diff --git a/tests/tests/Bi2Te3/files/inp b/tests/tests/Bi2Te3/files/inp index 7a9550dc55acc68ea275650fe4c37cedab152e1c..448341aec04650f71eec21a65ebadd989116c3c1 100644 --- a/tests/tests/Bi2Te3/files/inp +++ b/tests/tests/Bi2Te3/files/inp @@ -1,4 +1,4 @@ -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 diff --git a/tests/tests/Bi2Te3/files/inp2 b/tests/tests/Bi2Te3/files/inp2 new file mode 100644 index 0000000000000000000000000000000000000000..35bcddfdd661ff730a95f8174fae0a5bc8d1007a --- /dev/null +++ b/tests/tests/Bi2Te3/files/inp2 @@ -0,0 +1,107 @@ +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 diff --git a/tests/tests/Bi2Te3/test.run2 b/tests/tests/Bi2Te3/test.run2 index 7a7f3fcbe177e4550157c23e72434327db908dbc..083d453f737257e465cf04506d6540cfbc62001f 100644 --- a/tests/tests/Bi2Te3/test.run2 +++ b/tests/tests/Bi2Te3/test.run2 @@ -1,6 +1,7 @@ #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); diff --git a/tests/tests/Fe_1l_SOC/files/inp b/tests/tests/Fe_1l_SOC/files/inp index 61356032f4e31600f133cb4ed5ff65e6e3a6b86d..67a371fed4658c9a7e1292f020fa62a773a54f1f 100644 --- a/tests/tests/Fe_1l_SOC/files/inp +++ b/tests/tests/Fe_1l_SOC/files/inp @@ -1,4 +1,4 @@ -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 diff --git a/tests/tests/Fe_1l_SOC/files/inp2 b/tests/tests/Fe_1l_SOC/files/inp2 new file mode 100644 index 0000000000000000000000000000000000000000..8d57b9196e7a65356c80e533956c44fe965e8e02 --- /dev/null +++ b/tests/tests/Fe_1l_SOC/files/inp2 @@ -0,0 +1,37 @@ +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 diff --git a/tests/tests/Fe_1l_SOC/test.run2 b/tests/tests/Fe_1l_SOC/test.run2 index e1d216b86851b6ab39907d0c36f614a176173fe8..6fe15a43b52c2d3f37e0ae0fde1c032b6678c076 100644 --- a/tests/tests/Fe_1l_SOC/test.run2 +++ b/tests/tests/Fe_1l_SOC/test.run2 @@ -1,7 +1,7 @@ #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); diff --git a/tests/tests/PTO-SOC/files/inp b/tests/tests/PTO-SOC/files/inp index 9b9eade5b1303a6ee27e7256f34ff25f2ada7d98..31831b91dd03c1b019343eba86e610a47ded6c2b 100644 --- a/tests/tests/PTO-SOC/files/inp +++ b/tests/tests/PTO-SOC/files/inp @@ -1,4 +1,4 @@ -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 diff --git a/tests/tests/PTO-SOC/files/inp2 b/tests/tests/PTO-SOC/files/inp2 new file mode 100644 index 0000000000000000000000000000000000000000..1241988be48c71ad5035ca8e7c88fe6a140de7e9 --- /dev/null +++ b/tests/tests/PTO-SOC/files/inp2 @@ -0,0 +1,53 @@ +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 diff --git a/tests/tests/PTO-SOC/test.run2 b/tests/tests/PTO-SOC/test.run2 index 7f713c2561b9e10631c3f7d1c9bfd3c337a5afab..f7a081f5fdeededbf4fab2c282d5c25abb38b41c 100644 --- a/tests/tests/PTO-SOC/test.run2 +++ b/tests/tests/PTO-SOC/test.run2 @@ -1,6 +1,7 @@ #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);