Commit df09adc2 authored by Daniel Wortmann's avatar Daniel Wortmann
Browse files

Added a few additional tests

parent f88c3819
$test_name="Fleur Cu Bulk";
$test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 1 iteration and compare fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/inp",$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");
#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");
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
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
nk2= 49
nk3= 51
mx1= 24
mx2= 24
convergence parameters for the pseudocharge density expansion
atom parameter max. l to include
1 17 16
max values allowed: ncvd= 17, l= 16
total charge for spin 1= 14.100003
interst. charge = 0.879624
mt charge= 13.220380
total charge for spin 2= 11.899999
interst. charge = 0.812701
mt charge= 11.087298
total charge = 26.000002
total charge for spin 1= 14.100002
interst. charge = 0.879623
mt charge= 13.220378
total charge for spin 2= 11.899998
interst. charge = 0.812701
mt charge= 11.087297
total charge = 26.000000
int.-m.t. boundary (density): atom type= 1
int-coord cart-coord inter. m. t.
-0.039 0.148 0.033 -0.592 2.219 0.496 0.011597 0.011597
-0.105 -0.060 0.099 -1.577 -0.906 1.488 0.011597 0.011597
0.036 -0.037 -0.148 0.544 -0.548 -2.220 0.011597 0.011597
0.067 0.115 -0.082 1.009 1.731 -1.227 0.011597 0.011597
-0.150 0.041 -0.016 -2.255 0.617 -0.235 0.011597 0.011597
-0.001 -0.148 0.050 -0.014 -2.225 0.757 0.011597 0.011597
0.101 0.026 0.117 1.519 0.395 1.749 0.011597 0.011597
-0.043 0.075 -0.131 -0.640 1.130 -1.959 0.011597 0.011597
average value = 0.011597
rms,dmx= 0.001 0.002 per cent
int.-m.t. boundary (density): atom type= 1
int-coord cart-coord inter. m. t.
-0.039 0.148 0.033 -0.592 2.219 0.496 0.009067 0.009067
-0.105 -0.060 0.099 -1.577 -0.906 1.488 0.009067 0.009067
0.036 -0.037 -0.148 0.544 -0.548 -2.220 0.009067 0.009067
0.067 0.115 -0.082 1.009 1.731 -1.227 0.009067 0.009067
-0.150 0.041 -0.016 -2.255 0.617 -0.235 0.009067 0.009067
-0.001 -0.148 0.050 -0.014 -2.225 0.757 0.009067 0.009067
0.101 0.026 0.117 1.519 0.395 1.749 0.009067 0.009067
-0.043 0.075 -0.131 -0.640 1.130 -1.959 0.009067 0.009067
average value = 0.009067
rms,dmx= 0.001 0.001 per cent
energy parameters for window 1
atom s p d f
--> 1 0.20846 0.20846 0.10649 0.20846 change: TTTT skiplo: 0
--> lo 0.20846
--> change T
energy parameters for window 1
atom s p d f
--> 1 0.21642 0.21642 0.17696 0.21642 change: TTTT skiplo: 0
--> lo 0.21642
--> change T
strho=F,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
15.000000
15.0 15.0 1.0
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,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
6
1 0
Window # 1
-0.80000 1.00000 14.0000
3.00000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=t,spav=F,off=F
frcor=F,slice=F,ctail=f,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax=20,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
nkpt= 34,nx= 1,ny= 1,nz= 1
1 2.0000000000
0.00000 0.00000 0.00000 1.00000
perl: warning: Setting locale failed.
perl: warning: Please check that your locale settings:
LANGUAGE = (unset),
LC_ALL = (unset),
LC_CTYPE = "UTF-8",
LANG = "en_US.UTF-8"
are supported and installed on your system.
perl: warning: Falling back to the standard locale ("C").
iff316 /usr/users/iff_th1/wortmann/bin/fleur /local/wortmann/tmp LINUX nice idb 0
Running locally
Host:iff316
Workdir: /local/wortmann/tmp/iff316-1377534706
Command: cd /local/wortmann/tmp/iff316-1377534706 ; /usr/users/iff_th1/wortmann/bin/fleur/fleur.x.complex.SOC.LINUX
mode:startrho
kpts -> /local/wortmann/tmp/iff316-1377534706/kpts
inp_run -> /local/wortmann/tmp/iff316-1377534706/inp
Running: cd /local/wortmann/tmp/iff316-1377534706 ; /usr/users/iff_th1/wortmann/bin/fleur/fleur.x.complex.SOC.LINUX
ordered stars: T
*****************************************
FLEUR run finished successfully
Stop message:
starting density generated
*****************************************
FLEUR-OK
/local/wortmann/tmp/iff316-1377534706/out -> out_startrho
/local/wortmann/tmp/iff316-1377534706/inf -> inf_startrho
/local/wortmann/tmp/iff316-1377534706/time.info -> time.info_startrho
/local/wortmann/tmp/iff316-1377534706/gf_times -> gf_times_startrho
/local/wortmann/tmp/iff316-1377534706/cdn1 -> cdn1.LINUX
cdn1 -> cdn1.LINUX
/local/wortmann/tmp/iff316-1377534706/enpara -> enpara
enpara -> enpara
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
strho=F,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
15.000000
15.0 15.0 1.0
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,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
6
1 0
Window # 1
-0.80000 1.00000 14.0000
3.00000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=t,spav=F,off=F
frcor=F,slice=F,ctail=f,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax=01,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
nkpt= 34,nx= 1,ny= 1,nz= 1
1 3.0000000000
2.20000 1.40000 0.40000 1.00000
FLAPW7 time.info-file
preparation:stars,lattice harmonics,etc: 0.30 sec = 0 h 0 min 0.30 sec
qpw_to_nmt: 129.58 sec = 0 h 2 min 9.58 sec
qpw_to_nmt: 132.60 sec = 0 h 2 min 12.60 sec
generation of start-density: 265.66 sec = 0 h 4 min 25.66 sec
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 -0.21189 -0.22276 -0.27582 -0.24757 change: TTTT skiplo: 0
vacuum parameter= -0.22738 change: T second vacuum= -0.22738
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 -0.19368 -0.18712 -0.16807 -0.17348 change: TTTT skiplo: 0
vacuum parameter= -0.19223 change: T second vacuum= -0.19223
strho=F,film=T,dos=F,isec1=99,ndir= 0,secvar=F
Fe Monolayer Ag lattice constant
squ any ,invs=T,zrfs=T,invs2=T,jspins=2,l_noco=F,l_J=F
5.45886450
5.79000000 9.68000000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
1
**********************************
Fe 26 7 10 623 2.590000 0.019000
1,force =T,nlo= 0,llo=
0.000000 0.000000 0.000000 2.000000
**********************************
11.500000 9.600000
vchk=F,cdinf=F,pot8=F,gw=0,gw_neigd= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
8
1 0
Window # 1
-0.80000 0.50000 8.00000
3.80000 =kmax
gauss=F 0.00100tria=F
0.100000 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 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
nkpt= 8
4 4.0000000000 F
1.00000 1.00000 1.00000
-1.00000 1.00000 1.00000
1.00000 -1.00000 1.00000
-1.00000 -1.00000 1.00000
2 1 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
$test_name="Fleur Fe Monolayer";
$test_code="Fleur";
%test_requirements=("SOC",0);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 29 iterations and compare convergence, fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$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");
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