[Pw_forum] (no subject)

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Mon Apr 20 13:43:05 CEST 2015


Dear D.Sakthivel
Your 
ecutwfc = 55
is probably too low for your NC pseudopotentials. Try to reach convergence wrt the basis set.
HTH
Giuseppe

On Monday, April 20, 2015 03:38:21 PM sakthivel durai wrote:
> 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.

********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM), Italy    
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   http://www.ism.cnr.it/english/staff/mattiolig
   ResearcherID: F-6308-2012




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