[Pw_forum] Is it possible to fix starting_ns_eigenvalue during many interactions?

Giovani Faccin faccin.giovani at gmail.com
Fri Mar 18 21:05:04 CET 2011


Dear pw.x users,

In a DFT+U calculation, one can use the 'mixing_fixed_ns' parameter to force
the system to converge using the initial ns configuration. For example, for
a given atom, one can have this:

*mixing_fixed_ns =100* (any large number fits).

Initial setup:

*atom  2  spin  2
eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
*
(at interaction 31, the calculation converges, and the system prints:)

*atom  2  spin  2
eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000*

Ok, so the ns eigenvalues remained fixed during the entire calculation, as
it should be.

Now I'd like to have this same behavior with an user given set of
eigenvalues. For example, I can set:

 *               starting_ns_eigenvalue(1,2,1) = 0.0
                starting_ns_eigenvalue(2,2,1) = 0.0476060
                starting_ns_eigenvalue(3,2,1) = 0.0476060
                starting_ns_eigenvalue(4,2,1) = 0.9654373
                starting_ns_eigenvalue(5,2,1) = 0.9954307*

Now the same atom would yield this output:

Calculation starts:

 *         atom  2  spin  2
          eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
*
iteration #  1 (modifies the default setup with scf):

 *         atom  2  spin  2
          eigenvalues:  0.0000004 0.0000074 0.0287535 0.2107956 0.2107956*

Modify starting ns matrices according to input values
 enter write_ns  (now the system will change the eigenvalues according to
the starting_ns_eigenvalue)

*          atom  2  spin  2
          eigenvalues: -0.0000000 0.0476060 0.0476060 0.9654373
0.9954307 *(This is the state I'd like to have fixed!)

Calculation continues. At every interaction:

  *        RESET ns to initial values (iter <= mixing_fixed_ns)*

So that, on the end, I get this set of eigenvalues:

  *        atom  2  spin  2
          eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000*

So the 'mixing_fixed_ns' appears to be fixing the eigenvalues not at the
initial state one gives the program using 'starting_ns_eigenvalue'; instead,
it's fixing it to the initial default configuration.

Is it possible to configure pw.x to keep fixed an user set of eigenvalues,
instead of the initial setup? In this example, I'd like the set of
eigenvalues 0.0000000 0.0476060 0.0476060 0.9654373 0.9954307 to be fixed
during the entire calculation.

Should it be useful, I'm attaching an example input file and it's complete
output, showing what I described above.

What I really need here is to be able to force the the system to converge to
a given state, even if this state is not the one with minimum energy. That's
why I'm trying to impose specific eigenvalues. Perhaps there's a better way
of doing this?

Thank you very much!

-- 
Giovani
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 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = './output' ,
                  pseudo_dir = '../pseudo/' ,
                      prefix = 'fe' ,
               etot_conv_thr = 1.0D-9 ,
               forc_conv_thr = 1.0D-6 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 1,
                   celldm(1) = 15,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 100 ,
                     ecutrho = 300 ,
                        nbnd = 18,
                 occupations = 'smearing' ,
                     degauss = 0.0005 ,
                    smearing = 'methfessel-paxton' ,
                       nspin = 2 ,
             assume_isolated = 'martyna-tuckerman'
   starting_magnetization(1) = 0.9,
                  lda_plus_u = .true. ,
                Hubbard_U(1) = 3.1,
                starting_ns_eigenvalue(1,2,1) = 0.0
                starting_ns_eigenvalue(2,2,1) = 0.0476060
                starting_ns_eigenvalue(3,2,1) = 0.0476060
                starting_ns_eigenvalue(4,2,1) = 0.9654373
                starting_ns_eigenvalue(5,2,1) = 0.9954307

 /
 &ELECTRONS
                    conv_thr = 1.0e-9 ,
                 mixing_beta = 0.7 ,
             diagonalization = 'david' ,
             mixing_fixed_ns = 500,
 /
ATOMIC_SPECIES
   Fe   58.69000  Fe.pbe-nd-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
   Fe      2.070000000    0.000000000    0.000000000    
   Fe      0.000000000    0.000000000    0.000000000    
K_POINTS automatic 
  1 1 1   1 1 1 

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     Program PWSCF v.4.2.1      starts on 18Mar2011 at 15: 4:43 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "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/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     1 processors

     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
     Waiting for input...
     file Fe.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     Too few procs for parallel algorithm: we need at least 4 procs per pool
     a serial algorithm will be used

     warning: symmetry operation #  2 not allowed.   fractional translation:
      -0.2607822  0.0000000  0.0000000  in crystal coordinates
     warning: symmetry operation #  3 not allowed.   fractional translation:
      -0.2607822  0.0000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 13 not allowed.   fractional translation:
      -0.2607822  0.0000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 14 not allowed.   fractional translation:
      -0.2607822  0.0000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 25 not allowed.   fractional translation:
      -0.2607822  0.0000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 28 not allowed.   fractional translation:
      -0.2607822  0.0000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 39 not allowed.   fractional translation:
      -0.2607822  0.0000000  0.0000000  in crystal coordinates
     warning: symmetry operation # 40 not allowed.   fractional translation:
      -0.2607822  0.0000000  0.0000000  in crystal coordinates

     Planes per process (thick) : nr3 =  90 npp =   90 ncplane =  8100

     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    90   5385   296459   90   5385   296459   1925    63461



     bravais-lattice index     =            1
     lattice parameter (a_0)   =      15.0000  a.u.
     unit-cell volume          =    3375.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        16.00
     number of Kohn-Sham states=           18
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-09
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     EXX-fraction              =        0.00

     celldm(1)=  15.000000  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 a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = (  0.000000  1.000000  0.000000 )  
               a(3) = (  0.000000  0.000000  1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Fe read from file Fe.pbe-nd-rrkjus.UPF
     Pseudo is Ultrasoft + core correction, Zval =  8.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  957 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Fe             8.00    58.69000     Fe( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Fe           0.900

     LDA+U calculation, Hubbard_lmax = 2
     atomic species  L   Hubbard U  Hubbard alpha
        Fe           2    0.227846    0.000000

      8 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Fe  tau(  1) = (   0.2607822   0.0000000   0.0000000  )
         2           Fe  tau(  2) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=     2  gaussian broad. (Ry)=  0.0005     ngauss =   1
                       cart. coord. in units 2pi/a_0
        k(    1) = (  -0.5000000  -0.5000000  -0.5000000), wk =   1.0000000
        k(    2) = (  -0.5000000  -0.5000000  -0.5000000), wk =   1.0000000

     G cutoff = 1709.7950  ( 296459 G-vectors)     FFT grid: ( 90, 90, 90)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        15.66 Mb     (  57016,  18)
        Atomic wavefunctions           10.44 Mb     (  57016,  12)
        NL pseudopotentials            31.32 Mb     (  57016,  36)
        Each V/rho on FFT grid         22.25 Mb     ( 729000,   2)
        Each G-vector array             2.26 Mb     ( 296459)
        G-vector shells                 0.01 Mb     (   1428)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        62.64 Mb     (  57016,  72)
        Each subspace H/S matrix        0.08 Mb     (     72,  72)
        Each <psi_i|beta_j> matrix      0.01 Mb     (     36,  18)
        Arrays for rho mixing          88.99 Mb     ( 729000,   8)
  alpha, beta MT =    2.7999999999999998       0.17857142857142858     

     Check: negative/imaginary core charge=   -0.000016    0.000000

     Initial potential from superposition of free atoms

     starting charge   15.99873, renormalised to   16.00000

     negative rho (up, down):  0.840E-05 0.442E-06

     Parameters of the lda+U calculation:
     Number of iteration with fixed ns =500
     Starting ns and Hubbard U :
 enter write_ns
U( 1) =  3.1000
alpha( 1) =  0.0000
atom    1   Tr[ns(na)]=   6.0000000
atom    1   spin  1
atom  1  spin  1
eigenvalues:  1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 1.000  0.000  0.000  0.000  0.000
 0.000  1.000  0.000  0.000  0.000
 0.000  0.000  1.000  0.000  0.000
 0.000  0.000  0.000  1.000  0.000
 0.000  0.000  0.000  0.000  1.000
atom    1   spin  2
atom  1  spin  2
eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 0.200  0.000  0.000  0.000  0.000
 0.000  0.200  0.000  0.000  0.000
 0.000  0.000  0.200  0.000  0.000
 0.000  0.000  0.000  0.200  0.000
 0.000  0.000  0.000  0.000  0.200
atom    2   Tr[ns(na)]=   6.0000000
atom    2   spin  1
atom  2  spin  1
eigenvalues:  1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 1.000  0.000  0.000  0.000  0.000
 0.000  1.000  0.000  0.000  0.000
 0.000  0.000  1.000  0.000  0.000
 0.000  0.000  0.000  1.000  0.000
 0.000  0.000  0.000  0.000  1.000
atom    2   spin  2
atom  2  spin  2
eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 0.200  0.000  0.000  0.000  0.000
 0.000  0.200  0.000  0.000  0.000
 0.000  0.000  0.200  0.000  0.000
 0.000  0.000  0.000  0.200  0.000
 0.000  0.000  0.000  0.000  0.200
nsum =  12.0000000
 exit write_ns
 Atomic wfc used for LDA+U Projector are NOT orthogonalized
     Starting wfc are   12 atomic +    6 random wfc

     total cpu time spent up to now is     18.36 secs

     per-process dynamical memory:   210.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations = 11.5
 enter write_ns
U( 1) =  3.1000
alpha( 1) =  0.0000
atom    1   Tr[ns(na)]=   5.4338797
atom    1   spin  1
atom  1  spin  1
eigenvalues:  0.9912601 0.9975801 0.9978221 0.9978221 0.9981564
 eigenvectors
 1   0.5000000  0.0000000  0.0000000 -0.8660254 -0.0000000
 2   0.8660254  0.0000000 -0.0000000  0.5000000  0.0000000
 3   0.0000000  0.3231293  0.0000000  0.0000000 -0.9463548
 4   0.0000000 -0.9463548 -0.0000000  0.0000000 -0.3231293
 5   0.0000000 -0.0000000  1.0000000  0.0000000  0.0000000
 occupations
 0.996 -0.000 -0.000  0.003  0.000
-0.000  0.998 -0.000  0.000  0.000
-0.000 -0.000  0.998  0.000  0.000
 0.003  0.000  0.000  0.993 -0.000
 0.000  0.000  0.000 -0.000  0.998
atom    1   spin  2
atom  1  spin  2
eigenvalues:  0.0000005 0.0000087 0.0287373 0.2112463 0.2112463
 eigenvectors
 1   0.8660254  0.0000000  0.0000000  0.5000000 -0.0000000
 2   0.0000000 -0.0000000 -1.0000000  0.0000000  0.0000000
 3  -0.5000000 -0.0000000  0.0000000  0.8660254  0.0000000
 4  -0.0000000  0.4167215 -0.0000000  0.0000000 -0.9090342
 5   0.0000000 -0.9090342  0.0000000 -0.0000000 -0.4167215
 occupations
 0.007 -0.000  0.000 -0.012  0.000
-0.000  0.211 -0.000  0.000  0.000
 0.000 -0.000  0.000 -0.000  0.000
-0.012  0.000 -0.000  0.022 -0.000
 0.000  0.000  0.000 -0.000  0.211
atom    2   Tr[ns(na)]=   5.4328473
atom    2   spin  1
atom  2  spin  1
eigenvalues:  0.9912596 0.9975606 0.9977966 0.9977966 0.9980812
 eigenvectors
 1   0.5000000  0.0000000  0.0000000 -0.8660254 -0.0000000
 2   0.8660254  0.0000000 -0.0000000  0.5000000  0.0000000
 3   0.0000000  0.3501070  0.0000000  0.0000000 -0.9367097
 4   0.0000000 -0.9367097 -0.0000000  0.0000000 -0.3501070
 5   0.0000000 -0.0000000  1.0000000  0.0000000  0.0000000
 occupations
 0.996 -0.000 -0.000  0.003  0.000
-0.000  0.998 -0.000  0.000  0.000
-0.000 -0.000  0.998  0.000  0.000
 0.003  0.000  0.000  0.993 -0.000
 0.000  0.000  0.000 -0.000  0.998
atom    2   spin  2
atom  2  spin  2
eigenvalues:  0.0000004 0.0000074 0.0287535 0.2107956 0.2107956
 eigenvectors
 1   0.8660254  0.0000000  0.0000000  0.5000000 -0.0000000
 2   0.0000000 -0.0000000 -1.0000000  0.0000000  0.0000000
 3  -0.5000000 -0.0000000  0.0000000  0.8660254  0.0000000
 4  -0.0000000  0.4214217 -0.0000000  0.0000000 -0.9068648
 5   0.0000000 -0.9068648  0.0000000 -0.0000000 -0.4214217
 occupations
 0.007 -0.000  0.000 -0.012  0.000
-0.000  0.211 -0.000  0.000  0.000
 0.000 -0.000  0.000 -0.000  0.000
-0.012  0.000 -0.000  0.022 -0.000
 0.000  0.000  0.000 -0.000  0.211
nsum =  10.8667269
 exit write_ns
 Modify starting ns matrices according to input values 
 enter write_ns
U( 1) =  3.1000
alpha( 1) =  0.0000
atom    1   Tr[ns(na)]=   7.0387207
atom    1   spin  1
atom  1  spin  1
eigenvalues:  0.9912601 0.9975801 0.9978221 0.9978221 0.9981564
 eigenvectors
 1   0.5000000  0.0000000  0.0000000 -0.8660254 -0.0000000
 2   0.8660254  0.0000000 -0.0000000  0.5000000  0.0000000
 3   0.0000000  0.3332526  0.0000000  0.0000000 -0.9428376
 4   0.0000000 -0.9428376 -0.0000000  0.0000000 -0.3332526
 5   0.0000000 -0.0000000  1.0000000  0.0000000  0.0000000
 occupations
 0.996 -0.000 -0.000  0.003  0.000
-0.000  0.998 -0.000  0.000  0.000
-0.000 -0.000  0.998  0.000  0.000
 0.003  0.000  0.000  0.993 -0.000
 0.000  0.000  0.000 -0.000  0.998
atom    1   spin  2
atom  1  spin  2
eigenvalues: -0.0000000 0.0476060 0.0476060 0.9654373 0.9954307
 eigenvectors
 1   0.8660254  0.0000000  0.0000000  0.5000000 -0.0000000
 2  -0.1016363  0.0000000  0.9791222  0.1760392 -0.0000000
 3  -0.4895611 -0.0000000 -0.2032725  0.8479447  0.0000000
 4  -0.0000000  0.4167215 -0.0000000  0.0000000 -0.9090342
 5   0.0000000 -0.9090342  0.0000000 -0.0000000 -0.4167215
 occupations
 0.012 -0.000 -0.000 -0.021  0.000
-0.000  0.990 -0.000  0.000  0.011
-0.000 -0.000  0.048 -0.000  0.000
-0.021  0.000 -0.000  0.036 -0.000
 0.000  0.011  0.000 -0.000  0.971
atom    2   Tr[ns(na)]=   7.0385747
atom    2   spin  1
atom  2  spin  1
eigenvalues:  0.9912596 0.9975606 0.9977966 0.9977966 0.9980812
 eigenvectors
 1   0.5000000  0.0000000  0.0000000 -0.8660254 -0.0000000
 2   0.8660254  0.0000000 -0.0000000  0.5000000  0.0000000
 3   0.0000000  0.4125984  0.0000000  0.0000000 -0.9109130
 4   0.0000000 -0.9109130 -0.0000000  0.0000000 -0.4125984
 5   0.0000000 -0.0000000  1.0000000  0.0000000  0.0000000
 occupations
 0.996 -0.000 -0.000  0.003  0.000
-0.000  0.998 -0.000  0.000  0.000
-0.000 -0.000  0.998  0.000  0.000
 0.003  0.000  0.000  0.993 -0.000
 0.000  0.000  0.000 -0.000  0.998
atom    2   spin  2
atom  2  spin  2
eigenvalues: -0.0000000 0.0476060 0.0476060 0.9654373 0.9954307
 eigenvectors
 1   0.8660254  0.0000000  0.0000000  0.5000000 -0.0000000
 2  -0.4624456 -0.0000000 -0.3802318  0.8009793  0.0000000
 3   0.1901159  0.0000000 -0.9248912 -0.3292904  0.0000000
 4  -0.0000000  0.4214217 -0.0000000  0.0000000 -0.9068648
 5   0.0000000 -0.9068648  0.0000000 -0.0000000 -0.4214217
 occupations
 0.012 -0.000 -0.000 -0.021  0.000
-0.000  0.990 -0.000  0.000  0.011
-0.000 -0.000  0.048 -0.000  0.000
-0.021  0.000 -0.000  0.036 -0.000
 0.000  0.011  0.000 -0.000  0.971
nsum =  14.0772954
 exit write_ns

     RESET ns to initial values (iter <= mixing_fixed_ns)


     total cpu time spent up to now is     63.22 secs

     total energy              =    -109.56880241 Ry
     Harris-Foulkes estimate   =    -110.68781016 Ry
     estimated scf accuracy    <       1.54971595 Ry

     total magnetization       =    12.00 Bohr mag/cell
     absolute magnetization    =    12.00 Bohr mag/cell

     iteration #  2     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.69E-03,  avg # of iterations =  3.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     total cpu time spent up to now is     96.87 secs

     total energy              =    -110.18790510 Ry
     Harris-Foulkes estimate   =    -112.27467231 Ry
     estimated scf accuracy    <       6.73753616 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.11 Bohr mag/cell

     iteration #  3     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.69E-03,  avg # of iterations =  2.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     total cpu time spent up to now is    128.28 secs

     total energy              =    -110.67113409 Ry
     Harris-Foulkes estimate   =    -110.85771078 Ry
     estimated scf accuracy    <       2.44659746 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     6.17 Bohr mag/cell

     iteration #  4     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.69E-03,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     total cpu time spent up to now is    158.64 secs

     total energy              =    -110.67476165 Ry
     Harris-Foulkes estimate   =    -110.81051485 Ry
     estimated scf accuracy    <       1.68872176 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     6.18 Bohr mag/cell

     iteration #  5     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.69E-03,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.176E-07 0.405E-08

     total cpu time spent up to now is    188.11 secs

     total energy              =    -110.75139774 Ry
     Harris-Foulkes estimate   =    -110.75958072 Ry
     estimated scf accuracy    <       0.12534928 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.12 Bohr mag/cell

     iteration #  6     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.83E-04,  avg # of iterations =  2.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.331E-05 0.987E-03

     total cpu time spent up to now is    219.24 secs

     total energy              =    -110.76694437 Ry
     Harris-Foulkes estimate   =    -110.76177260 Ry
     estimated scf accuracy    <       0.06039123 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.17 Bohr mag/cell

     iteration #  7     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.77E-04,  avg # of iterations =  2.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.420E-05 0.211E-02

     total cpu time spent up to now is    250.49 secs

     total energy              =    -110.78322413 Ry
     Harris-Foulkes estimate   =    -110.81949761 Ry
     estimated scf accuracy    <       0.46546960 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     6.41 Bohr mag/cell

     iteration #  8     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.77E-04,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.284E-03 0.121E-04

     total cpu time spent up to now is    282.23 secs

     total energy              =    -110.70845864 Ry
     Harris-Foulkes estimate   =    -110.78568797 Ry
     estimated scf accuracy    <       0.34448263 Ry

     total magnetization       =     6.00 Bohr mag/cell
     absolute magnetization    =     6.44 Bohr mag/cell

     iteration #  9     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.77E-04,  avg # of iterations =  3.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.388E-03 0.103E-04

     total cpu time spent up to now is    320.29 secs

     total energy              =    -110.76463767 Ry
     Harris-Foulkes estimate   =    -110.77304605 Ry
     estimated scf accuracy    <       0.04964287 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.39 Bohr mag/cell

     iteration # 10     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.10E-04,  avg # of iterations =  1.5

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.148E-04 0.726E-05

     total cpu time spent up to now is    352.98 secs

     total energy              =    -110.76350147 Ry
     Harris-Foulkes estimate   =    -110.76755845 Ry
     estimated scf accuracy    <       0.01520452 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.38 Bohr mag/cell

     iteration # 11     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.50E-05,  avg # of iterations =  7.5

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.155E-04 0.719E-05

     total cpu time spent up to now is    392.62 secs

     total energy              =    -110.76779053 Ry
     Harris-Foulkes estimate   =    -110.76836565 Ry
     estimated scf accuracy    <       0.00323230 Ry

     total magnetization       =     7.93 Bohr mag/cell
     absolute magnetization    =     8.29 Bohr mag/cell

     iteration # 12     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.02E-05,  avg # of iterations =  3.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.291E-04 0.113E-04

     total cpu time spent up to now is    426.91 secs

     total energy              =    -110.76847976 Ry
     Harris-Foulkes estimate   =    -110.76816527 Ry
     estimated scf accuracy    <       0.00081655 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.36 Bohr mag/cell

     iteration # 13     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-06,  avg # of iterations =  4.5

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.196E-04 0.882E-05

     total cpu time spent up to now is    460.93 secs

     total energy              =    -110.76864253 Ry
     Harris-Foulkes estimate   =    -110.76861049 Ry
     estimated scf accuracy    <       0.00154877 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 14     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-06,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.190E-04 0.871E-05

     total cpu time spent up to now is    491.11 secs

     total energy              =    -110.76849957 Ry
     Harris-Foulkes estimate   =    -110.76866933 Ry
     estimated scf accuracy    <       0.00155698 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 15     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-06,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.195E-04 0.859E-05

     total cpu time spent up to now is    521.20 secs

     total energy              =    -110.76839415 Ry
     Harris-Foulkes estimate   =    -110.76851544 Ry
     estimated scf accuracy    <       0.00096979 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 16     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.10E-06,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.188E-04 0.843E-05

     total cpu time spent up to now is    550.79 secs

     total energy              =    -110.76833616 Ry
     Harris-Foulkes estimate   =    -110.76841286 Ry
     estimated scf accuracy    <       0.00049899 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 17     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.12E-06,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.178E-04 0.839E-05

     total cpu time spent up to now is    580.48 secs

     total energy              =    -110.76828820 Ry
     Harris-Foulkes estimate   =    -110.76836918 Ry
     estimated scf accuracy    <       0.00019878 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 18     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-06,  avg # of iterations =  3.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.178E-04 0.840E-05

     total cpu time spent up to now is    612.76 secs

     total energy              =    -110.76835280 Ry
     Harris-Foulkes estimate   =    -110.76835365 Ry
     estimated scf accuracy    <       0.00001154 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 19     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.21E-08,  avg # of iterations =  4.5

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.180E-04 0.834E-05

     total cpu time spent up to now is    649.06 secs

     total energy              =    -110.76835740 Ry
     Harris-Foulkes estimate   =    -110.76835747 Ry
     estimated scf accuracy    <       0.00000888 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 20     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.55E-08,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.180E-04 0.834E-05

     total cpu time spent up to now is    679.01 secs

     total energy              =    -110.76835253 Ry
     Harris-Foulkes estimate   =    -110.76835792 Ry
     estimated scf accuracy    <       0.00001487 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 21     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.55E-08,  avg # of iterations =  2.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.182E-04 0.836E-05

     total cpu time spent up to now is    709.94 secs

     total energy              =    -110.76835486 Ry
     Harris-Foulkes estimate   =    -110.76835488 Ry
     estimated scf accuracy    <       0.00000147 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 22     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-09,  avg # of iterations =  3.5

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.181E-04 0.835E-05

     total cpu time spent up to now is    742.52 secs

     total energy              =    -110.76835534 Ry
     Harris-Foulkes estimate   =    -110.76835533 Ry
     estimated scf accuracy    <       0.00000246 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 23     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-09,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.181E-04 0.835E-05

     total cpu time spent up to now is    771.98 secs

     total energy              =    -110.76835548 Ry
     Harris-Foulkes estimate   =    -110.76835536 Ry
     estimated scf accuracy    <       0.00000228 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 24     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-09,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.180E-04 0.833E-05

     total cpu time spent up to now is    801.18 secs

     total energy              =    -110.76835486 Ry
     Harris-Foulkes estimate   =    -110.76835549 Ry
     estimated scf accuracy    <       0.00000255 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 25     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-09,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.183E-04 0.846E-05

     total cpu time spent up to now is    830.58 secs

     total energy              =    -110.76835498 Ry
     Harris-Foulkes estimate   =    -110.76835488 Ry
     estimated scf accuracy    <       0.00000283 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 26     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.20E-09,  avg # of iterations =  2.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.184E-04 0.852E-05

     total cpu time spent up to now is    860.31 secs

     total energy              =    -110.76835592 Ry
     Harris-Foulkes estimate   =    -110.76835515 Ry
     estimated scf accuracy    <       0.00000084 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 27     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.27E-09,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.185E-04 0.856E-05

     total cpu time spent up to now is    889.83 secs

     total energy              =    -110.76835661 Ry
     Harris-Foulkes estimate   =    -110.76835595 Ry
     estimated scf accuracy    <       0.00000048 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 28     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.99E-09,  avg # of iterations =  1.0

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.185E-04 0.855E-05

     total cpu time spent up to now is    919.46 secs

     total energy              =    -110.76835660 Ry
     Harris-Foulkes estimate   =    -110.76835665 Ry
     estimated scf accuracy    <       0.00000007 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 29     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.11E-10,  avg # of iterations =  4.5

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.185E-04 0.855E-05

     total cpu time spent up to now is    955.69 secs

     total energy              =    -110.76835665 Ry
     Harris-Foulkes estimate   =    -110.76835666 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 30     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-10,  avg # of iterations =  1.5

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.185E-04 0.855E-05

     total cpu time spent up to now is    985.12 secs

     total energy              =    -110.76835607 Ry
     Harris-Foulkes estimate   =    -110.76835665 Ry
     estimated scf accuracy    <          1.7E-09 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     iteration # 31     ecut=   100.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-11,  avg # of iterations =  3.5

     RESET ns to initial values (iter <= mixing_fixed_ns)


     negative rho (up, down):  0.185E-04 0.854E-05

     total cpu time spent up to now is   1017.31 secs

     End of self-consistent calculation
 enter write_ns
U( 1) =  3.1000
alpha( 1) =  0.0000
atom    1   Tr[ns(na)]=   6.0000000
atom    1   spin  1
atom  1  spin  1
eigenvalues:  1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 1.000  0.000  0.000  0.000  0.000
 0.000  1.000  0.000  0.000  0.000
 0.000  0.000  1.000  0.000  0.000
 0.000  0.000  0.000  1.000  0.000
 0.000  0.000  0.000  0.000  1.000
atom    1   spin  2
atom  1  spin  2
eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 0.200  0.000  0.000  0.000  0.000
 0.000  0.200  0.000  0.000  0.000
 0.000  0.000  0.200  0.000  0.000
 0.000  0.000  0.000  0.200  0.000
 0.000  0.000  0.000  0.000  0.200
atom    2   Tr[ns(na)]=   6.0000000
atom    2   spin  1
atom  2  spin  1
eigenvalues:  1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 1.000  0.000  0.000  0.000  0.000
 0.000  1.000  0.000  0.000  0.000
 0.000  0.000  1.000  0.000  0.000
 0.000  0.000  0.000  1.000  0.000
 0.000  0.000  0.000  0.000  1.000
atom    2   spin  2
atom  2  spin  2
eigenvalues:  0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
 eigenvectors
 1   1.0000000  0.0000000  0.0000000  0.0000000  0.0000000
 2   0.0000000  1.0000000  0.0000000  0.0000000  0.0000000
 3   0.0000000  0.0000000  1.0000000  0.0000000  0.0000000
 4   0.0000000  0.0000000  0.0000000  1.0000000  0.0000000
 5   0.0000000  0.0000000  0.0000000  0.0000000  1.0000000
 occupations
 0.200  0.000  0.000  0.000  0.000
 0.000  0.200  0.000  0.000  0.000
 0.000  0.000  0.200  0.000  0.000
 0.000  0.000  0.000  0.200  0.000
 0.000  0.000  0.000  0.000  0.200
nsum =  12.0000000
 exit write_ns

 ------ SPIN UP ------------


          k =-0.5000-0.5000-0.5000 ( 57016 PWs)   bands (ev):

   -10.0760 -10.0740  -9.7015  -9.7015  -9.5993  -9.5988  -9.5653  -7.8718
    -7.8718  -7.6834  -6.2804  -3.5958  -1.9534  -1.9534   0.0623   0.0624
     0.3984   1.1291

 ------ SPIN DOWN ----------


          k =-0.5000-0.5000-0.5000 ( 57016 PWs)   bands (ev):

    -5.6617  -4.2120  -4.2120  -3.8909  -3.3885  -3.3842  -2.8676  -2.8663
    -2.4253  -2.1497  -2.1497  -1.5092  -1.2947  -1.2947   0.8395   0.8395
     1.2374   1.3773

     the Fermi energy is    -3.4524 ev

!    total energy              =    -110.76835644 Ry
     Harris-Foulkes estimate   =    -110.76835607 Ry
     estimated scf accuracy    <          1.7E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -202.05900853 Ry
     hartree contribution      =     110.92762605 Ry
     xc contribution           =     -52.54131955 Ry
     ewald contribution        =      32.72206894 Ry
     Hubbard energy            =       0.18227665 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     total magnetization       =     8.00 Bohr mag/cell
     absolute magnetization    =     8.37 Bohr mag/cell

     convergence has been achieved in  31 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.185E-04 0.854E-05
     atom   1 type  1   force =     0.02076513    0.00000000    0.00000000
     atom   2 type  1   force =    -0.02076513    0.00000000    0.00000000

     Total force =     0.029366     Total SCF correction =     0.000029


     entering subroutine stress ...


     negative rho (up, down):  0.185E-04 0.854E-05
          total   stress  (Ry/bohr**3)                   (kbar)     P= 2009.64
   0.01369711   0.00000000   0.00000000       2014.91      0.00      0.00
   0.00000000   0.01364333   0.00000000          0.00   2007.00      0.00
   0.00000000   0.00000000   0.01364333          0.00      0.00   2007.00


     Writing output data file fe.save

     init_run     :     17.82s CPU     18.29s WALL (       1 calls)
     electrons    :    972.07s CPU    998.95s WALL (       1 calls)
     forces       :     21.71s CPU     21.94s WALL (       1 calls)
     stress       :     74.52s CPU     76.48s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      5.49s CPU      5.65s WALL (       1 calls)
     potinit      :      2.93s CPU      3.09s WALL (       1 calls)

     Called by electrons:
     c_bands      :    397.50s CPU    409.14s WALL (      31 calls)
     sum_band     :    246.60s CPU    250.62s WALL (      31 calls)
     v_of_rho     :     85.77s CPU     88.43s WALL (      32 calls)
     newd         :    226.99s CPU    228.45s WALL (      32 calls)
     mix_rho      :     20.42s CPU     20.79s WALL (      31 calls)

     Called by c_bands:
     init_us_2    :      9.67s CPU      9.85s WALL (     152 calls)
     cegterg      :    381.24s CPU    390.16s WALL (      62 calls)

     Called by *egterg:
     h_psi        :    292.10s CPU    292.55s WALL (     219 calls)
     s_psi        :     25.75s CPU     25.80s WALL (     241 calls)
     g_psi        :      1.63s CPU      1.64s WALL (     155 calls)
     cdiaghg      :      0.19s CPU      0.20s WALL (     217 calls)

     Called by h_psi:
     add_vuspsi   :     21.46s CPU     21.47s WALL (     219 calls)

     General routines
     calbec       :     43.79s CPU     43.89s WALL (     564 calls)
     cft3s        :    258.88s CPU    259.64s WALL (    7231 calls)
     davcio       :      0.01s CPU      5.81s WALL (     446 calls)

     Parallel routines

     PWSCF        : 18m 6.46s CPU time,    18m36.32s WALL time


   This run was terminated on:  15:23:19  18Mar2011            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=


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