I intended to calculate the bandgap of TiO2. According to the literature, to obtain a bandgap in DFT close to the experimental value, it has to be incorporated with the Hubbard potential. However, during my optimization (relax, vc-relax), the input file is being aborted. I would like to inquire whether it is possible to perform other computations (scf, nscf, PDOS) with the Hubbard potential while the optimization is done without the Hubbard potential. Your suggestions will be highly appreciated.
In order to allow for a precise answer, please specify:
What software are you using?
At which point does the computation abort?
Is there an error message?
Is it an error within the software or from the operating system?
Hello Dear,
It is supposed to not abort the calculation with the inclusion of the Hubbard parameter.
Yes, you do the optimization (relax or vc-relax) after the inclusion of the U value.
You also post the error that you have encountered for better clarification.
With regards
Sahil Dani
#!/bin/bash
#SBATCH --qos=cu_hpc
#SBATCH --partition=cpugpu
#SBATCH --job-name=relax04
#SBATCH --output=relax04.txt
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=8
#SBATCH --tasks-per-node=1
#SBATCH --mem=32G
#SBATCH --time=14-00:00:00
module purge
module load mpi/openmpi-x86_64
#To get worker node information
hostname
uname -a
more /proc/cpuinfo | grep "model name" | head -1
more /proc/cpuinfo | grep "processor" | wc -l
echo "pwd = "`pwd`
echo "TMPDIR = "$TMPDIR
echo "SLURM_SUBMIT_DIR = "$SLURM_SUBMIT_DIR
echo "SLURM_JOBID = "$SLURM_JOBID
#Run structure calculation
mpirun -n 1 /work/app/qef/6.7/bin/pw.x -inp relax04.in > relax04.out
&CONTROL
calculation = "vc-relax"
forc_conv_thr = 1.00000e-03
max_seconds = 1.D+7
nstep = 1000
prefix='relax04'
pseudo_dir = '.',
outdir='.',
tprnfor = .TRUE.
/
&SYSTEM
a = 7.60400e+00
c = 9.48000e+00
degauss = 1.00000e-02
ecutrho = 6.00000e+02
ecutwfc = 6.00000e+01
ibrav = 6
nat = 48
nspin = 2
ntyp = 3
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 2.00000e-01
starting_magnetization(3) = 0.00000e+00
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'ortho-atomic'
Hubbard_U(2) = 7.51
Hubbard_U(3) = 4.37
/
&ELECTRONS
conv_thr = 1.00000e-04
electron_maxstep = 2000
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
cell_dynamics = "bfgs"
press_conv_thr = 5.00000e-01
/
K_POINTS {automatic}
6 6 3 0 0 0
ATOMIC_SPECIES
Al 26.98154 Al.pbe-n-kjpaw_psl.1.0.0.UPF
Ti 47.86700 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
O 15.99940 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Ti 0.000000 0.000000 0.000000
Ti 0.000000 3.801999 0.000000
Ti 3.801999 0.000000 0.000000
Ti 3.801999 3.801999 0.000000
Al 1.900999 1.900999 4.739997
Ti 1.900999 5.702998 4.739997
Ti 5.702998 1.900999 4.739997
Ti 5.702998 5.702998 4.739997
Ti 0.000000 1.900992 2.369913
Ti 0.000000 5.703013 2.369913
Ti 3.801999 1.901007 2.369932
Ti 3.801999 5.702998 2.369932
Ti 1.900992 0.000000 7.110090
Ti 1.901007 3.801999 7.110081
Ti 5.703013 0.000000 7.110090
Ti 5.702998 3.801999 7.110081
O 0.000000 0.000000 1.967241
O 0.000000 3.801999 1.967279
O 3.801999 0.000000 1.967288
O 3.801999 3.801999 1.967231
O 1.901007 1.901022 6.707361
O 1.901007 5.702975 6.707361
O 5.702990 1.901022 6.707361
O 5.702990 5.702975 6.707361
O 0.000000 1.901007 4.337287
O 0.000000 5.702998 4.337287
O 3.801999 1.901007 4.337268
O 3.801999 5.702990 4.337268
O 1.900969 0.000000 9.077341
O 1.901052 3.801999 9.077331
O 5.703028 0.000000 9.077341
O 5.702952 3.801999 9.077331
O 1.901007 0.000000 5.142717
O 1.901007 3.801999 5.142726
O 5.702998 0.000000 5.142717
O 5.702990 3.801999 5.142726
O 0.000000 1.900969 0.402663
O 0.000000 5.703028 0.402663
O 3.801999 1.901052 0.402672
O 3.801999 5.702952 0.402672
O 1.901022 1.901007 2.772642
O 1.901022 5.702990 2.772642
O 5.702975 1.901007 2.772642
O 5.702975 5.702990 2.772642
O 0.000000 0.000000 7.512753
O 0.000000 3.801999 7.512706
O 3.801999 0.000000 7.512715
O 3.801999 3.801999 7.512763
output file
Program PWSCF v.6.7MaX starts on 28Nov2023 at 12:20: 2
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial multi-threaded version, running on 1 processor cores
Reading input from relax04.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
file Ti.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3D renormalized
file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 9853 3945 1085 917871 232433 32947
bravais-lattice index = 6
lattice parameter (alat) = 14.3695 a.u.
unit-cell volume = 3699.0411 (a.u.)^3
number of atoms/cell = 48
number of atomic types = 3
number of electrons = 375.00
number of Kohn-Sham states= 226
kinetic-energy cutoff = 60.0000 Ry
charge density cutoff = 600.0000 Ry
scf convergence threshold = 1.0E-04
mixing beta = 0.4000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
nstep = 1000
celldm(1)= 14.369477 celldm(2)= 0.000000 celldm(3)= 1.246712
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.246712 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.802110 )
PseudoPot. # 1 for Al read from file:
./Al.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: da22aad9e98c60ce88de1cf925d56fcc
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.1.2
Shape of augmentation charge: PSQ
Using radial grid of 1135 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ti read from file:
./Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 01f69b0d8ba4438b2e03ac6ea4af1c0b
Pseudo is Projector augmented-wave + core cor, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.6.2.2
Shape of augmentation charge: PSQ
Using radial grid of 1177 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
./O.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: e99d9cef9b487d1ca56f5b95ecd0fd7a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O ( 1.00)
Starting magnetic structure
atomic species magnetization
Al 0.000
Ti 0.200
O 0.000
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Ti 2 7.5100 0.0000 0.0000 0.0000
O 1 4.3700 0.0000 0.0000 0.0000
4 Sym. Ops. (no inversion) found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Ti tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ti tau( 2) = ( 0.0000000 0.4999999 0.0000000 )
3 Ti tau( 3) = ( 0.4999999 0.0000000 0.0000000 )
4 Ti tau( 4) = ( 0.4999999 0.4999999 0.0000000 )
5 Al tau( 5) = ( 0.2499999 0.2499999 0.6233557 )
6 Ti tau( 6) = ( 0.2499999 0.7499997 0.6233557 )
7 Ti tau( 7) = ( 0.7499997 0.2499999 0.6233557 )
8 Ti tau( 8) = ( 0.7499997 0.7499997 0.6233557 )
9 Ti tau( 9) = ( 0.0000000 0.2499989 0.3116666 )
10 Ti tau( 10) = ( 0.0000000 0.7500017 0.3116666 )
11 Ti tau( 11) = ( 0.4999999 0.2500009 0.3116691 )
12 Ti tau( 12) = ( 0.4999999 0.7499997 0.3116691 )
13 Ti tau( 13) = ( 0.2499989 0.0000000 0.9350460 )
14 Ti tau( 14) = ( 0.2500009 0.4999999 0.9350448 )
15 Ti tau( 15) = ( 0.7500017 0.0000000 0.9350460 )
16 Ti tau( 16) = ( 0.7499997 0.4999999 0.9350448 )
17 O tau( 17) = ( 0.0000000 0.0000000 0.2587113 )
18 O tau( 18) = ( 0.0000000 0.4999999 0.2587163 )
19 O tau( 19) = ( 0.4999999 0.0000000 0.2587175 )
20 O tau( 20) = ( 0.4999999 0.4999999 0.2587100 )
21 O tau( 21) = ( 0.2500009 0.2500029 0.8820832 )
22 O tau( 22) = ( 0.2500009 0.7499967 0.8820832 )
23 O tau( 23) = ( 0.7499987 0.2500029 0.8820832 )
24 O tau( 24) = ( 0.7499987 0.7499967 0.8820832 )
25 O tau( 25) = ( 0.0000000 0.2500009 0.5703954 )
26 O tau( 26) = ( 0.0000000 0.7499997 0.5703954 )
27 O tau( 27) = ( 0.4999999 0.2500009 0.5703930 )
28 O tau( 28) = ( 0.4999999 0.7499987 0.5703930 )
29 O tau( 29) = ( 0.2499959 0.0000000 1.1937587 )
30 O tau( 30) = ( 0.2500068 0.4999999 1.1937574 )
31 O tau( 31) = ( 0.7500037 0.0000000 1.1937587 )
32 O tau( 32) = ( 0.7499937 0.4999999 1.1937574 )
33 O tau( 33) = ( 0.2500009 0.0000000 0.6763173 )
34 O tau( 34) = ( 0.2500009 0.4999999 0.6763185 )
35 O tau( 35) = ( 0.7499997 0.0000000 0.6763173 )
36 O tau( 36) = ( 0.7499987 0.4999999 0.6763185 )
37 O tau( 37) = ( 0.0000000 0.2499959 0.0529541 )
38 O tau( 38) = ( 0.0000000 0.7500037 0.0529541 )
39 O tau( 39) = ( 0.4999999 0.2500068 0.0529553 )
40 O tau( 40) = ( 0.4999999 0.7499937 0.0529553 )
41 O tau( 41) = ( 0.2500029 0.2500009 0.3646294 )
42 O tau( 42) = ( 0.2500029 0.7499987 0.3646294 )
43 O tau( 43) = ( 0.7499967 0.2500009 0.3646294 )
44 O tau( 44) = ( 0.7499967 0.7499987 0.3646294 )
45 O tau( 45) = ( 0.0000000 0.0000000 0.9880001 )
46 O tau( 46) = ( 0.0000000 0.4999999 0.9879940 )
47 O tau( 47) = ( 0.4999999 0.0000000 0.9879951 )
48 O tau( 48) = ( 0.4999999 0.4999999 0.9880014 )
number of k points= 26 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.2673699), wk = 0.0185185
k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370
k( 4) = ( 0.0000000 0.1666667 0.2673699), wk = 0.0740741
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370
k( 6) = ( 0.0000000 0.3333333 0.2673699), wk = 0.0740741
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185
k( 8) = ( 0.0000000 -0.5000000 0.2673699), wk = 0.0370370
k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185
k( 10) = ( 0.1666667 0.1666667 0.2673699), wk = 0.0370370
k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370
k( 12) = ( 0.1666667 0.3333333 0.2673699), wk = 0.0740741
k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370
k( 14) = ( 0.1666667 -0.5000000 0.2673699), wk = 0.0740741
k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185
k( 16) = ( 0.3333333 0.3333333 0.2673699), wk = 0.0370370
k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370
k( 18) = ( 0.3333333 -0.5000000 0.2673699), wk = 0.0740741
k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593
k( 20) = ( -0.5000000 -0.5000000 0.2673699), wk = 0.0185185
k( 21) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0185185
k( 22) = ( -0.1666667 0.1666667 -0.2673699), wk = 0.0370370
k( 23) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0370370
k( 24) = ( -0.1666667 0.3333333 -0.2673699), wk = 0.0740741
k( 25) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0185185
k( 26) = ( -0.3333333 0.3333333 -0.2673699), wk = 0.0370370
Dense grid: 917871 G-vectors FFT dimensions: ( 120, 120, 144)
Smooth grid: 232433 G-vectors FFT dimensions: ( 72, 72, 90)
Estimated max dynamical RAM per process > 14.10 GB
Check: negative core charge= -0.000003
Generating pointlists ...
new r_m : 0.1054 (alat units) 1.5147 (a.u.) for type 1
new r_m : 0.1054 (alat units) 1.5147 (a.u.) for type 2
new r_m : 0.1054 (alat units) 1.5147 (a.u.) for type 3
Initial potential from superposition of free atoms
starting charge 374.97548, renormalised to 375.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 2) = 7.51000000
U( 3) = 4.37000000
atom 1 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 2 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 3 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 4 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 6 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 7 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 8 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 9 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 10 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 11 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 12 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 13 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 14 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 15 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 16 Tr[ns(na)] (up, down, total) = 2.00000 0.00000 2.00000
spin 1
eigenvalues:
0.400 0.400 0.400 0.400 0.400
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.400 0.000 0.000 0.000 0.000
0.000 0.400 0.000 0.000 0.000
0.000 0.000 0.400 0.000 0.000
0.000 0.000 0.000 0.400 0.000
0.000 0.000 0.000 0.000 0.400
spin 2
eigenvalues:
0.000 0.000 0.000 0.000 0.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000
atomic mag. moment = 2.00000
atom 17 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 18 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 19 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 20 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 21 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 22 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 23 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 24 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 25 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 26 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 27 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 28 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 29 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 30 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 31 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 32 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 33 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 34 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 35 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 36 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 37 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 38 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 39 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 40 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 41 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 42 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 43 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 44 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 45 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 46 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 47 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
atom 48 Tr[ns(na)] (up, down, total) = 2.00000 2.00000 4.00000
spin 1
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
spin 2
eigenvalues:
0.667 0.667 0.667
eigenvectors:
1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
occupations:
0.667 0.000 0.000
0.000 0.667 0.000
0.000 0.000 0.667
atomic mag. moment = 0.00000
N of occupied +U levels = 158.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are orthogonalized
Starting wfcs are 282 randomized atomic wfcs
--------------------------------------------------------------------------
mpirun noticed that process rank 0 with PID 173294 on node gpu-1-01 exited on signal 6 (Aborted).
--------------------------------------------------------------------------
==========================================
SLURM_JOB_ID = 246975
SLURM_NODELIST = gpu-1-01
==========================================
gpu-1-01
Linux gpu-1-01 3.10.0-1127.el7.x86_64 #1 SMP Tue Mar 31 23:36:51 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
model name : Intel(R) Xeon(R) Gold 5218 CPU @ 2.30GHz
32
pwd = /work/home/abdallah2k/AlTio2
TMPDIR = /work/scratch/abdallah2k/246975
SLURM_SUBMIT_DIR = /work/scratch/abdallah2k/246975
SLURM_JOBID = 246975
*** Error in `/work/app/qef/6.7/bin/pw.x': double free or corruption (!prev): 0x0000000005370f50 ***
======= Backtrace: =========
/lib64/libc.so.6(+0x81299)[0x7f965c216299]
/work/app/qef/6.7/bin/pw.x[0x6ae948]
/work/app/qef/6.7/bin/pw.x[0x6583d5]
/work/app/qef/6.7/bin/pw.x[0x658796]
/work/app/qef/6.7/bin/pw.x[0x90887b]
/work/app/qef/6.7/bin/pw.x[0x5efdd7]
/work/app/qef/6.7/bin/pw.x[0x5a6a93]
/work/app/qef/6.7/bin/pw.x[0x5a7ae0]
/work/app/qef/6.7/bin/pw.x[0x4a61f6]
/work/app/qef/6.7/bin/pw.x[0x53beb5]
/work/app/qef/6.7/bin/pw.x[0x408982]
/work/app/qef/6.7/bin/pw.x[0x40877d]
/lib64/libc.so.6(__libc_start_main+0xf5)[0x7f965c1b7555]
/work/app/qef/6.7/bin/pw.x[0x4087a6]
======= Memory map: ========
00400000-00ce5000 r-xp 00000000 00:2a 9826615 /work/app/qef/6.7/bin/pw.x
00ce5000-00cfc000 rw-p 008e4000 00:2a 9826615 /work/app/qef/6.7/bin/pw.x
00cfc000-0210a000 rw-p 00000000 00:00 0
03e15000-09620000 rw-p 00000000 00:00 0 [heap]
7f9518000000-7f9518021000 rw-p 00000000 00:00 0
7f9518021000-7f951c000000 ---p 00000000 00:00 0
7f951e9cd000-7f965c195000 rw-p 00000000 00:00 0
7f965c195000-7f965c358000 r-xp 00000000 fd:00 536871507 /usr/lib64/libc-2.17.so
7f965c358000-7f965c558000 ---p 001c3000 fd:00 536871507 /usr/lib64/libc-2.17.so
7f965c558000-7f965c55c000 r--p 001c3000 fd:00 536871507 /usr/lib64/libc-2.17.so
7f965c55c000-7f965c55e000 rw-p 001c7000 fd:00 536871507 /usr/lib64/libc-2.17.so
7f965c55e000-7f965c563000 rw-p 00000000 00:00 0
7f965c563000-7f965c57a000 r-xp 00000000 fd:00 536871533 /usr/lib64/libpthread-2.17.so
7f965c57a000-7f965c779000 ---p 00017000 fd:00 536871533 /usr/lib64/libpthread-2.17.so
7f965c779000-7f965c77a000 r--p 00016000 fd:00 536871533 /usr/lib64/libpthread-2.17.so
7f965c77a000-7f965c77b000 rw-p 00017000 fd:00 536871533 /usr/lib64/libpthread-2.17.so
7f965c77b000-7f965c77f000 rw-p 00000000 00:00 0
7f965c77f000-7f965c7ba000 r-xp 00000000 fd:00 536871707 /usr/lib64/libquadmath.so.0.0.0
7f965c7ba000-7f965c9b9000 ---p 0003b000 fd:00 536871707 /usr/lib64/libquadmath.so.0.0.0
7f965c9b9000-7f965c9ba000 r--p 0003a000 fd:00 536871707 /usr/lib64/libquadmath.so.0.0.0
7f965c9ba000-7f965c9bb000 rw-p 0003b000 fd:00 536871707 /usr/lib64/libquadmath.so.0.0.0
7f965c9bb000-7f965c9d0000 r-xp 00000000 fd:00 536871426 /usr/lib64/libgcc_s-4.8.5-20150702.so.1
7f965c9d0000-7f965cbcf000 ---p 00015000 fd:00 536871426 /usr/lib64/libgcc_s-4.8.5-20150702.so.1
7f965cbcf000-7f965cbd0000 r--p 00014000 fd:00 536871426 /usr/lib64/libgcc_s-4.8.5-20150702.so.1
7f965cbd0000-7f965cbd1000 rw-p 00015000 fd:00 536871426 /usr/lib64/libgcc_s-4.8.5-20150702.so.1
7f965cbd1000-7f965cbf6000 r-xp 00000000 fd:00 536871705 /usr/lib64/libgomp.so.1.0.0
7f965cbf6000-7f965cdf5000 ---p 00025000 fd:00 536871705 /usr/lib64/libgomp.so.1.0.0
7f965cdf5000-7f965cdf6000 r--p 00024000 fd:00 536871705 /usr/lib64/libgomp.so.1.0.0
7f965cdf6000-7f965cdf7000 rw-p 00025000 fd:00 536871705 /usr/lib64/libgomp.so.1.0.0
7f965cdf7000-7f965cef8000 r-xp 00000000 fd:00 536871515 /usr/lib64/libm-2.17.so
7f965cef8000-7f965d0f7000 ---p 00101000 fd:00 536871515 /usr/lib64/libm-2.17.so
7f965d0f7000-7f965d0f8000 r--p 00100000 fd:00 536871515 /usr/lib64/libm-2.17.so
7f965d0f8000-7f965d0f9000 rw-p 00101000 fd:00 536871515 /usr/lib64/libm-2.17.so
7f965d0f9000-7f965d218000 r-xp 00000000 fd:00 536873129 /usr/lib64/libgfortran.so.3.0.0
7f965d218000-7f965d418000 ---p 0011f000 fd:00 536873129 /usr/lib64/libgfortran.so.3.0.0
7f965d418000-7f965d419000 r--p 0011f000 fd:00 536873129 /usr/lib64/libgfortran.so.3.0.0
7f965d419000-7f965d41b000 rw-p 00120000 fd:00 536873129 /usr/lib64/libgfortran.so.3.0.0
7f965d41b000-7f965d473000 r-xp 00000000 fd:00 539110049 /usr/lib64/libblas.so.3.4.2
7f965d473000-7f965d672000 ---p 00058000 fd:00 539110049 /usr/lib64/libblas.so.3.4.2
7f965d672000-7f965d673000 r--p 00057000 fd:00 539110049 /usr/lib64/libblas.so.3.4.2
7f965d673000-7f965d674000 rw-p 00058000 fd:00 539110049 /usr/lib64/libblas.so.3.4.2
7f965d674000-7f965dbce000 r-xp 00000000 fd:00 539110052 /usr/lib64/liblapack.so.3.4.2
7f965dbce000-7f965ddcd000 ---p 0055a000 fd:00 539110052 /usr/lib64/liblapack.so.3.4.2
7f965ddcd000-7f965ddce000 r--p 00559000 fd:00 539110052 /usr/lib64/liblapack.so.3.4.2
7f965ddce000-7f965ddd1000 rw-p 0055a000 fd:00 539110052 /usr/lib64/liblapack.so.3.4.2
7f965ddd1000-7f965ddf3000 r-xp 00000000 fd:00 536871500 /usr/lib64/ld-2.17.so
7f965de4e000-7f965dfde000 rw-p 00000000 00:00 0
7f965dff0000-7f965dff2000 rw-p 00000000 00:00 0
7f965dff2000-7f965dff3000 r--p 00021000 fd:00 536871500 /usr/lib64/ld-2.17.so
7f965dff3000-7f965dff4000 rw-p 00022000 fd:00 536871500 /usr/lib64/ld-2.17.so
7f965dff4000-7f965dff5000 rw-p 00000000 00:00 0
7ffd10411000-7ffd10433000 rw-p 00000000 00:00 0 [stack]
7ffd104bd000-7ffd104bf000 r-xp 00000000 00:00 0 [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0 [vsyscall]
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x7F965D112697
#1 0x7F965D112CDE
#2 0x7F965C1CB3FF
#3 0x7F965C1CB387
#4 0x7F965C1CCA77
#5 0x7F965C20DED6
#6 0x7F965C216298
#7 0x6AE947 in vhpsi_u at vhpsi.f90:117
#8 0x6583D4 in h_psi__ at h_psi.f90:239
#9 0x658795 in h_psi_ at h_psi.f90:71
#10 0x90887A in rotate_wfc_k_ at rotate_wfc_k.f90:79 (discriminator 22)
#11 0x5EFDD6 in rotate_wfc_ at rotate_wfc.f90:87
#12 0x5A6A92 in init_wfc_ at wfcinit.f90:338
#13 0x5A7ADF in wfcinit_ at wfcinit.f90:181
#14 0x4A61F5 in init_run_ at init_run.f90:119
#15 0x53BEB4 in run_pwscf_ at run_pwscf.f90:130
#16 0x408981 in MAIN__ at pwscf.f90:106