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

Added a few additional tests

parent f88c3819
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
Fe fcc
any any ,invs=T,zrfs=F,invs2=F,jspins=2,l_noco=T,l_J=F
0.00000000 3.41000000 3.41000000
3.41000000 0.00000000 3.41000000
3.41000000 3.41000000 0.00000000 0.00000000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
1
**********************************
Fe 26 7 8 565 2.350000 0.021000
1,force =T,nlo= 0,llo=
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 8.00000
3.40000 =kmax
gauss=F 0.00100tria=F
0.000000 0.000000,l_soc=F,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= 1,nx= 1,ny= 1,nz= 1
1 2.0000000000
0.00000 0.00000 0.00000 1.00000
atom-type 1,l_relax=F
alpha = 0.0000000000,b_cons_x = 0.0000000000
beta = 1.5707963268,b_cons_y = 0.0000000000
-- logical parameters --
l_ss=T,l_mperp=F,l_constr=F
mix_b= 0.500
qss=( 0.5000000000, 0.5000000000, 0.0000000000)
8 8 T ! nop,nop2,symor
! 1
1 0 0 0.00000
0 1 0 0.00000
0 0 1 0.00000
! 2
0 1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 3
0 1 0 0.00000
1 0 0 0.00000
-1 -1 -1 0.00000
! 4
1 0 0 0.00000
0 1 0 0.00000
-1 -1 -1 0.00000
! 5
1 1 1 0.00000
0 0 -1 0.00000
0 -1 0 0.00000
! 6
1 1 1 0.00000
0 0 -1 0.00000
-1 0 0 0.00000
! 7
0 0 -1 0.00000
1 1 1 0.00000
-1 0 0 0.00000
! 8
0 0 -1 0.00000
1 1 1 0.00000
0 -1 0 0.00000
$test_name="Fleur Fe fcc spin-spiral";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1,"EVP",0);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 20 iterations and compare convergence, fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/nocoinp",$workdir);
jt::copyfile("files/inp",$workdir);
jt::copyfile("files/sym.out",$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");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts","$workdir");
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 20 is completed");
$result+=jt::test_grepnumber("$workdir/out","to ef",".*: *([^ ]*)",0.2739,0.0001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-1272.954,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= 20",": *([^ ]*)",0.0000,0.01);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",3.85,0.01);
jt::stageresult($workdir,$result,"2");
NiO bct uc (AFM1)
&input film=f /
&lattice latsys='tP', a0=7.927,
a=0.7071068, c=1.0 /
4
28 0.0 0.0 0.0
8 0.5 0.5 0.0
28 0.5 0.5 0.5
8 0.0 0.0 0.5
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 4.00000 4.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 2 2.00000 2.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 3 4.00000 4.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 4 2.00000 2.00000 3.00000 4.00000 change: FFFF skiplo: 0
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 4.00000 4.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 2 2.00000 2.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 3 4.00000 4.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 4 2.00000 2.00000 3.00000 4.00000 change: FFFF skiplo: 0
strho=F,film=F,dos=F,isec1=99,ndir= 0,secvar=F
NiO bct uc (AFM1)
squ any ,invs=T,zrfs=T,invs2=T,jspins=2,l_noco=F,l_J=F
5.60523560
7.92700000 7.92700000 1.00000000
pbe non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
4
**********************************
Ni 28 7 10 817 2.460000 0.015000
&ldaU l=2,u=8.0,j=0.9,l_amf=F /
1,force =T,nlo= 0,llo=
0.000000 0.000000 0.000000 2.000000
**********************************
O 8 1 6 463 1.390000 0.022000
1,force =T,nlo= 0,llo=
1.000000 1.000000 0.000000 2.000000
**********************************
Ni 28 7 10 817 2.460000 0.015000
&ldaU l=2,u=8.0,j=0.9,l_amf=F /
1,force =T,nlo= 0,llo=
1.000000 1.000000 1.000000 2.000000
**********************************
O 8 1 6 463 1.390000 0.022000
1,force =T,nlo= 0,llo=
0.000000 0.000000 1.000000 2.000000
**********************************
12.800000 10.700000
vchk=F,cdinf=F,pot8=F,gw=0,numbands= 0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
8 4 8 4
1 0
Window # 1
-0.80000 1.00000 32.00000
4.20000 =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= 9,maxiter= 99,imix= 7,alpha= 0.05,spinf= 2.00
swsp=F 1.10 0.00 -1.10 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= 5
3 8.0000000000
3.00000 3.00000 2.00000 8.00000
3.00000 1.00000 2.00000 16.00000
1.00000 1.00000 2.00000 8.00000
This diff is collapsed.
CRYSTAL
PRIMVEC
2.9661629 .0000000 .0000000
.0000000 2.9661629 .0000000
.0000000 .0000000 4.1947877
PRIMCOORD
4 1
28 .0000000 .0000000 .0000000
8 1.4830815 1.4830815 .0000000
28 1.4830815 1.4830815 2.0973939
8 .0000000 .0000000 2.0973939
16 16 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
! 3
1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 4
-1 0 0 0.00000
0 -1 0 0.00000
0 0 1 0.00000
! 5
0 -1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 6
0 -1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 7
0 1 0 0.00000
-1 0 0 0.00000
0 0 1 0.00000
! 8
0 1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
! 9
1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.00000
! 10
-1 0 0 0.00000
0 1 0 0.00000
0 0 -1 0.00000
! 11
1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 12
-1 0 0 0.00000
0 -1 0 0.00000
0 0 -1 0.00000
! 13
0 -1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 14
0 -1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
! 15
0 1 0 0.00000
-1 0 0 0.00000
0 0 -1 0.00000
! 16
0 1 0 0.00000
1 0 0 0.00000
0 0 -1 0.00000
FLAPW7 time.info-file
preparation:stars,lattice harmonics,etc: 0.04 sec = 0 h 0 min 0.04 sec
qpw_to_nmt: 1.72 sec = 0 h 0 min 1.72 sec
qpw_to_nmt: 1.73 sec = 0 h 0 min 1.73 sec
generation of start-density: 6.64 sec = 0 h 0 min 6.64 sec
$test_name="NiO with LDA+U";
$test_code="Fleur";
%test_requirements=("SOC",0,"complex",1);
$test_stages=2;
$test_desc=<<EOF
Simple test of Fleur with two steps:
1.Generate a starting density
2.Run 20 iterations and compare convergence, fermi-energy & total energy
EOF
;
#juDFT Testscript
jt::copyfile("files/inp",$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");
#juDFT Testscript
#The following arguments are passed: executable, working directory
jt::copyfile("files/inp",$workdir);
jt::copyfile("$workdir/cdn1","$workdir/rhomat_inp");
jt::copyfile("files/kpts",$workdir);
jt::copyfile("files/sym.out",$workdir);
jt::testrun($executable,$workdir);
#now test output
$result=jt::test_grepexists("$workdir/out","it= 9 is completed");
$result+=jt::test_grepnumber("$workdir/out","new fermi energy",".*: *([^ ]*)",0.263,0.001);
$result+=jt::test_grepnumber("$workdir/out","total energy=",".*= *([^ ]*)",-3191.9717,0.001);
$result+=jt::test_grepnumber("$workdir/out","distance of charge densities for it= *9",": *([^ ]*)",0.6,0.1);
$result+=jt::test_grepnumber("$workdir/out","mm 1",".*mm 1 *([^ ]*)",1.75,0.03);
jt::stageresult($workdir,$result,"2");
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 0.12667 0.07402 -0.14552 0.09517 change: FFFF skiplo: 5
--> lo -0.20895
--> change F
--> 2 0.04350 0.05213 0.06354 0.08310 change: FFFF skiplo: 3
--> lo -0.90916
--> change F
--> 3 0.02923 0.08027 0.06808 0.07446 change: FFFF skiplo: 0
--> 4 0.05810 0.08706 0.08709 0.08549 change: FFFF skiplo: 0
Minimal timing printed(s): 2.500000000000000E-002
0 Total Run 5.00sec= 0h 0min 5.00sec -> 100.0%
0 measured in submodules: 2.00 sec = 0 h 0 min 2.00
1 generation of potential 2.00sec= 0h 0min 2.00sec -> 40.0%
1 measured in submodules: 0.00 sec = 0 h 0 min 0.00
-------------------------------------------------
Total timings:
0 Total Run 5.00sec= 0h 0min 5.00sec -> 100.0%
0 measured in submodules: 2.00 sec = 0 h 0 min 2.00
1 preparation:stars,lattice harm 0.00sec= 0h 0min 0.00sec -> 0.0%
1 generation of potential 2.00sec= 0h 0min 2.00sec -> 40.0%
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%
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