[Pw_forum] flactuating total and absolute magnatization
m rostami
rostami7.m at gmail.com
Wed Jun 6 10:48:45 CEST 2012
Dear users
I have a structure which is doped with boron atom . for calculating
magnetization I use this input file . but the total magnitization
flactuate between possitive and negative result although the absolute
magnitization is possitive .is it reasonable ?
I appriciate if anyone have any suggestions to this condition.
here is my input file and output result
ibrav= 4, celldm(1) =13.9506, celldm(3)=1.667,nat=18, ntyp= 2,nbnd=50
nspin = 2, starting_magnetization(1)=0.4,starting_magnetization(2)=0.7
ecutwfc =40,ecutrho = 480,
occupations='smearing',smearing='m-v',degauss=.02,
/
&electrons
conv_thr = 1.0e-10,
mixing_ndim=10,
mixing_mode='local-TF',
mixing_beta = 0.1 ,
/
ATOMIC_SPECIES
C 12.0107 C.bp-van_ak.UPF
B 10.811 B.bp-n-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
........
K_POINTS AUTOMATIC
4 4 1 0 0 0
.........................................................
iteration # 1 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 0.340E-05 0.182E-06
total energy = -199.89098227 Ry
Harris-Foulkes estimate = -199.72927837 Ry
estimated scf accuracy < 2.61239671 Ry
total magnetization = 1.48 Bohr mag/cell
absolute magnetization = 1.69 Bohr mag/cell
iteration # 2 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.68E-03, avg # of iterations = 1.0
negative rho (up, down): 0.112E-06 0.675E-06
total cpu time spent up to now is 1360.99 secs
total energy = -199.78526551 Ry
Harris-Foulkes estimate = -199.90128616 Ry
estimated scf accuracy < 2.28760815 Ry
total magnetization = 1.30 Bohr mag/cell
absolute magnetization = 1.50 Bohr mag/cell
iteration # 3 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.22E-03, avg # of iterations = 3.9
negative rho (up, down): 0.123E-07 0.909E-07
total cpu time spent up to now is 2107.70 secs
total energy = -200.21256491 Ry
Harris-Foulkes estimate = -200.11765219 Ry
estimated scf accuracy < 0.17645154 Ry
total magnetization = -0.62 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 4 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.49E-04, avg # of iterations = 8.1
total cpu time spent up to now is 2693.40 secs
total energy = -200.23567809 Ry
Harris-Foulkes estimate = -200.22400341 Ry
estimated scf accuracy < 0.14950284 Ry
total magnetization = -0.23 Bohr mag/cell
absolute magnetization = 0.30 Bohr mag/cell
iteration # 5 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.11E-04, avg # of iterations = 1.4
total cpu time spent up to now is 3196.40 secs
total energy = -200.19683264 Ry
Harris-Foulkes estimate = -200.24137417 Ry
estimated scf accuracy < 0.09157016 Ry
total magnetization = 0.17 Bohr mag/cell
absolute magnetization = 0.21 Bohr mag/cell
iteration # 6 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.29E-04, avg # of iterations = 6.5
total cpu time spent up to now is 3806.24 secs
total energy = -200.21085200 Ry
Harris-Foulkes estimate = -200.20899460 Ry
estimated scf accuracy < 0.04498629 Ry
total magnetization = -0.07 Bohr mag/cell
absolute magnetization = 0.18 Bohr mag/cell
iteration # 7 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 6.34E-05, avg # of iterations = 2.8
negative rho (up, down): 0.176E-03 0.440E-04
total cpu time spent up to now is 4374.32 secs
total energy = -200.19784066 Ry
Harris-Foulkes estimate = -200.21149647 Ry
estimated scf accuracy < 0.03651181 Ry
total magnetization = -0.08 Bohr mag/cell
absolute magnetization = 0.14 Bohr mag/cell
iteration # 8 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 5.14E-05, avg # of iterations = 5.8
negative rho (up, down): 0.103E-03 0.258E-04
total cpu time spent up to now is 5015.39 secs
total energy = -200.20371790 Ry
Harris-Foulkes estimate = -200.20402803 Ry
estimated scf accuracy < 0.02216355 Ry
total magnetization = -0.05 Bohr mag/cell
absolute magnetization = 0.12 Bohr mag/cell
iteration # 9 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 3.12E-05, avg # of iterations = 1.0
negative rho (up, down): 0.973E-03 0.575E-03
total cpu time spent up to now is 5507.19 secs
total energy = -200.19955504 Ry
Harris-Foulkes estimate = -200.20388035 Ry
estimated scf accuracy < 0.02099350 Ry
total magnetization = -0.06 Bohr mag/cell
absolute magnetization = 0.12 Bohr mag/cell
iteration # 10 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 2.96E-05, avg # of iterations = 2.4
negative rho (up, down): 0.182E-01 0.170E-01
total cpu time spent up to now is 6094.23 secs
total energy = -200.19665040 Ry
Harris-Foulkes estimate = -200.20014330 Ry
estimated scf accuracy < 0.01184624 Ry
total magnetization = -0.08 Bohr mag/cell
absolute magnetization = 0.14 Bohr mag/cell
iteration # 11 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.67E-05, avg # of iterations = 4.8
negative rho (up, down): 0.180E-01 0.169E-01
total cpu time spent up to now is 6734.29 secs
total energy = -200.19942370 Ry
Harris-Foulkes estimate = -200.19985231 Ry
estimated scf accuracy < 0.00749938 Ry
total magnetization = 0.02 Bohr mag/cell
absolute magnetization = 0.08 Bohr mag/cell
iteration # 12 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 1.06E-05, avg # of iterations = 2.0
negative rho (up, down): 0.136E-01 0.139E-01
total cpu time spent up to now is 7177.52 secs
total energy = -200.19826694 Ry
Harris-Foulkes estimate = -200.19950906 Ry
estimated scf accuracy < 0.00587787 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.08 Bohr mag/cell
iteration # 13 ecut= 40.00 Ry beta=0.10
Davidson diagonalization with overlap
ethr = 8.28E-06, avg # of iterations = 3.2
negative rho (up, down): 0.134E-01 0.137E-01
total cpu time spent up to now is 7828.85 secs
total energy = -200.19980845 Ry
Harris-Foulkes estimate = -200.19989698 Ry
estimated scf accuracy < 0.00141171 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 0.04 Bohr mag/cell
iteration # 14 ecut= 40.00 Ry beta=0.10
Melika Rostami
Sharif University
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