Introducing Spin-Orbit coupling for zincblende CdTe

bjornar · Post by **bjornar** » Thu Apr 18, 2013 10:59 am

Hi everybody,

I am performing PAW calculations, I have already succeeded in calculating the band structured for CdTe without Spin-Orbit coupling. Now I am trying to introduce this effect, but the program quits due to inconsistencies in the two data sets, so i hope somebody could help me figuring out what the problems are. The input file I used in an attempt to include the Spin-Orbit coupling is attached.
This file is almost identical to the one I used to perform the first band structure calculations (without Spin-Orbit coupling), only the variables pawspnorb and usepaw in lines 20 and 21 are not pressent, and kptopt1 is changed from 1 (in line 24) to 3 (in line 26).

Kind regards
Bjornar Karlsen

jzwanzig · Post by **jzwanzig** » Thu Apr 18, 2013 11:12 am

Hi, in the spin orbit case you could use kptopt1 4 (uses space symmetries but not time reversal); your pawecutdg is really large (for an ecut of 8 I'd use maybe 12 for the dg); the main thing *I think* is that nband differs between the two datasets. Try it with nband set globally, not only within dataset 2. What PAW sets are you using for Cd and Zn?

bjornar · Post by **bjornar** » Thu Apr 18, 2013 11:48 am

Hi prof. Zwanziger,

Ok, done that, but the program stops due to inconsistencies. I am not quite sure what exactly you mean by "What PAW sets". Do you mean which pseudopotentials I have used? If so, I can tel you that I generated them through AtomPAW v2.2, using the following input files, and then converted them to "ABINIT-format" using Atompaw2Abinit v3.2.0 .

For Cd:

Cd 48 ! Definition of material
LDA-PW scalarrelativistic loggrid 2000 ! All-electrons calc.: LDA - log.grid with 2000 pts
5 5 4 0 0 0 ! Max. n per angular momentum: 5s 5p 4d
4 2 10 ! Partially occupied states: 3d: occ=10
5 1 0 ! 4p: occ=0
5 0 2 ! 5s: occ=2
0 0 0 ! End of occupation section
c ! 1s: core state
c ! 2s: core state
c ! 3s: core state
c ! 4s: core state
v ! 5s: valence state
c ! 2p: core state
c ! 3p: core state
c ! 4p: core state
v ! 5p: valence state
c ! 3d: core state
v ! 4d: valence state
2 ! Max. l for partial waves basis
2.3 ! r_PAW radius
y ! Do we add an additional s partial wave ? yes
0. ! Reference energy for this new s partial wave (Ryd)
n ! Do we add an additional s partial wave ? no
y ! Do we add an additional p partial wave ? yes
0. ! Reference energy for this p new partial wave (Ryd)
n ! Do we add an additional p partial wave ? no
y ! Do we add an additional d partial wave ? yes
0. ! Reference energy for this new d partial wave (Ryd)
n ! Do we add an additional s partial wave ? no
bloechl ! Scheme for PS partial waves and projectors
3 0. troulliermartins ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
0 ! End of file

For Te:

Te 52 ! Definition of material
LDA-PW scalarrelativistic loggrid 2000 ! All-electrons calc.: LDA - log.grid with 2000 pts
5 5 4 0 0 0 ! Max. n per angular momentum: 5s 5p 4d
4 2 10 ! Partially occupied states: 4d: occ=10
5 1 4 ! 5p: occ=4
5 0 2 ! 5s: occ=2
0 0 0 ! End of occupation section
c ! 1s: core state
c ! 2s: core state
c ! 3s: core state
c ! 4s: core state
v ! 5s: valence state
c ! 2p: core state
c ! 3p: core state
c ! 4p: core state
v ! 5p: valence state
c ! 3d: core state
v ! 4d: valence state
2 ! Max. l for partial waves basis
2.3 ! r_PAW radius
y ! Do we add an additional s partial wave ? yes
0. ! Reference energy for this new s partial wave (Ryd)
n ! Do we add an additional s partial wave ? no
y ! Do we add an additional p partial wave ? yes
0. ! Reference energy for this p new partial wave (Ryd)
n ! Do we add an additional p partial wave ? no
y ! Do we add an additional d partial wave ? yes
0. ! Reference energy for this new d partial wave (Ryd)
n ! Do we add an additional s partial wave ? no
bloechl ! Scheme for PS partial waves and projectors
3 0. troulliermartins ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
0 ! End of file

Kind regards
Bjornar Karlsen

jzwanzig · Post by **jzwanzig** » Thu Apr 18, 2013 12:00 pm

thanks--can you send your log file? it might have more detail than the .out file does. thanks--

bjornar · Post by **bjornar** » Thu Apr 18, 2013 12:36 pm

Hi,

It turns out the log file may not be uploaded as an attachement, so here it is quoted.

ABINIT

Give name for formatted input file:
tpaw1_2.in
Give name for formatted output file:
tpaw1_2.out
Give root name for generic input files:
tpaw1_2i
Give root name for generic output files:
tpaw1_2o
Give root name for generic temporary files:
tpaw1_2tmp

herald : WARNING -
The starting date is more than 3 years after the initial release
of this version of ABINIT, namely Jan 2010.
This version of ABINIT is not supported anymore.
Action : please, switch to a more recent version of ABINIT.

.Version 6.2.3 of ABINIT
.(sequential version, prepared for a x86_64_linux_gnu4.4 computer)

.Copyright (C) 1998-2010 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

.Starting date : Thu 18 Apr 2013.

herald : WARNING -
The starting date is more than 3 years after the initial release
of this version of ABINIT, namely Jan 2010.
This version of ABINIT is not supported anymore.
Action : please, switch to a more recent version of ABINIT.

herald : WARNING -
The starting date is more than 3 years after the initial release
of this version of ABINIT, namely Jan 2010.
This version of ABINIT is not supported anymore.
Action : please, switch to a more recent version of ABINIT.

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 6.2.3
Build target : x86_64_linux_gnu4.4
Build date : 20130318

=== Compiler Suite ===
C compiler : gnu4.4
CFLAGS : -g -O2
C++ compiler : gnu4.4
CXXFLAGS : -g -O2
Fortran compiler : gnu4.4
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :

=== Optimizations ===
Debug level : yes
Optimization level : standard
Architecture : unknown_unknown

=== MPI ===
Parallel build : no
Parallel I/O : no

=== Linear algebra ===
Library flavor : @linalg_flavor@
Use ScaLAPACK : no

=== Plug-ins ===
BigDFT : no
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes

=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
Macroave build : yes

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Default optimizations:
-O2

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
CPP options activated during the build:

CC_GNU CXX_GNU FC_GNU

HAVE_ETSF_IO HAVE_FC_EXIT HAVE_FC_FLUSH

HAVE_FC_GAMMA HAVE_FC_GETENV HAVE_FC_INT_QUAD

HAVE_FC_ISO_C_BINDING HAVE_FC_LONG_LINES HAVE_FC_NULL

HAVE_FORTRAN2003 HAVE_LIBXC HAVE_LINALG

HAVE_LINALG_NETLIB HAVE_LINALG_SERIAL HAVE_NETCDF

HAVE_OS_LINUX HAVE_STDIO_H HAVE_WANNIER90

USE_MACROAVE
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

- input file -> tpaw1_2.in
- output file -> tpaw1_2.out
- root for input files -> tpaw1_2i
- root for output files -> tpaw1_2o

instrng : 56 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is Psps/48cd.lda.atompaw

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is Psps/52te.lda.atompaw
read the values zionpsp= 12.0 , pspcod= 7 , lmax= 2
2 0. : shape_type,rshape
read the values zionpsp= 16.0 , pspcod= 7 , lmax= 2
2 0. : shape_type,rshape

inpspheads : deduce mpsang = 3, n1xccc = 1.

invars1m : enter jdtset= 1
invars1 : treat image number 1

symlatt : the Bravais lattice is cF (face-centered cubic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred

symlatt : the Bravais lattice is cF (face-centered cubic)

symlatt : the Bravais lattice is cF (face-centered cubic)
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 2-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symaxes : the symmetry operation no. 5 is a 3-axis
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symaxes : the symmetry operation no. 9 is a 3-axis
symaxes : the symmetry operation no. 10 is a 3-axis
symaxes : the symmetry operation no. 11 is a 3-axis
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a pure translation
symaxes : the symmetry operation no. 14 is a 2_1-axis
symaxes : the symmetry operation no. 15 is a 2_1-axis
symaxes : the symmetry operation no. 16 is a 2-axis
symaxes : the symmetry operation no. 17 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 18 is a 3-axis
symaxes : the symmetry operation no. 19 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 20 is a 3-axis
symaxes : the symmetry operation no. 21 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 22 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 23 is a 3-axis
symaxes : the symmetry operation no. 24 is a 3-axis
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 2-axis
symaxes : the symmetry operation no. 27 is a 2_1-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symaxes : the symmetry operation no. 29 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3-axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 33 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 34 is a 3-axis
symaxes : the symmetry operation no. 35 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a pure translation
symaxes : the symmetry operation no. 38 is a 2_1-axis
symaxes : the symmetry operation no. 39 is a 2-axis
symaxes : the symmetry operation no. 40 is a 2_1-axis
symaxes : the symmetry operation no. 41 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 42 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 43 is a 3-axis
symaxes : the symmetry operation no. 44 is a 3-axis
symaxes : the symmetry operation no. 45 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 46 is a 3-axis
symaxes : the symmetry operation no. 47 is a 3-axis
symaxes : the symmetry operation no. 48 is a 3, 3_1 or 3_2 axis
symspgr : spgroup= 196 F2 3 (=T^2)
getkgrid : length of smallest supercell vector (bohr)= 7.350000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 76 and mkmem = 76, ground state wf handled in core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 76 and mkqmem = 76, ground state wf handled in core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 76 and mk1mem = 76, ground state wf handled in core.

invars1m : enter jdtset= 2
invars1 : treat image number 1

symlatt : the Bravais lattice is cF (face-centered cubic)
xred is defined in input file
ingeo : takes atomic coordinates from input array xred

symlatt : the Bravais lattice is cF (face-centered cubic)

symlatt : the Bravais lattice is cF (face-centered cubic)
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 2-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symaxes : the symmetry operation no. 5 is a 3-axis
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symaxes : the symmetry operation no. 9 is a 3-axis
symaxes : the symmetry operation no. 10 is a 3-axis
symaxes : the symmetry operation no. 11 is a 3-axis
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a pure translation
symaxes : the symmetry operation no. 14 is a 2_1-axis
symaxes : the symmetry operation no. 15 is a 2_1-axis
symaxes : the symmetry operation no. 16 is a 2-axis
symaxes : the symmetry operation no. 17 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 18 is a 3-axis
symaxes : the symmetry operation no. 19 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 20 is a 3-axis
symaxes : the symmetry operation no. 21 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 22 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 23 is a 3-axis
symaxes : the symmetry operation no. 24 is a 3-axis
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 2-axis
symaxes : the symmetry operation no. 27 is a 2_1-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symaxes : the symmetry operation no. 29 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3-axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 33 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 34 is a 3-axis
symaxes : the symmetry operation no. 35 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a pure translation
symaxes : the symmetry operation no. 38 is a 2_1-axis
symaxes : the symmetry operation no. 39 is a 2-axis
symaxes : the symmetry operation no. 40 is a 2_1-axis
symaxes : the symmetry operation no. 41 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 42 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 43 is a 3-axis
symaxes : the symmetry operation no. 44 is a 3-axis
symaxes : the symmetry operation no. 45 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 46 is a 3-axis
symaxes : the symmetry operation no. 47 is a 3-axis
symaxes : the symmetry operation no. 48 is a 3, 3_1 or 3_2 axis
symspgr : spgroup= 196 F2 3 (=T^2)
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 40 and mkmem = 40, ground state wf handled in core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 40 and mkqmem = 40, ground state wf handled in core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 40 and mk1mem = 40, ground state wf handled in core.

DATASET 1 : space group F2 3 (#196); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 7.350000E+01
Simple Lattice Grid
symkpt : found identity, with number 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00

getng is called for the coarse grid:
For input ecut= 8.000000E+00 best grid ngfft= 24 24 24
max ecut= 9.470874E+00

==== FFT mesh ====
FFT mesh divisions ........................ 24 24 24
Augmented FFT divisions ................... 25 25 24
FFT algorithm ............................. 112
FFT cache size ............................ 16
getmpw: optimal value of mpw= 522

getng is called for the fine grid:
Using supplied coarse mesh as initial guess.
For input ecut= 1.200000E+01 best grid ngfft= 30 30 30
max ecut= 1.483113E+01

==== FFT mesh ====
FFT mesh divisions ........................ 30 30 30
Augmented FFT divisions ................... 31 31 30
FFT algorithm ............................. 112
FFT cache size ............................ 16
getdim_nloc : enter
pspheads(1)%nproj(0:3)= 2 2 2 0

getdim_nloc : deduce lmnmax = 18, lnmax = 6,
lmnmaxso= 18, lnmaxso= 6.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 xclevel = 1
lmnmax = 18 lnmax = 6 mband = 32 mffmem = 1
P mgfft = 24 mkmem = 76 mpssoang= 3 mpw = 522
mqgrid = 3001 natom = 2 nfft = 13824 nkpt = 76
nloalg = 4 nspden = 1 nspinor = 2 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 2 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 56.860 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 19.373 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================

Biggest array : cg(disk), with 19.3731 MBytes.
memana : allocated an array of 19.373 Mbytes, for testing purposes.
memana : allocated 56.860 Mbytes, for testing purposes.
The job will continue.

DATASET 2 : space group F2 3 (#196); Bravais cF (face-center cubic)
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00

getng is called for the coarse grid:
For input ecut= 8.000000E+00 best grid ngfft= 24 24 24
max ecut= 9.470874E+00

==== FFT mesh ====
FFT mesh divisions ........................ 24 24 24
Augmented FFT divisions ................... 25 25 24
FFT algorithm ............................. 112
FFT cache size ............................ 16
getmpw: optimal value of mpw= 531

getng is called for the fine grid:
Using supplied coarse mesh as initial guess.
For input ecut= 1.200000E+01 best grid ngfft= 30 30 30
max ecut= 1.483113E+01

==== FFT mesh ====
FFT mesh divisions ........................ 30 30 30
Augmented FFT divisions ................... 31 31 30
FFT algorithm ............................. 112
FFT cache size ............................ 16
getdim_nloc : enter
pspheads(1)%nproj(0:3)= 2 2 2 0

getdim_nloc : deduce lmnmax = 18, lnmax = 6,
lmnmaxso= 18, lnmaxso= 6.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 xclevel = 1
lmnmax = 18 lnmax = 6 mband = 32 mffmem = 1
P mgfft = 24 mkmem = 40 mpssoang= 3 mpw = 531
mqgrid = 3001 natom = 2 nfft = 13824 nkpt = 40
nloalg = 4 nspden = 1 nspinor = 2 nsppol = 1
nsym = 12 n1xccc = 1 ntypat = 2 occopt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 33.309 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 10.373 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================

Biggest array : cg(disk), with 10.3731 MBytes.
memana : allocated an array of 10.373 Mbytes, for testing purposes.
memana : allocated 33.309 Mbytes, for testing purposes.
The job will continue.
tolsym= 1.00000000000000002E-008 1.00000000000000002E-008 1.00000000000000002E-008
-outvars: echo values of preprocessed input variables --------
acell 1.2250000000E+01 1.2250000000E+01 1.2250000000E+01 Bohr
amu 1.12411000E+02 1.27600000E+02
ecut 8.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
enunit1 0
enunit2 1
getden1 0
getden2 -1
iscf1 17
iscf2 -2
istwfk2 3 0 0 0 0 0 0 0 0 0
2 0 0 0 0 0 0 0 0 0
0 0 8 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
ixc 7
jdtset 1 2
kpt1 -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 8.33333333E-02
-1.66666667E-01 -8.33333333E-02 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-3.33333333E-01 -1.66666667E-01 8.33333333E-02
-2.50000000E-01 -1.66666667E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-4.16666667E-01 -8.33333333E-02 8.33333333E-02
-3.33333333E-01 -8.33333333E-02 1.66666667E-01
-2.50000000E-01 -8.33333333E-02 2.50000000E-01
-1.66666667E-01 -8.33333333E-02 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 1.66666667E-01
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-4.16666667E-01 -2.50000000E-01 8.33333333E-02
-3.33333333E-01 -2.50000000E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-4.16666667E-01 -1.66666667E-01 1.66666667E-01
-3.33333333E-01 -1.66666667E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-4.16666667E-01 -8.33333333E-02 2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt2 5.00000000E-01 0.00000000E+00 0.00000000E+00
4.50000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
3.50000000E-01 0.00000000E+00 0.00000000E+00
3.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
1.50000000E-01 0.00000000E+00 0.00000000E+00
1.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-02 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 4.16666667E-02 4.16666667E-02
0.00000000E+00 8.33333333E-02 8.33333333E-02
0.00000000E+00 1.25000000E-01 1.25000000E-01
0.00000000E+00 1.66666667E-01 1.66666667E-01
0.00000000E+00 2.08333333E-01 2.08333333E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
0.00000000E+00 2.91666667E-01 2.91666667E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
0.00000000E+00 3.75000000E-01 3.75000000E-01
0.00000000E+00 4.16666667E-01 4.16666667E-01
0.00000000E+00 4.58333333E-01 4.58333333E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.88235294E-02 5.29411765E-01 5.29411765E-01
1.17647059E-01 5.58823529E-01 5.58823529E-01
1.76470588E-01 5.88235294E-01 5.88235294E-01
2.35294118E-01 6.17647059E-01 6.17647059E-01
2.94117647E-01 6.47058824E-01 6.47058824E-01
3.52941176E-01 6.76470588E-01 6.76470588E-01
4.11764706E-01 7.05882353E-01 7.05882353E-01
4.70588235E-01 7.35294118E-01 7.35294118E-01
5.29411765E-01 7.64705882E-01 7.64705882E-01
5.88235294E-01 7.94117647E-01 7.94117647E-01
6.47058824E-01 8.23529412E-01 8.23529412E-01
7.05882353E-01 8.52941176E-01 8.52941176E-01
7.64705882E-01 8.82352941E-01 8.82352941E-01
8.23529412E-01 9.11764706E-01 9.11764706E-01
8.82352941E-01 9.41176471E-01 9.41176471E-01
9.41176471E-01 9.70588235E-01 9.70588235E-01
1.00000000E+00 1.00000000E+00 1.00000000E+00
kptrlen1 7.35000000E+01
kptrlen2 3.00000000E+01
kptopt1 4
kptopt2 -3
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
P mkmem1 76
P mkmem2 40
natom 2
nband1 32
nband2 32
nbdbuf1 0
nbdbuf2 4
ndtset 2
ngfft 24 24 24
ngfftdg 30 30 30
nkpt1 76
nkpt2 40
nspinor 2
nsym 12
ntypat 2
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
optforces 2
pawcpxocc 2
pawecutdg 1.20000000E+01 Hartree
pawspnorb 1
prtden1 1
prtden2 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 196
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
toldfe1 1.00000000E-06 Hartree
toldfe2 0.00000000E+00 Hartree
tolsym= 1.00000000000000002E-008 1.00000000000000002E-008 1.00000000000000002E-008
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
typat 1 2
useylm 1
wtk1 0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389
outvars : prtvol=0, do not print more k-points.
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6206052013E+00 1.6206052013E+00 1.6206052013E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0625000000E+00 3.0625000000E+00 3.0625000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 48.00000 52.00000

================================================================================

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency, jdtset= 1.
dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0)
dtsetcopy : copying area atvshift the actual size ( 0) of the index ( 3) differs from its standard size ( 2)
dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 76) of the index ( 1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1)

chkinp: Checking input parameters for consistency, jdtset= 2.
dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0)
dtsetcopy : copying area atvshift the actual size ( 0) of the index ( 3) differs from its standard size ( 2)
dtsetcopy : copying area istwfk the actual size ( 76) of the index ( 1) differs from its standard size ( 40)
dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 76) of the index ( 1) differs from its standard size ( 1)
dtsetcopy : copying area kpt the actual size ( 76) of the index ( 2) differs from its standard size ( 40)
dtsetcopy : copying area kptns the actual size ( 76) of the index ( 2) differs from its standard size ( 40)
dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0)
dtsetcopy : copying area occ_orig the actual size ( 2432) of the index ( 1) differs from its standard size ( 1280)
dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1)
dtsetcopy : copying area wtk the actual size ( 76) of the index ( 1) differs from its standard size ( 40)

chkvars : ERROR -
Found the token USEPAW in the input file.
This name is not one of the registered input variable names (see the Web list of input variables).
Action : check your input file. You likely mistyped the input variable.

leave_new : decision taken to exit ...

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 6.2.3
Build target : x86_64_linux_gnu4.4
Build date : 20130318

=== Compiler Suite ===
C compiler : gnu4.4
CFLAGS : -g -O2
C++ compiler : gnu4.4
CXXFLAGS : -g -O2
Fortran compiler : gnu4.4
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :

=== Optimizations ===
Debug level : yes
Optimization level : standard
Architecture : unknown_unknown

=== MPI ===
Parallel build : no
Parallel I/O : no

=== Linear algebra ===
Library flavor : @linalg_flavor@
Use ScaLAPACK : no

=== Plug-ins ===
BigDFT : no
ETSF I/O : yes
LibXC : yes
FoX : no
NetCDF : yes
Wannier90 : yes

=== Experimental features ===
Bindings : no
Exports : no
GW double-precision : no
Macroave build : yes

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

jzwanzig · Post by **jzwanzig** » Sat Apr 20, 2013 9:25 am

Hi, the problem is that you have USEPAW in the input file, this variable has been moved to "internal" status, it is set by the content of the pseudopotential files and must not be set by the input file (in the log file you posted, this error is described near the bottom, it was flagged in the "chkvar" routine). I think in earlier versions of abinit you could set "usepaw" in the input file, but we changed it because it is strictly impossible to mix norm-conserving and PAW formalisms in the same calculation. So, re-try without usepaw in the input file and let me know how it goes.

Joe

bjornar · Post by **bjornar** » Mon Apr 22, 2013 2:15 pm

Hi,

That actually solved my problems. Thank you very much for taking the time to help me.

Kind regards
Bjornar Karlsen

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