult($workdir,$result,"2");
tests/tests/CuDOS/files/enpara 0 → 100644
View file @ df09adc2
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
--> 2 0.22652 0.22652 0.21267 0.22652 change: TTTT skiplo: 0
tests/tests/CuDOS/files/inp 0 → 100644
View file @ df09adc2
strho=F,film=f,dos=T,isec1=99,ndir=-1,secvar=F
FLEUR input generated with ASE
squ p4m ,invs=t,zrfs=t,invs2=T,jspins=1,l_noco=F,l_J=F
4.815397
6.81 6.81 0.97000000
pz non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
2
**********************************
Cu 29 7 12 935 2.200000 0.013000
1,force =T,nlo= 0,llo=
0.000000 0.000000 1.0 2.000000
**********************************
Cu 29 7 12 935 2.200000 0.013000
1,force =T,nlo= 0,llo=
1.000000 1.000000 0.000000 2.000000
**********************************
15.000000 10.000000
vchk=t,cdinf=f,pot8=F,gw=0,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
8 8
1 0
Window # 1
-0.80000 0.50000 22.00000
3.50000 =kmax
gauss=F 0.00100tria=t
0.000000 0.000000,l_soc=F,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 1.00 -0.50
lflip=F 1 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111 111
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
nkpt= 20
tests/tests/CuDOS/files/kpts 0 → 100644
View file @ df09adc2
20 20.0000000000
10.00000 10.00000 0.00000 1.00000
10.00000 10.00000 10.00000 1.00000
10.00000 0.00000 10.00000 1.00000
10.00000 0.00000 0.00000 1.00000
0.00000 0.00000 0.00000 1.00000
0.00000 0.00000 10.00000 1.00000
7.50000 2.50000 10.00000 1.00000
6.98039 6.98039 6.98039 1.00000
4.16667 4.16667 10.00000 1.00000
7.50000 2.50000 0.00000 1.00000
8.33333 8.33333 4.70588 1.00000
7.99020 2.00980 4.01961 1.00000
6.66667 6.66667 0.00000 1.00000
3.33333 3.33333 0.00000 1.00000
1.66667 1.66667 4.70588 1.00000
10.00000 5.00000 10.00000 1.00000
5.00000 0.00000 10.00000 1.00000
10.00000 5.00000 2.35294 1.00000
5.00000 0.00000 2.35294 1.00000
4.94118 4.94118 4.94118 1.00000
44
1 11 13 18 8 11 13 18 1 10 13 18 1 11 2 18
8 20 13 18 8 11 16 18 12 10 13 18 1 10 4 18
16 11 2 18 12 20 13 18 8 20 12 18 8 12 16 18
8 11 16 2 12 10 4 18 12 10 13 20 8 20 12 7
3 12 16 18 8 12 16 7 8 7 16 2 12 3 4 18
12 10 4 19 14 10 13 20 12 10 19 20 9 20 12 7
8 20 9 7 3 12 16 7 8 7 9 2 12 3 4 19
14 10 4 19 14 10 19 20 12 15 19 20 9 17 12 7
9 20 12 17 3 12 17 7 12 3 17 19 14 5 4 19
14 15 19 20 12 15 17 20 12 15 19 17 9 20 15 17
14 5 15 19 6 15 19 17 9 6 15 17 6 5 15 19
1.1503267973856 0.7448929940548 0.5751633986928 1.2222222222222
0.9969498801816 0.7587081996732 0.6805395299015 0.8627450980392
0.9346405228758 0.8125758642640 0.7740160186794 1.4590956756578
0.8032551632604 0.7369280998752 0.6270408806126 1.0409329707981
1.1270665056915 1.2049532313317 0.5535947746795 1.4738561997505
0.7369280998752 1.2078431381143 0.9125619107154 0.4002883551753
0.8723311451589 1.0964052334581 1.2917211409188 1.4738561997505
0.2875816993464 1.1833141112089 0.4706869874357 1.0964052334581
0.7090157626114 1.0964052334581 1.1270665056915 1.1503267973856
1.1587850843035 1.7256643522582 1.3103293581063 1.2281430226350
1.1503267973856 0.9346405228758 1.6176470588235 1.2222222222222
tests/tests/CuDOS/test.desc 0 → 100644
View file @ df09adc2
$test_name="Fleur Cu Bulk";
$test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 1 iteration and compare fermi-energy & total energy
EOF
;
tests/tests/CuDOS/test.run1 0 → 100644
View file @ df09adc2
#juDFT Testscript
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/out");
$result+=jt::test_fileexists("$workdir/cdn1");
$result+=jt::test_grepexists("$workdir/out","total charge");
$result+=jt::test_grepnumber("$workdir/out","qfix","qfix= *([^ ]*)",1.0,0.00001);
jt::stageresult($workdir,$result,"1");
tests/tests/CuDOS/test.run2 0 → 100644
View file @ df09adc2
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/enpara",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_fileexists("$workdir/DOS.1");
$result+=jt::test_grepnumber("$workdir/DOS.1","10.88235","10.88235 (.....)",0.105,0.0001);
jt::stageresult($workdir,$result,"2");
tests/tests/Fe-Atom/files/enpara 0 → 100644
View file @ df09adc2
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 4.0 4.0 3.0 4.0 change: FFFF skiplo: 0
--> lo 3.0
--> change F
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 4.0 4.0 3.0 4.0 change: FFFF skiplo: 0
--> lo 3.0
--> change F
tests/tests/Fe-Atom/files/inf_startrho 0 → 100644
View file @ df09adc2
1 f l a p w version fleurH26b
-------- dump of inp-file ------------
strho=T,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
Fe fcc
squ p1 ,invs=F,zrfs=F,invs2=F,jspins=2,l_noco=F,l_J=F
15.00000000
15.00000000 15.00000000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
1
**********************************
Fe 26 5 8 565 2.350000 0.021000
1,force =T,nlo= 1,llo= 1
0.000000 0.000000 0.000000 4.000000
**********************************
10.200000 8.500000
vchk=F,cdinf=F,pot8=F,gw=0,numbands= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
6 0
1 0
Window # 1
-0.80000 1.00000 14.00000
3.40000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=T,spav=F,off=F
frcor=F,slice=F,ctail=F,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 2.20
lflip=F 1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0 0.00 0.00 0.00 0.00,nstm=0,tworkf= 0.000000
iplot=F,score=F,plpot=F,band=F
0 0.000000 0.000000,nnne= 0,pallst=F
xa= 2.00000,thetad= 330.00000,epsdisp= 0.00001,epsforce= 0.00001
relax 111
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
Fe fcc
lattice=squ
name of space group=p1
inversion symmetry= F
z-reflection symmetry=F
vacuum-inversion symm=F
jspins=2
unit cell scaled by 1.000000
the vacuum begins at z= 7.500000
dtilda/2= 7.500000
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
Fe 26 5 8 565 2.350000 0.021000
0.000000 0.000000 0.000000 4.000000
nwd= 1 lepr= 0
input of parameters for eigenvalues:
eigenvectors are not printed
formatted eigenvector file = F
calculate Pulay-forces = F
eigenvalues only = F
number of energy windows = 1
energy parameter mode: absolute
max. l value in wavefunctions for atom type(s) 1 to 1: 6
energy window 1 of 1 from -0.800 to 1.000 hartrees; nr. of electrons= 14.0
wavefunction cutoff (relative) = 3.40000
(absolute) = 3.40000
itmax= 1 broy_sv= 99 imix= 7
alpha= 5.000000000000000E-002 spinf= 2.00000000000000
24 24 25
gmax= 10.191766
nq3= 60269
nq2= 1869
ngz= 49
izmin= -24
izmax= 24
nk1= 49