Commit 3980c34d authored by Gregor Michalicek's avatar Gregor Michalicek

Corrected some more ctests.

Now all ctest tests work on my machine.
parent e79861a3
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
strho=T,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
......@@ -94,7 +94,7 @@ Window # 1
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
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
......
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
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp2","$workdir/inp");
jt::copyfile("files/kpts",$workdir);
jt::testrun($executable,$workdir);
......
strho=F,film=T,dos=F,isec1=99,ndir= 0,secvar=F
strho=T,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
......@@ -24,7 +24,7 @@ Window # 1
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
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
......
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
0.000000 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 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
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/inp2","$workdir/inp");
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
......
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
strho=T,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
FLEUR input generated with ASE
squ any ,invs=F,zrfs=F,invs2=T,jspins=1,l_noco=F,l_J=F
7.47856168
......@@ -40,7 +40,7 @@ Window # 1
gauss=F 0.00331tria=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
itmax= 1,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 0.00 0.00 0.00 0.00
lflip=F 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
......
strho=F,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
FLEUR input generated with ASE
squ any ,invs=F,zrfs=F,invs2=T,jspins=1,l_noco=F,l_J=F
7.47856168
7.98710608 7.98710608 1.00000000
wc non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
4
**********************************
Pb 82 19 12 853 2.100000 0.016000
1,force =T,nlo= 1,llo= 2
0.000000 0.000000 1.000000 2.000000
**********************************
Ti 22 5 8 517 1.950000 0.023000
1,force =T,nlo= 1,llo= 1
1.000000 1.000000 0.070000 2.000000
**********************************
O 8 1 6 293 1.350000 0.035000
2,force =T,nlo= 0,llo=
1.000000 0.000000 0.226000 2.000000
0.000000 1.000000 0.226000 2.000000
**********************************
O 8 1 6 293 1.350000 0.035000
1,force =T,nlo= 0,llo=
1.000000 1.000000 -0.792000 2.000000
**********************************
12.000000 10.000000
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 6 4 4
1 0
Window # 1
-1.80000 1.00000 42.00000
4.50000
gauss=F 0.00331tria=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 0.00 0.00 0.00 0.00
lflip=F 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
emin_dos= -0.50000,emax_dos= 0.50000,sig_dos= 0.01500
nkpt= 1
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp2","$workdir/inp");
jt::copyfile("files/enpara",$workdir);
jt::copyfile("files/kpts",$workdir);
......
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