How to achieve a bandgap of TiO2 using DFT+U in quantum expresso without error ?

Abdullahi Usman @Abdullahi-Usman-5

28 November 2023 0 8K Report

#!/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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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