Commit 50799d23 authored by Gregor Michalicek's avatar Gregor Michalicek

Remove NiO_ldau test

Due to the Fleur behavior change in commit 075d7301
it did not work any more. The old input file now only supports LDA+U with
Broyden mixing. No straight mixing of the density matrix is supported with
the old inp file.
parent 140953d5
......@@ -11,8 +11,8 @@ set(ParTestdirs ${SerialParallelTests})
#Check if all tests (including those running for a long time) should be executed
if (all_tests)
set(Testdirs ${Testdirs} Bi2Te3 Bi2Te3XML NiO_ldau NiO_ldauXML)
set(ParTestdirs ${Testdirs} Bi2Te3 Bi2Te3XML NiO_ldau NiO_ldauXML)
set(Testdirs ${Testdirs} Bi2Te3 Bi2Te3XML NiO_ldauXML)
set(ParTestdirs ${Testdirs} Bi2Te3 Bi2Te3XML NiO_ldauXML)
endif()
#Add Wannier tests if fleur is compiled with Wannier support
......
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 output is generated by fleur 27 * *
* \:/ *
* | *
* *
You compiled for APC with DOUBLE precision,
for systems without INVERSION and without SOC.
Your parameters:
No fl7para-file found,
invoking dimen7...
No kpts-file exists, trying to generate it
No kpts-file exists, trying to generate it
-------- dump of inp-file ------------
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=8.00,j=0.90,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=8.00,j=0.90,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 0 0 0 0
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
1 : E
1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
2 : m
-1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
3 : m
1 0 0 0.0
0 -1 0 0.0
0 0 1 0.0
4 : c_2
-1 0 0 0.0
0 -1 0 0.0
0 0 1 0.0
5 : m
0 -1 0 0.0
-1 0 0 0.0
0 0 1 0.0
6 : c_4
0 -1 0 0.0
1 0 0 0.0
0 0 1 0.0
7 : c_4
0 1 0 0.0
-1 0 0 0.0
0 0 1 0.0
8 : m
0 1 0 0.0
1 0 0 0.0
0 0 1 0.0
9 : m
1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0
10 : c_2
-1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0
11 : c_2
1 0 0 0.0
0 -1 0 0.0
0 0 -1 0.0
12 : I
-1 0 0 0.0
0 -1 0 0.0
0 0 -1 0.0
13 : c_2
0 -1 0 0.0
-1 0 0 0.0
0 0 -1 0.0
14 : m
0 -1 0 0.0
1 0 0 0.0
0 0 -1 0.0
15 : m
0 1 0 0.0
-1 0 0 0.0
0 0 -1 0.0
16 : c_2
0 1 0 0.0
1 0 0 0.0
0 0 -1 0.0
Local symmetries:
-----------------
symmetry kinds = 2
symmetry 1: 16 operations in local point group
atoms:
1
3
symmetry 2: 16 operations in local point group
atoms:
2
4
gmax= 12.800000
n3d= 714
n2d= 2
k1d= 11
k2d= 11
k3d= 16
minimum: kxc1d,kxc2d,kxc3d 22 22 30
ifft235: kxc1d,kxc2d,kxc3d 24 24 32
the irreducible wedge of the first brillouin zone has :
6 corner points
9 edges
5 faces
corner points in carthesian units
0.56047 0.56047 0.00000
0.56047 0.56047 0.39632
0.56047 0.00000 0.39632
0.56047 0.00000 0.00000
0.00000 0.00000 0.00000
0.00000 0.00000 0.39632
values accepted unchanged
4 4 2 nmop(i),i=1,3
orientation of boundary faces
1 -1 -0.4812116 ifac,iside,orient for xvec
2 -1 -0.0244261 ifac,iside,orient for xvec
3 -1 -0.3710852 ifac,iside,orient for xvec
4 -1 -0.0447194 ifac,iside,orient for xvec
5 -1 -0.0252302 ifac,iside,orient for xvec
Bravais lattice vectors
5.605236 0.000000 0.000000
0.000000 5.605236 0.000000
0.000000 0.000000 7.927000
reciprocal lattice vectors
1.120949 0.000000 0.000000
0.000000 1.120949 0.000000
0.000000 0.000000 0.792631
4 4 2 Monkhorst-Pack-parameters
0 nreg; k-points in irreducible wedge of BZ
Monkhorst-Pack-fractions
0 nbound; no k-points on boundary of BZ
1 idim
-0.3750000
-0.1250000
0.1250000
0.3750000
2 idim
-0.3750000
-0.1250000
0.1250000
0.3750000
3 idim
-0.2500000
0.2500000
-----------fl7para file starts here-----------
Symmetry elements and FFT parameters
parameter (nop =16,k1d= 11,k2d= 11,k3d= 16,n3d= 714,n2d= 2)
FFT-parameters for charge density
parameter (kq1d= 16,kq2d= 16,kq3d= 24)
FFT-parameters for XC-potential
parameter (kxc1d= 24,kxc2d= 24,kxc3d= 32)
(Inequivalent) atoms and radial mesh
parameter (ntypd= 4,natd= 4,jmtd= 817)
Different lattice harmonics components
parameter (ntypsd= 2,nlhd= 11,memd= 2)
L-cutoff of potential, charge & wf
parameter (lmaxd=10)
Number of spins and vacua
parameter (jspd=2,nvacd=1)
Vacuum layers for G=0 and G=/=0
parameter (nmzd=250,nmzxyd=100)
3 & 2D planewaves, windows, k-points
parameter (nvd= 315,nv2d= 48,nwdd=1,nkptd= 3)
Number of (occupied) bands
parameter (nobd= 26,neigd= 26)
Nuclear mesh and core levels
parameter (msh= 965,nstd=30)
Max. l-value for pseudocharge exp.
parameter (ncvd= 24)
Layers for vacuum DOS
parameter(layerd= 1)
Local Orbital Parameters
parameter (nlod= 2,llod= 0)
One-dimensional parameters
parameter (vM= 0,MM= 0,m_cyl= 0,chi= 0,rot= 0,nop= 16,n2d= 2,d1=F)
-----------fl7para file ends here-----------
1 f l a p w version fleur 27
NiO bct uc (AFM1)
lattice=squ
name of space group=any
inversion symmetry= T
z-reflection symmetry=T
vacuum-inversion symm=T
jspins=2
unit cell scaled by 1.000000
the vacuum begins at z= 3.963500
dtilda/2= 3.963500
bravais matrices of real and reciprocal lattices
5.605236 0.000000 0.000000 1.120949 0.000000 0.000000
0.000000 5.605236 0.000000 0.000000 1.120949 0.000000
0.000000 0.000000 7.927000 0.000000 0.000000 0.792631
the volume of the unit cell omega-tilda= 249.055766
the volume of the unit cell omega= 249.055766
the area of the two-dimensional unit cell= 31.418666
exchange-correlation: pbe non-relativi correction
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
Ni 28 7 10 817 2.460000 0.015000
0.000000 0.000000 0.000000 2.000000
O 8 1 6 463 1.390000 0.022000
0.500000 0.500000 0.000000 2.000000
Ni 28 7 10 817 2.460000 0.015000
0.500000 0.500000 0.500000 2.000000
O 8 1 6 463 1.390000 0.022000
0.000000 0.000000 0.500000 2.000000
----------------------------------------------------
Suggested values for input:
Atom Z lmax jri rmt dx
Ni 28 10 817 2.468930 0.015082
O 8 6 463 1.395482 0.022692
Ni 28 10 817 2.468930 0.015082
O 8 6 463 1.395482 0.022692
k_max = 4.29959
G_max =12.89877
----------------------------------------------------
volume of interstitial region= 101.840274
number of atom types= 4
total number of atoms= 4
no. type int.-coord. cart.coord. rmt jri dx lmax
1 Ni 1 0.00 0.00 0.00 0.000000 0.000000 0.000000 2.460000 817 0.0150 10
2 O 2 0.50 0.50 0.00 2.802618 2.802618 0.000000 1.390000 463 0.0220 6
3 Ni 3 0.50 0.50 0.50 2.802618 2.802618 3.963500 2.460000 817 0.0150 10
4 O 4 0.00 0.00 0.50 0.000000 0.000000 3.963500 1.390000 463 0.0220 6
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 4: 8 4 8 4
energy window 1 of 1 from -0.800 to 1.000 hartrees; nr. of electrons= 32.0
wavefunction cutoff (relative) = 4.20000
(absolute) = 4.20000
gauss-integration is used = F
gaussian half width = 0.00100
number of valence electrons= 32.00000
temperature broadening = 0.00100
itmax= 9 broy_sv= 99 imix= 7
alpha= 5.000000000000000E-002 spinf= 2.00000000000000
swsp = F
1.10 0.00 -1.10 0.00
1 : E
1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
2 : m
-1 0 0 0.0
0 1 0 0.0
0 0 1 0.0
3 : m
1 0 0 0.0
0 -1 0 0.0
0 0 1 0.0
4 : c_2
-1 0 0 0.0
0 -1 0 0.0
0 0 1 0.0
5 : m
0 -1 0 0.0
-1 0 0 0.0
0 0 1 0.0
6 : c_4
0 -1 0 0.0
1 0 0 0.0
0 0 1 0.0
7 : c_4
0 1 0 0.0
-1 0 0 0.0
0 0 1 0.0
8 : m
0 1 0 0.0
1 0 0 0.0
0 0 1 0.0
9 : m
1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0
10 : c_2
-1 0 0 0.0
0 1 0 0.0
0 0 -1 0.0
11 : c_2
1 0 0 0.0
0 -1 0 0.0
0 0 -1 0.0
12 : I
-1 0 0 0.0
0 -1 0 0.0
0 0 -1 0.0
13 : c_2
0 -1 0 0.0
-1 0 0 0.0
0 0 -1 0.0
14 : m
0 -1 0 0.0
1 0 0 0.0
0 0 -1 0.0
15 : m
0 1 0 0.0
-1 0 0 0.0
0 0 -1 0.0
16 : c_2
0 1 0 0.0
1 0 0 0.0
0 0 -1 0.0
Local symmetries:
-----------------
symmetry kinds = 2
symmetry 1: 16 operations in local point group
atoms:
1
3
symmetry 2: 16 operations in local point group
atoms:
2
4
--- Local symmetry 1: 12 lattice harmonics ------------------------------
lattice harmonic 1: l= 0, 1 members:
0 1.00000000 0.00000000
lattice harmonic 2: l= 2, 1 members:
0 1.00000000 0.00000000
lattice harmonic 3: l= 4, 1 members:
0 1.00000000 0.00000000
lattice harmonic 4: l= 4, 2 members:
4 0.70710678 0.00000000 -4 0.70710678 0.00000000
lattice harmonic 5: l= 6, 1 members:
0 1.00000000 0.00000000
lattice harmonic 6: l= 6, 2 members:
4 0.70710678 0.00000000 -4 0.70710678 0.00000000
lattice harmonic 7: l= 8, 1 members:
0 1.00000000 0.00000000
lattice harmonic 8: l= 8, 2 members:
4 0.70710678 0.00000000 -4 0.70710678 0.00000000
lattice harmonic 9: l= 8, 2 members:
8 0.70710678 0.00000000 -8 0.70710678 0.00000000
lattice harmonic 10: l=10, 1 members:
0 1.00000000 0.00000000
lattice harmonic 11: l=10, 2 members:
4 0.70710678 0.00000000 -4 0.70710678 0.00000000
lattice harmonic 12: l=10, 2 members:
8 0.70710678 0.00000000 -8 0.70710678 0.00000000
--- Local symmetry 2: 6 lattice harmonics ------------------------------
lattice harmonic 1: l= 0, 1 members:
0 1.00000000 0.00000000
lattice harmonic 2: l= 2, 1 members:
0 1.00000000 0.00000000
lattice harmonic 3: l= 4, 1 members:
0 1.00000000 0.00000000
lattice harmonic 4: l= 4, 2 members:
4 0.70710678 0.00000000 -4 0.70710678 0.00000000
lattice harmonic 5: l= 6, 1 members:
0 1.00000000 0.00000000
lattice harmonic 6: l= 6, 2 members:
4 0.70710678 0.00000000 -4 0.70710678 0.00000000
eulerian angles for the rotations
ns alpha beta gamma determ
1 0.00000 0.00000 0.00000 1.00000
2 3.14159 3.14159 0.00000 -1.00000
3 0.00000 3.14159 0.00000 -1.00000
4 3.14159 0.00000 0.00000 1.00000
5 4.71239 3.14159 0.00000 -1.00000
6 1.57080 0.00000 0.00000 1.00000
7 4.71239 0.00000 0.00000 1.00000
8 1.57080 3.14159 0.00000 -1.00000
9 3.14159 0.00000 0.00000 -1.00000
10 0.00000 3.14159 0.00000 1.00000
11 3.14159 3.14159 0.00000 1.00000
12 0.00000 0.00000 0.00000 -1.00000
13 1.57080 3.14159 0.00000 1.00000
14 4.71239 0.00000 0.00000 -1.00000
15 1.57080 0.00000 0.00000 -1.00000
16 4.71239 3.14159 0.00000 1.00000
group operations on equivalent atoms:
atom 1 can be mapped into atom 1 through group operation 1
atom 2 can be mapped into atom 2 through group operation 1
atom 3 can be mapped into atom 3 through group operation 1
atom 4 can be mapped into atom 4 through group operation 1
list of operations which leave taual invariant
atom nr. 1 ops are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
atom nr. 2 ops are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
atom nr. 3 ops are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
atom nr. 4 ops are: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
multiplication table
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
2 1 4 3 7 8 5 6 10 9 12 11 15 16 13 14
3 4 1 2 6 5 8 7 11 12 9 10 14 13 16 15
4 3 2 1 8 7 6 5 12 11 10 9 16 15 14 13
5 6 7 8 1 2 3 4 13 14 15 16 9 10 11 12
6 5 8 7 3 4 1 2 14 13 16 15 11 12 9 10
7 8 5 6 2 1 4 3 15 16 13 14 10 9 12 11
8 7 6 5 4 3 2 1 16 15 14 13 12 11 10 9
9 10 11 12 13 14 15 16 1 2 3 4 5 6 7 8
10 9 12 11 15 16 13 14 2 1 4 3 7 8 5 6
11 12 9 10 14 13 16 15 3 4 1 2 6 5 8 7
12 11 10 9 16 15 14 13 4 3 2 1 8 7 6 5
13 14 15 16 9 10 11 12 5 6 7 8 1 2 3 4
14 13 16 15 11 12 9 10 6 5 8 7 3 4 1 2
15 16 13 14 10 9 12 11 7 8 5 6 2 1 4 3
16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1
inverse operations
1 1
2 2
3 3
4 4
5 5
6 7
7 6
8 8
9 9
10 10
11 11
12 12
13 13
14 15
15 14
16 16
s t a r l i s t
gmax= 12.780790