[Pw_forum] (no subject)
sakthivel durai
sakthiveldurai121 at gmail.com
Mon Apr 20 12:08:21 CEST 2015
Dear Quantum espresso Community,
I am trying to calculate the VC- relax in my system
Ni2MnGa but some error...
my input is...
&CONTROL
title = 'Ni2MnGa' ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/master/Desktop/MDS/' ,
pseudo_dir = '/home/master/Desktop/MDS 2/' ,
prefix = 'atom' ,
tstress = .false. ,
tprnfor = .false. ,
/
&SYSTEM
ibrav = 2,
A = 5.666 ,
nat = 4,
ntyp = 3,
ecutwfc = 55 ,
occupations = 'smearing' ,
degauss = 0.05 ,
smearing = 'fermi-dirac' ,
nspin = 2 ,
starting_magnetization(1) = 0.5,
starting_magnetization(2) = 0.4,
starting_magnetization(3) = 0.2,
/
&ELECTRONS
electron_maxstep = 150,
conv_thr = 1.0d-5 ,
mixing_beta = 0.7 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Ni 58.69300 Ni.pbe-mt_fhi.UPF
Mn 54.93800 Mn.pbe-mt_fhi.UPF
Ga 69.72300 Ga.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Ni 0.250000000 0.250000000 0.250000000 1 1 1
Ni 0.750000000 0.750000000 0.750000000 1 1 1
Mn 0.500000000 0.500000000 0.500000000 1 1 1
Ga 0.000000000 0.000000000 0.000000000 1 1 1
K_POINTS automatic
8 8 8 0 0 0
my output is..
Program PWSCF v.5.1.2 starts on 18Apr2015 at 16:54:47
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Serial version
Waiting for input...
Reading input from standard input
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 Ni.pbe-mt_fhi.UPF: wavefunction(s) 2p 4f renormalized
file Mn.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 859 859 253 16865 16865 2741
Generating pointlists ...
new r_m : 0.1786 (alat units) 1.9125 (a.u.) for type 1
new r_m : 0.1786 (alat units) 1.9125 (a.u.) for type 2
new r_m : 0.1786 (alat units) 1.9125 (a.u.) for type 3
Title:
Ni2MnGa
bravais-lattice index = 2
lattice parameter (alat) = 10.7072 a.u.
unit-cell volume = 306.8784 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 30.00
number of Kohn-Sham states= 19
kinetic-energy cutoff = 55.0000 Ry
charge density cutoff = 220.0000 Ry
convergence threshold = 1.0E-05
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 10.707188 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Ni read from file:
/home/master/Desktop/MDS 2/Ni.pbe-mt_fhi.UPF
MD5 check sum: 505c6ebcf2b2c4c5f81a8155ac715fd7
Pseudo is Norm-conserving, Zval = 10.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 525 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 3
PseudoPot. # 2 for Mn read from file:
/home/master/Desktop/MDS 2/Mn.pbe-mt_fhi.UPF
MD5 check sum: 0965e5f0f08dcef74c5f99a38cc3c41a
Pseudo is Norm-conserving, Zval = 7.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 519 points, 3 beta functions with:
l(1) = 0
l(2) = 2
l(3) = 3
PseudoPot. # 3 for Ga read from file:
/home/master/Desktop/MDS 2/Ga.pbe-mt_fhi.UPF
MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
Pseudo is Norm-conserving, Zval = 3.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 529 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 3
atomic species valence mass pseudopotential
Ni 10.00 58.69300 Ni( 1.00)
Mn 7.00 54.93800 Mn( 1.00)
Ga 3.00 69.72300 Ga( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.500
Mn 0.400
Ga 0.200
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( -0.2500000 0.2500000 0.2500000
)
2 Ni tau( 2) = ( -0.7500000 0.7500000 0.7500000
)
3 Mn tau( 3) = ( -0.5000000 0.5000000 0.5000000
)
4 Ga tau( 4) = ( 0.0000000 0.0000000 0.0000000
)
number of k points= 58 Fermi-Dirac smearing, width (Ry)= 0.0500
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250
k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250
k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250
k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125
k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188
k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0468750
k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0468750
k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0468750
k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0468750
k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0468750
k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0234375
k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0117188
k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750
k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0468750
k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0468750
k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0234375
k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0117188
k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0468750
k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0234375
k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0058594
k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0468750
k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0937500
k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0468750
k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0468750
k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0468750
k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0234375
k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0117188
k( 30) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531
k( 31) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0156250
k( 32) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250
k( 33) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0156250
k( 34) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0078125
k( 35) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188
k( 36) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0468750
k( 37) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0468750
k( 38) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0468750
k( 39) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0468750
k( 40) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0468750
k( 41) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0234375
k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0117188
k( 43) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0468750
k( 44) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0468750
k( 45) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0468750
k( 46) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0234375
k( 47) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0117188
k( 48) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0468750
k( 49) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0234375
k( 50) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0058594
k( 51) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0468750
k( 52) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.0937500
k( 53) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0468750
k( 54) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0468750
k( 55) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0937500
k( 56) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0468750
k( 57) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0234375
k( 58) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0117188
Dense grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.62 Mb ( 2148, 19)
NL pseudopotentials 1.90 Mb ( 2148, 58)
Each V/rho on FFT grid 1.42 Mb ( 46656, 2)
Each G-vector array 0.13 Mb ( 16865)
G-vector shells 0.13 Mb ( 16865)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.49 Mb ( 2148, 76)
Each subspace H/S matrix 0.09 Mb ( 76, 76)
Each <psi_i|beta_j> matrix 0.02 Mb ( 58, 19)
Arrays for rho mixing 5.70 Mb ( 46656, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.003826
Check: negative starting charge=(component2): -0.001062
starting charge 75.94093, renormalised to 30.00000
negative rho (up, down): 1.511E-03 4.196E-04
Starting wfc are 64 randomized atomic wfcs
total cpu time spent up to now is 11.8 secs
per-process dynamical memory: 53.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 3.913E-04 1.258E-04
Magnetic moment per site:
atom: 1 charge: 9.3774 magn: 2.1154 constr: 0.0000
atom: 2 charge: 9.3774 magn: 2.1154 constr: 0.0000
atom: 3 charge: 8.5893 magn: 0.4650 constr: 0.0000
atom: 4 charge: 0.2070 magn: 0.0548 constr: 0.0000
total cpu time spent up to now is 23.7 secs
total energy = -146.39674111 Ry
Harris-Foulkes estimate = -193.29141730 Ry
estimated scf accuracy < 65.07322518 Ry
total magnetization = 1.98 Bohr mag/cell
absolute magnetization = 1.99 Bohr mag/cell
iteration # 2 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
negative rho (up, down): 2.228E-04 7.093E-05
Magnetic moment per site:
atom: 1 charge: 9.4862 magn: 1.4258 constr: 0.0000
atom: 2 charge: 9.4862 magn: 1.4258 constr: 0.0000
atom: 3 charge: 5.2929 magn: 0.2868 constr: 0.0000
atom: 4 charge: 1.4763 magn: 0.0896 constr: 0.0000
total cpu time spent up to now is 39.5 secs
total energy = -169.19263575 Ry
Harris-Foulkes estimate = -191.39681729 Ry
estimated scf accuracy < 40.31360628 Ry
total magnetization = 1.34 Bohr mag/cell
absolute magnetization = 1.34 Bohr mag/cell
iteration # 3 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
negative rho (up, down): 1.521E-04 4.705E-05
Magnetic moment per site:
atom: 1 charge: 8.6567 magn: 1.3226 constr: 0.0000
atom: 2 charge: 8.6567 magn: 1.3226 constr: 0.0000
atom: 3 charge: 5.7353 magn: 0.3026 constr: 0.0000
atom: 4 charge: 1.6120 magn: 0.0551 constr: 0.0000
total cpu time spent up to now is 54.5 secs
total energy = -169.13542957 Ry
Harris-Foulkes estimate = -172.39734436 Ry
estimated scf accuracy < 7.60892840 Ry
total magnetization = 2.66 Bohr mag/cell
absolute magnetization = 2.73 Bohr mag/cell
iteration # 4 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.4
negative rho (up, down): 6.404E-05 1.552E-05
Magnetic moment per site:
atom: 1 charge: 8.7404 magn: 0.8961 constr: 0.0000
atom: 2 charge: 8.7404 magn: 0.8961 constr: 0.0000
atom: 3 charge: 4.9898 magn: 0.2867 constr: 0.0000
atom: 4 charge: 1.4931 magn: -0.0003 constr: 0.0000
total cpu time spent up to now is 64.8 secs
total energy = -170.07466885 Ry
Harris-Foulkes estimate = -173.33874025 Ry
estimated scf accuracy < 12.02449284 Ry
total magnetization = 0.47 Bohr mag/cell
absolute magnetization = 0.51 Bohr mag/cell
iteration # 5 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.1
Magnetic moment per site:
atom: 1 charge: 8.6664 magn: 0.6162 constr: 0.0000
atom: 2 charge: 8.6664 magn: 0.6162 constr: 0.0000
atom: 3 charge: 5.7381 magn: 0.3145 constr: 0.0000
atom: 4 charge: 1.4118 magn: -0.0034 constr: 0.0000
total cpu time spent up to now is 74.8 secs
total energy = -170.71513123 Ry
Harris-Foulkes estimate = -171.80758690 Ry
estimated scf accuracy < 2.61711643 Ry
total magnetization = 1.75 Bohr mag/cell
absolute magnetization = 1.84 Bohr mag/cell
iteration # 6 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.72E-03, avg # of iterations = 3.2
Magnetic moment per site:
atom: 1 charge: 8.7329 magn: 0.4658 constr: 0.0000
atom: 2 charge: 8.7329 magn: 0.4658 constr: 0.0000
atom: 3 charge: 5.3226 magn: 0.3599 constr: 0.0000
atom: 4 charge: 1.3826 magn: -0.0204 constr: 0.0000
total cpu time spent up to now is 82.4 secs
total energy = -171.09256545 Ry
Harris-Foulkes estimate = -172.23538812 Ry
estimated scf accuracy < 5.68852841 Ry
total magnetization = 0.48 Bohr mag/cell
absolute magnetization = 0.59 Bohr mag/cell
iteration # 7 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.72E-03, avg # of iterations = 2.2
Magnetic moment per site:
atom: 1 charge: 8.7178 magn: 0.4370 constr: 0.0000
atom: 2 charge: 8.7178 magn: 0.4370 constr: 0.0000
atom: 3 charge: 5.3188 magn: 0.4237 constr: 0.0000
atom: 4 charge: 1.3869 magn: -0.0210 constr: 0.0000
total cpu time spent up to now is 89.4 secs
total energy = -171.55893902 Ry
Harris-Foulkes estimate = -171.56213045 Ry
estimated scf accuracy < 0.04254753 Ry
total magnetization = 1.36 Bohr mag/cell
absolute magnetization = 1.49 Bohr mag/cell
iteration # 8 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-04, avg # of iterations = 5.0
negative rho (up, down): 6.299E-07 2.668E-07
Magnetic moment per site:
atom: 1 charge: 8.7223 magn: 0.4950 constr: 0.0000
atom: 2 charge: 8.7223 magn: 0.4950 constr: 0.0000
atom: 3 charge: 5.2649 magn: 0.2200 constr: 0.0000
atom: 4 charge: 1.3759 magn: -0.0267 constr: 0.0000
total cpu time spent up to now is 102.1 secs
total energy = -171.62435699 Ry
Harris-Foulkes estimate = -171.61141823 Ry
estimated scf accuracy < 0.09736799 Ry
total magnetization = 1.46 Bohr mag/cell
absolute magnetization = 1.59 Bohr mag/cell
iteration # 9 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-04, avg # of iterations = 2.4
negative rho (up, down): 1.065E-06 5.575E-07
Magnetic moment per site:
atom: 1 charge: 8.7131 magn: 0.4941 constr: 0.0000
atom: 2 charge: 8.7131 magn: 0.4941 constr: 0.0000
atom: 3 charge: 5.2708 magn: 0.1809 constr: 0.0000
atom: 4 charge: 1.3809 magn: -0.0266 constr: 0.0000
total cpu time spent up to now is 109.6 secs
total energy = -171.63464560 Ry
Harris-Foulkes estimate = -171.64872239 Ry
estimated scf accuracy < 0.83639657 Ry
total magnetization = 1.29 Bohr mag/cell
absolute magnetization = 1.42 Bohr mag/cell
iteration # 10 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-04, avg # of iterations = 1.0
negative rho (up, down): 5.437E-07 2.127E-07
Magnetic moment per site:
atom: 1 charge: 8.7080 magn: 0.5153 constr: 0.0000
atom: 2 charge: 8.7080 magn: 0.5153 constr: 0.0000
atom: 3 charge: 5.2830 magn: 0.2481 constr: 0.0000
atom: 4 charge: 1.3848 magn: -0.0258 constr: 0.0000
total cpu time spent up to now is 116.1 secs
total energy = -171.62099384 Ry
Harris-Foulkes estimate = -171.63579662 Ry
estimated scf accuracy < 0.63221820 Ry
total magnetization = 1.19 Bohr mag/cell
absolute magnetization = 1.32 Bohr mag/cell
iteration # 11 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-04, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 8.7080 magn: 0.2130 constr: 0.0000
atom: 2 charge: 8.7080 magn: 0.2130 constr: 0.0000
atom: 3 charge: 5.3348 magn: 0.1586 constr: 0.0000
atom: 4 charge: 1.3912 magn: -0.0181 constr: 0.0000
total cpu time spent up to now is 122.7 secs
total energy = -171.58004507 Ry
Harris-Foulkes estimate = -171.62290011 Ry
estimated scf accuracy < 0.40282727 Ry
total magnetization = 1.31 Bohr mag/cell
absolute magnetization = 1.44 Bohr mag/cell
iteration # 12 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-04, avg # of iterations = 2.6
Magnetic moment per site:
atom: 1 charge: 8.6978 magn: 0.0146 constr: 0.0000
atom: 2 charge: 8.6978 magn: 0.0146 constr: 0.0000
atom: 3 charge: 5.3498 magn: 0.0576 constr: 0.0000
atom: 4 charge: 1.3947 magn: -0.0078 constr: 0.0000
total cpu time spent up to now is 130.0 secs
total energy = -171.59566591 Ry
Harris-Foulkes estimate = -171.60219028 Ry
estimated scf accuracy < 0.01321295 Ry
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.68 Bohr mag/cell
iteration # 13 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.40E-05, avg # of iterations = 2.8
Magnetic moment per site:
atom: 1 charge: 8.6989 magn: 0.0643 constr: 0.0000
atom: 2 charge: 8.6989 magn: 0.0643 constr: 0.0000
atom: 3 charge: 5.3372 magn: 0.0522 constr: 0.0000
atom: 4 charge: 1.3949 magn: -0.0070 constr: 0.0000
total cpu time spent up to now is 137.5 secs
total energy = -171.60074474 Ry
Harris-Foulkes estimate = -171.60282433 Ry
estimated scf accuracy < 0.01464727 Ry
total magnetization = 0.07 Bohr mag/cell
absolute magnetization = 0.19 Bohr mag/cell
iteration # 14 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.40E-05, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 8.7006 magn: -0.0005 constr: 0.0000
atom: 2 charge: 8.7006 magn: -0.0005 constr: 0.0000
atom: 3 charge: 5.3362 magn: 0.0912 constr: 0.0000
atom: 4 charge: 1.3946 magn: 0.0005 constr: 0.0000
total cpu time spent up to now is 143.9 secs
total energy = -171.60166960 Ry
Harris-Foulkes estimate = -171.60182092 Ry
estimated scf accuracy < 0.00003105 Ry
total magnetization = 0.13 Bohr mag/cell
absolute magnetization = 0.24 Bohr mag/cell
iteration # 15 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.03E-07, avg # of iterations = 5.0
Magnetic moment per site:
atom: 1 charge: 8.6993 magn: 0.0046 constr: 0.0000
atom: 2 charge: 8.6993 magn: 0.0046 constr: 0.0000
atom: 3 charge: 5.3390 magn: 0.0852 constr: 0.0000
atom: 4 charge: 1.3949 magn: -0.0008 constr: 0.0000
total cpu time spent up to now is 158.0 secs
total energy = -171.60271035 Ry
Harris-Foulkes estimate = -171.60278470 Ry
estimated scf accuracy < 0.00045249 Ry
total magnetization = 0.10 Bohr mag/cell
absolute magnetization = 0.18 Bohr mag/cell
iteration # 16 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 3.4
Magnetic moment per site:
atom: 1 charge: 8.6993 magn: 0.0157 constr: 0.0000
atom: 2 charge: 8.6993 magn: 0.0157 constr: 0.0000
atom: 3 charge: 5.3380 magn: 0.0818 constr: 0.0000
atom: 4 charge: 1.3947 magn: -0.0016 constr: 0.0000
total cpu time spent up to now is 167.1 secs
total energy = -171.60271563 Ry
Harris-Foulkes estimate = -171.60277264 Ry
estimated scf accuracy < 0.00014324 Ry
total magnetization = 0.09 Bohr mag/cell
absolute magnetization = 0.18 Bohr mag/cell
iteration # 17 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 2.6
Magnetic moment per site:
atom: 1 charge: 8.6990 magn: 0.0142 constr: 0.0000
atom: 2 charge: 8.6990 magn: 0.0142 constr: 0.0000
atom: 3 charge: 5.3366 magn: 0.0934 constr: 0.0000
atom: 4 charge: 1.3953 magn: 0.0000 constr: 0.0000
total cpu time spent up to now is 174.5 secs
total energy = -171.60274153 Ry
Harris-Foulkes estimate = -171.60273448 Ry
estimated scf accuracy < 0.00002204 Ry
total magnetization = 0.11 Bohr mag/cell
absolute magnetization = 0.19 Bohr mag/cell
iteration # 18 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.35E-08, avg # of iterations = 3.4
Magnetic moment per site:
atom: 1 charge: 8.6984 magn: 0.0060 constr: 0.0000
atom: 2 charge: 8.6984 magn: 0.0060 constr: 0.0000
atom: 3 charge: 5.3370 magn: 0.0660 constr: 0.0000
atom: 4 charge: 1.3951 magn: 0.0001 constr: 0.0000
total cpu time spent up to now is 183.3 secs
total energy = -171.60253885 Ry
Harris-Foulkes estimate = -171.60278800 Ry
estimated scf accuracy < 0.00005504 Ry
total magnetization = 0.12 Bohr mag/cell
absolute magnetization = 0.21 Bohr mag/cell
iteration # 19 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.35E-08, avg # of iterations = 4.2
Magnetic moment per site:
atom: 1 charge: 8.6984 magn: -0.0034 constr: 0.0000
atom: 2 charge: 8.6984 magn: -0.0034 constr: 0.0000
atom: 3 charge: 5.3384 magn: 0.0094 constr: 0.0000
atom: 4 charge: 1.3943 magn: -0.0003 constr: 0.0000
total cpu time spent up to now is 194.5 secs
total energy = -171.60166552 Ry
Harris-Foulkes estimate = -171.60269630 Ry
estimated scf accuracy < 0.00001207 Ry
total magnetization = 0.07 Bohr mag/cell
absolute magnetization = 0.15 Bohr mag/cell
iteration # 20 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.02E-08, avg # of iterations = 5.3
Magnetic moment per site:
atom: 1 charge: 8.6990 magn: -0.0020 constr: 0.0000
atom: 2 charge: 8.6990 magn: -0.0020 constr: 0.0000
atom: 3 charge: 5.3367 magn: 0.0101 constr: 0.0000
atom: 4 charge: 1.3950 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 208.9 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
2.5755 9.8135 9.8135 9.8135 10.0780 10.0780 11.4746 11.4746
11.4746 12.5730 12.5730 12.8276 12.8276 12.8276 14.1243 14.1243
18.7623 18.7623 18.7623
k =-0.1250 0.1250-0.1250 ( 2106 PWs) bands (ev):
2.8046 9.6957 9.7614 9.7614 10.1926 10.1926 11.4083 11.4083
11.4638 12.3358 12.3358 12.3786 13.0322 13.0322 14.0526 14.0526
17.3372 18.6734 18.6734
k =-0.2500 0.2500-0.2500 ( 2106 PWs) bands (ev):
3.4736 9.1224 9.7680 9.7680 10.4608 10.4608 11.2025 11.2664
11.2664 11.8175 11.9987 11.9987 13.2380 13.2380 13.9851 13.9851
15.8137 18.3602 18.5333
k =-0.3750 0.3750-0.3750 ( 2102 PWs) bands (ev):
4.5012 7.9145 9.8430 9.8430 10.7268 10.7268 10.8548 11.1293
11.1293 11.6942 11.6942 11.6949 13.3124 13.3124 14.0242 14.0243
14.6482 18.0575 18.4714
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
5.3465 6.9250 9.8826 9.8826 10.7983 10.8620 10.8620 11.0333
11.0333 11.5460 11.5460 11.6189 13.3114 13.3114 14.0658 14.0658
14.2053 17.9769 18.5231
k = 0.0000 0.2500 0.0000 ( 2105 PWs) bands (ev):
2.8804 9.4258 9.9174 9.9174 10.1511 10.2142 11.2573 11.4910
11.4910 12.2049 12.5588 12.5774 12.5774 13.1359 14.0231 14.0326
17.4572 17.9327 17.9327
k =-0.1250 0.3750-0.1250 ( 2106 PWs) bands (ev):
3.4011 9.1060 9.8933 9.9782 10.3420 10.4170 10.9478 11.4529
11.4557 11.9235 12.1021 12.1278 12.8306 13.3508 13.9277 13.9443
16.2556 17.2381 17.2710
k =-0.2500 0.5000-0.2500 ( 2116 PWs) bands (ev):
4.3103 8.3803 9.6744 10.0105 10.5862 10.5903 10.7834 11.2155
11.3474 11.6084 11.6983 11.9334 13.0648 13.4175 13.9236 13.9256
14.9069 16.8129 16.8486
k = 0.6250-0.3750 0.6250 ( 2109 PWs) bands (ev):
5.3403 7.2572 9.6280 10.0043 10.5812 10.7660 10.9198 11.1610
11.2019 11.5147 11.5294 11.7503 13.2643 13.3064 13.9749 14.0153
14.2119 16.4895 16.8250
k = 0.5000-0.2500 0.5000 ( 2110 PWs) bands (ev):
5.0318 7.6107 9.6900 9.8767 10.5295 10.8628 10.9012 10.9998
11.3065 11.5157 11.6034 11.7710 13.1314 13.4253 13.9753 14.0040
14.3717 16.3452 17.3593
k = 0.3750-0.1250 0.3750 ( 2109 PWs) bands (ev):
3.9708 8.7659 9.7217 9.8798 10.4211 10.6696 10.8861 11.0632
11.4324 11.7174 11.8669 11.9233 12.9175 13.5690 13.8925 13.9591
15.3447 16.5371 18.1808
k = 0.2500 0.0000 0.2500 ( 2111 PWs) bands (ev):
3.1799 9.3778 9.6643 10.0028 10.2308 10.3890 11.2395 11.2592
11.4843 11.9970 12.1087 12.3046 12.7475 13.4111 13.9514 13.9969
16.7237 17.1229 18.7640
k = 0.0000 0.5000 0.0000 ( 2085 PWs) bands (ev):
3.7624 8.7837 10.2627 10.2627 10.3699 10.3832 10.5799 11.5595
11.5595 12.0526 12.0808 12.0808 12.5866 13.2444 13.7769 13.8432
16.0671 16.2309 16.2309
k =-0.1250 0.6250-0.1250 ( 2108 PWs) bands (ev):
4.5130 8.4033 9.8753 10.3301 10.3358 10.5537 10.6613 11.5120
11.5325 11.6050 11.7200 12.1044 12.7723 13.3481 13.6902 13.7047
15.0404 15.4373 15.5571
k = 0.7500-0.2500 0.7500 ( 2123 PWs) bands (ev):
5.4704 7.8553 9.2249 10.2417 10.3249 10.6972 10.9745 11.2289
11.3765 11.4533 11.5371 11.9493 13.0967 13.2513 13.6785 13.8736
14.2458 15.0395 15.3170
k = 0.6250-0.1250 0.6250 ( 2120 PWs) bands (ev):
5.7055 7.7674 8.9552 10.1245 10.2294 10.7634 11.1025 11.2181
11.2493 11.4428 11.6248 11.7644 13.0447 13.3594 13.7565 13.9928
14.2265 14.8557 15.7901
k = 0.5000 0.0000 0.5000 ( 2119 PWs) bands (ev):
4.8180 8.4398 9.2899 9.8610 10.3036 10.8672 10.9389 11.0019
11.3056 11.6508 11.7263 11.7872 12.8744 13.6003 13.8714 13.8971
14.8657 15.0803 16.8764
k = 0.0000 0.7500 0.0000 ( 2104 PWs) bands (ev):
5.0762 8.0578 9.9673 10.1407 10.6030 10.6555 10.6555 11.4528
11.4528 11.8852 11.8852 12.0997 12.5830 13.2256 13.3882 13.4885
14.7558 14.7558 14.7905
k = 0.8750-0.1250 0.8750 ( 2119 PWs) bands (ev):
5.8185 7.7527 9.4680 9.9236 10.6786 10.7961 10.9417 11.2248
11.3092 11.7126 11.7497 12.0927 12.8410 13.1585 13.2839 13.6060
14.2202 14.3345 14.5362
k = 0.7500 0.0000 0.7500 ( 2129 PWs) bands (ev):
6.1309 7.9542 8.6297 9.9657 10.5217 10.7077 11.1649 11.2266
11.2481 11.4796 11.6210 11.8532 13.0495 13.1504 13.4241 14.0622
14.2047 14.3648 14.5073
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
6.0946 7.4470 9.7148 9.7916 10.7419 11.0086 11.0086 11.1449
11.1449 12.0535 12.0535 12.1725 12.5471 13.1133 13.1681 13.3521
14.0980 14.0980 14.4911
k =-0.2500 0.5000 0.0000 ( 2105 PWs) bands (ev):
4.0413 8.7461 9.9201 9.9696 10.3540 10.6360 10.7190 11.2565
11.4974 11.7388 11.9024 11.9923 12.7650 13.5609 13.7573 13.8923
15.6709 15.8064 16.5293
k = 0.6250-0.3750 0.8750 ( 2113 PWs) bands (ev):
4.9962 8.1395 9.3989 10.0193 10.3618 10.7981 10.9032 11.0762
11.3903 11.5495 11.6367 11.8969 12.9606 13.4699 13.8274 13.9002
14.5233 15.3989 15.8870
k = 0.5000-0.2500 0.7500 ( 2100 PWs) bands (ev):
5.7103 7.4705 9.2278 10.0972 10.3409 10.8627 10.8977 11.2523
11.2993 11.4967 11.5443 11.8027 13.1886 13.2692 13.8873 13.9258
14.1555 15.4172 15.4602
k = 0.7500-0.2500 1.0000 ( 2120 PWs) bands (ev):
5.2923 8.1020 9.5001 10.0306 10.4797 10.7189 10.8447 11.2830
11.4125 11.4791 11.7815 12.0090 12.8383 13.3801 13.4866 13.7283
14.5037 14.6681 14.8899
k = 0.6250-0.1250 0.8750 ( 2126 PWs) bands (ev):
6.0113 7.9693 8.8148 9.8835 10.4969 10.7706 11.0329 11.1403
11.3119 11.4508 11.6671 11.8850 13.0489 13.1322 13.6364 13.9075
14.1339 14.4523 14.5366
k = 0.5000 0.0000 0.7500 ( 2125 PWs) bands (ev):
5.7994 8.1875 8.6460 9.9681 10.3300 10.8282 10.9667 11.1536
11.4017 11.4091 11.7138 11.7589 12.9739 13.3015 13.7952 13.8923
14.2759 14.4469 15.0185
k =-0.2500-1.0000 0.0000 ( 2128 PWs) bands (ev):
6.1678 7.7008 9.2720 9.6983 10.7091 10.8627 11.0792 11.1282
11.1406 11.4950 11.8636 12.0119 12.8907 13.0787 13.4322 13.6987
14.0180 14.1610 14.4033
k =-0.5000-1.0000 0.0000 ( 2148 PWs) bands (ev):
6.2481 8.3987 8.3987 9.5804 10.6357 10.8539 10.8539 11.1442
11.3001 11.3001 11.7780 11.8571 13.0055 13.0055 13.8067 13.8067
14.0206 14.2072 14.2265
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
2.5742 9.8105 9.8105 9.8105 10.0718 10.0718 11.4871 11.4871
11.4871 12.5686 12.5686 12.8383 12.8383 12.8383 14.1056 14.1056
18.7605 18.7605 18.7605
k =-0.1250 0.1250-0.1250 ( 2106 PWs) bands (ev):
2.8033 9.6930 9.7573 9.7573 10.1877 10.1877 11.4199 11.4199
11.4773 12.3330 12.3330 12.3849 13.0423 13.0423 14.0345 14.0345
17.3427 18.6740 18.6740
k =-0.2500 0.2500-0.2500 ( 2106 PWs) bands (ev):
3.4724 9.1206 9.7630 9.7630 10.4574 10.4574 11.2181 11.2752
11.2752 11.8137 11.9950 11.9950 13.2492 13.2492 13.9710 13.9710
15.8300 18.3602 18.5367
k =-0.3750 0.3750-0.3750 ( 2102 PWs) bands (ev):
4.4999 7.9140 9.8376 9.8376 10.7265 10.7265 10.8619 11.1328
11.1328 11.6902 11.6902 11.6919 13.3207 13.3207 14.0191 14.0191
14.6713 18.0559 18.4738
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
5.3450 6.9249 9.8772 9.8772 10.8026 10.8673 10.8673 11.0297
11.0297 11.5420 11.5420 11.6154 13.3181 13.3181 14.0653 14.0653
14.2313 17.9750 18.5219
k = 0.0000 0.2500 0.0000 ( 2105 PWs) bands (ev):
2.8791 9.4217 9.9145 9.9145 10.1451 10.2093 11.2703 11.5019
11.5019 12.2009 12.5544 12.5880 12.5880 13.1452 14.0042 14.0152
17.4547 17.9400 17.9400
k =-0.1250 0.3750-0.1250 ( 2106 PWs) bands (ev):
3.3998 9.1024 9.8899 9.9739 10.3380 10.4129 10.9586 11.4610
11.4673 11.9218 12.1035 12.1285 12.8362 13.3640 13.9101 13.9291
16.2683 17.2475 17.2681
k =-0.2500 0.5000-0.2500 ( 2116 PWs) bands (ev):
4.3090 8.3790 9.6705 10.0054 10.5850 10.5904 10.7867 11.2242
11.3514 11.6047 11.6962 11.9307 13.0724 13.4274 13.9148 13.9169
14.9280 16.8195 16.8441
k = 0.6250-0.3750 0.6250 ( 2109 PWs) bands (ev):
5.3389 7.2570 9.6237 9.9990 10.5826 10.7684 10.9239 11.1615
11.2009 11.5117 11.5261 11.7466 13.2684 13.3133 13.9741 14.0160
14.2353 16.4882 16.8252
k = 0.5000-0.2500 0.5000 ( 2110 PWs) bands (ev):
5.0305 7.6103 9.6863 9.8712 10.5300 10.8679 10.9056 10.9967
11.3075 11.5131 11.5999 11.7686 13.1387 13.4270 13.9684 14.0095
14.3944 16.3503 17.3549
k = 0.3750-0.1250 0.3750 ( 2109 PWs) bands (ev):
3.9695 8.7640 9.7162 9.8769 10.4185 10.6663 10.8949 11.0709
11.4367 11.7165 11.8629 11.9250 12.9232 13.5778 13.8872 13.9444
15.3627 16.5476 18.1753
k = 0.2500 0.0000 0.2500 ( 2111 PWs) bands (ev):
3.1786 9.3746 9.6593 9.9999 10.2258 10.3848 11.2500 11.2739
11.4929 11.9937 12.1046 12.3146 12.7490 13.4259 13.9343 13.9793
16.7315 17.1356 18.7597
k = 0.0000 0.5000 0.0000 ( 2085 PWs) bands (ev):
3.7611 8.7796 10.2603 10.2603 10.3643 10.3792 10.5886 11.5636
11.5636 12.0494 12.0937 12.0937 12.5822 13.2561 13.7577 13.8302
16.0583 16.2444 16.2444
k =-0.1250 0.6250-0.1250 ( 2108 PWs) bands (ev):
4.5116 8.3998 9.8768 10.3258 10.3356 10.5517 10.6612 11.5180
11.5302 11.6066 11.7284 12.1029 12.7743 13.3618 13.6818 13.6883
15.0581 15.4273 15.5709
k = 0.7500-0.2500 0.7500 ( 2123 PWs) bands (ev):
5.4688 7.8542 9.2238 10.2418 10.3199 10.6980 10.9734 11.2352
11.3735 11.4546 11.5342 11.9457 13.0959 13.2571 13.6843 13.8740
14.2629 15.0343 15.3220
k = 0.6250-0.1250 0.6250 ( 2120 PWs) bands (ev):
5.7039 7.7671 8.9535 10.1191 10.2293 10.7666 11.1043 11.2148
11.2498 11.4412 11.6234 11.7628 13.0466 13.3509 13.7650 14.0122
14.2343 14.8629 15.7836
k = 0.5000 0.0000 0.5000 ( 2119 PWs) bands (ev):
4.8166 8.4376 9.2906 9.8554 10.3020 10.8727 10.9353 11.0062
11.3036 11.6481 11.7225 11.7956 12.8754 13.5865 13.8866 13.8942
14.8753 15.1010 16.8692
k = 0.0000 0.7500 0.0000 ( 2104 PWs) bands (ev):
5.0746 8.0543 9.9736 10.1384 10.5982 10.6550 10.6550 11.4507
11.4507 11.8953 11.8953 12.0963 12.5786 13.2393 13.3827 13.4686
14.7725 14.7765 14.7765
k = 0.8750-0.1250 0.8750 ( 2119 PWs) bands (ev):
5.8165 7.7502 9.4711 9.9230 10.6751 10.7953 10.9430 11.2255
11.3093 11.7126 11.7484 12.0890 12.8376 13.1565 13.2989 13.5920
14.2441 14.3558 14.5190
k = 0.7500 0.0000 0.7500 ( 2129 PWs) bands (ev):
6.1287 7.9528 8.6303 9.9654 10.5168 10.7082 11.1689 11.2242
11.2490 11.4762 11.6196 11.8499 13.0467 13.1403 13.4433 14.0890
14.2309 14.3464 14.4960
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
6.0922 7.4449 9.7201 9.7900 10.7377 11.0139 11.0139 11.1417
11.1417 12.0517 12.0517 12.1686 12.5427 13.1092 13.1829 13.3317
14.1259 14.1259 14.4707
k =-0.2500 0.5000 0.0000 ( 2105 PWs) bands (ev):
4.0400 8.7427 9.9155 9.9698 10.3502 10.6326 10.7246 11.2664
11.4983 11.7354 11.9143 11.9892 12.7661 13.5787 13.7422 13.8769
15.6839 15.8234 16.5222
k = 0.6250-0.3750 0.8750 ( 2113 PWs) bands (ev):
4.9948 8.1381 9.3980 10.0148 10.3604 10.7975 10.9046 11.0818
11.3876 11.5463 11.6403 11.8953 12.9638 13.4669 13.8398 13.8897
14.5421 15.4098 15.8810
k = 0.5000-0.2500 0.7500 ( 2100 PWs) bands (ev):
5.7086 7.4704 9.2252 10.0927 10.3404 10.8636 10.9013 11.2536
11.2963 11.4960 11.5421 11.7991 13.1941 13.2660 13.9070 13.9212
14.1701 15.4169 15.4608
k = 0.7500-0.2500 1.0000 ( 2120 PWs) bands (ev):
5.2907 8.0991 9.5032 10.0287 10.4750 10.7176 10.8454 11.2891
11.4100 11.4759 11.7877 12.0055 12.8380 13.3727 13.5058 13.7146
14.5137 14.6902 14.8818
k = 0.6250-0.1250 0.8750 ( 2126 PWs) bands (ev):
6.0093 7.9684 8.8149 9.8828 10.4920 10.7706 11.0320 11.1453
11.3103 11.4485 11.6659 11.8814 13.0473 13.1290 13.6524 13.9178
14.1412 14.4608 14.5303
k = 0.5000 0.0000 0.7500 ( 2125 PWs) bands (ev):
5.7977 8.1862 8.6461 9.9664 10.3256 10.8302 10.9650 11.1582
11.3980 11.4069 11.7159 11.7555 12.9730 13.2941 13.8017 13.9167
14.2666 14.4711 15.0108
k =-0.2500-1.0000 0.0000 ( 2128 PWs) bands (ev):
6.1655 7.6991 9.2751 9.6972 10.7074 10.8582 11.0850 11.1297
11.1377 11.4927 11.8607 12.0083 12.8882 13.0750 13.4511 13.6800
14.0456 14.1883 14.3833
k =-0.5000-1.0000 0.0000 ( 2148 PWs) bands (ev):
6.2458 8.3985 8.3985 9.5795 10.6301 10.8529 10.8529 11.1507
11.2983 11.2983 11.7750 11.8532 13.0031 13.0031 13.8315 13.8315
14.0032 14.2059 14.2341
the Fermi energy is 13.9712 ev
! total energy = -171.60258466 Ry
Harris-Foulkes estimate = -171.60258537 Ry
estimated scf accuracy < 0.00000222 Ry
The total energy is the sum of the following terms:
one-electron contribution = -13.16491140 Ry
hartree contribution = 39.95596738 Ry
xc contribution = -32.88188265 Ry
ewald contribution = -165.06519892 Ry
smearing contrib. (-TS) = -0.44655907 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.02 Bohr mag/cell
convergence has been achieved in 20 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
atom 3 type 2 force = -0.00000000 -0.00000000 0.00000000
atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
-792.12
-0.00538473 0.00000000 -0.00000000 -792.12 0.00 -0.00
0.00000000 -0.00538473 0.00000000 0.00 -792.12 0.00
-0.00000000 0.00000000 -0.00538473 -0.00 0.00 -792.12
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -171.6025846550 Ry
new trust radius = 0.4716469996 bohr
new conv_thr = 0.0000100000 Ry
new unit-cell volume = 198.87928 a.u.^3 ( 29.47087 Ang^3 )
CELL_PARAMETERS (alat= 10.70718827)
-0.432690878 0.000000000 0.432690878
-0.000000000 0.432690878 0.432690878
-0.432690878 0.432690878 0.000000000
ATOMIC_POSITIONS (crystal)
Ni 0.250000000 0.250000000 0.250000000
Ni 0.750000000 0.750000000 0.750000000
Mn 0.500000000 0.500000000 0.500000000
Ga -0.000000000 -0.000000000 0.000000000
Writing output data file atom.save
Check: negative starting charge=(component1): -0.004425
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.881E+01 1.882E+01
total cpu time spent up to now is 217.0 secs
per-process dynamical memory: 60.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 55.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 18.2
negative rho (up, down): 3.229E+00 3.231E+00
Magnetic moment per site:
atom: 1 charge: 5.4206 magn: 0.0015 constr: 0.0000
atom: 2 charge: 5.4206 magn: 0.0015 constr: 0.0000
atom: 3 charge: 0.7461 magn: 0.0013 constr: 0.0000
atom: 4 charge: 0.2023 magn: -0.0000 constr: 0.0000
total cpu time spent up to now is 249.8 secs
WARNING: integrated charge= 17.62834225, expected= 30.00000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
charge is wrong
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
thank you...
D.Sakthivel.
M Phil student
Madurai Kamaraj University.
Madurai.
Tamil Nadu.
India.
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