[Pw_forum] Fwd: A basic question about occupations in QE output file

Shoaib Muhammad mshoaibce at gmail.com
Mon Feb 12 15:48:54 CET 2018


Dear Members,



I have purely experimental chemistry background and very recently I started
working with DFT calculations using Quantum Espresso.  I am able to
understand the input keywords from this link http://www.quantum-espresso.
org/wp-content/uploads/Doc/INPUT_PW.html but I cannot understand some parts
of the output file. Is there any similar link with description of output
file terms for people not very much familiar with DFT or some other
literature/book etc?



1-      My specific question is that I am trying to calculate DOS and band
structure of Li2IrO3 (monoclinic with C2/m space group). I have selected
ultrasoft pseudopotentials and I am able to successfully converge the SCF
calculation  for cutoff of wave function and charge. In Li2IrO3, Ir is in
+4 oxidation state with 5p6,4f14,5d5 electronic configuration (Ir metal
electronic configuration is 5p6,6s2,4f14,5d7). Occupancy in the SCF output
file at the start of first iteration for Ir is 7 and at the end of
convergence it is 8.00355.  If occupancy is representing the valence
electrons in Ir4+ why it is far from expected number of 5 (from 5d5)?.
Similarly occupancy of O2- is 5.44, instead of 6. In one part of the output
file valence of Ir is mentioned as 9?

  atomic species   valence    mass     pseudopotential

        Li             1.00     6.94100     Li( 1.00)

        Ir             9.00   192.21700     Ir( 1.00)

        O              6.00    15.99940     O ( 1.00)

Input and parts of output files are pasted at the bottom.



2-      My second question is about vc-relax calculation. I have prepared
my input file based on lattice parameters and atomic position obtained from
Rietveld refinement of synchrotron radiation based diffraction pattern so I
expect my structural input values to be reasonably correct but lattice
parameters I get after vc-relax are significantly different from the
staring values. Same thing happens for other materials well known to me. Is
it due to some mistake and wrong occupancies in SCF calculations or some
mistake in the input file? I have pasted the vc-relax input and pasted part
of the output file. I read in one QE manual that lattice parameters after
vc-relax are calculate at 0K, is it fine to compare these value with
experimental values calculated at room temperature?



3-      What does the word charge mean in the output file. Is it oxidation
state?





Best Regards,



Shoaib Muhammad, PhD

Department of Energy Science

Sungkyunkwan University

South Korea







Input file for SCF calculations:



&CONTROL

    calculation = "scf"

   /



&SYSTEM

   a                         =  5.19698e+00

    b                         =  8.98688e+00

    c                         =  5.15814e+00

    cosac                     = -3.38245e-01

    degauss                   =  1.00000e-02

    ecutrho                   =  4.00000e+02

    ecutwfc                   =  4.00000e+01

    hubbard_u(2)              =  1.00000e-10

    hubbard_u(3)              =  1.00000e-10

    ibrav                     = -12

    lda_plus_u                = .TRUE.

   nat                       = 24

    nspin                     = 2

    ntyp                      = 3

    occupations               = "smearing"

    smearing                  = "gaussian"

    starting_magnetization(1) =  0.00000e+00

    starting_magnetization(2) =  2.00000e-01

    starting_magnetization(3) =  0.00000e+00

/



&ELECTRONS

    conv_thr         =  1.00000e-06

    electron_maxstep = 200

    mixing_beta      =  4.00000e-01

    startingpot      = "atomic"

    startingwfc      = "atomic+random"

/



K_POINTS {automatic}

2  1  2  0 0 0



ATOMIC_SPECIES

Li      6.94100  Li.pbe-n-van.UPF

Ir    192.21700  Ir.pbe-n-rrkjus.UPF

O      15.99940  O.pbe-rrkjus.UPF



ATOMIC_POSITIONS {angstrom}

Li      0.000000   4.493441   0.000000

Li      2.598492   0.000000   0.000000

Li     -0.872345   0.000000   2.427059

Li      1.726147   4.493441   2.427059

Li     -0.872345   6.114225   2.427059

Li     -0.872345   2.872657   2.427059

Li      1.726147   1.620784   2.427059

Li      1.726147   7.366098   2.427059

Ir      0.000000   1.511863   0.000000

Ir      0.000000   7.475019   0.000000

Ir      2.598492   6.005304   0.000000

Ir      2.598492   2.981578   0.000000

O       0.894927   0.000000   1.133582

O       2.557367   0.000000   3.720536

O       3.493419   4.493441   1.133582

O      -0.041125   4.493441   3.720536

O       0.863499   2.877869   1.270905

O       2.588794   2.877869   3.583213

O       2.588794   6.109013   3.583213

O       0.863499   6.109013   1.270905

O       3.461991   7.371310   1.270905

O      -0.009698   7.371310   3.583213

O      -0.009698   1.615572   3.583213

O       3.461991   1.615572   1.270905







Input file for vc-relax



/



&SYSTEM

    a                         =  5.19698e+00

    b                         =  8.98688e+00

    c                         =  5.15814e+00

    cosac                     = -3.38245e-01

    degauss                   =  1.00000e-02

    ecutrho                   =  4.00000e+02

    ecutwfc                   =  4.00000e+01

    hubbard_u(2)              =  1.00000e-10

    hubbard_u(3)              =  1.00000e-10

    ibrav                     = -12

    lda_plus_u                = .TRUE.

    nat                       = 24

    nspin                     = 2

    ntyp                      = 3

    occupations               = "smearing"

    smearing                  = "gaussian"

    starting_magnetization(1) =  0.00000e+00

    starting_magnetization(2) =  2.00000e-01

    starting_magnetization(3) =  0.00000e+00

/



&ELECTRONS

    conv_thr         =  1.00000e-06

    electron_maxstep = 200

    mixing_beta      =  4.00000e-01

    startingpot      = "atomic"

    startingwfc      = "atomic+random"

/





Output file from SCF calculation





     Program PWSCF v.6.1 starts on 12Feb2018 at 17:34: 1



     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







     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 O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized



     Subspace diagonalization in iterative solution of the eigenvalue
problem:

     a serial algorithm will be used



     Found symmetry operation: I + ( -0.5000  0.5000  0.0000)

     This is a supercell, fractional translations are disabled



     G-vector sticks info

     --------------------

     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW

     Sum        5323    2131    629               206711    52291    8445





     Title:

     LIO_noU(SCF)






     bravais-lattice index     =          -12

     lattice parameter (alat)  =       9.8209  a.u.

     unit-cell volume          =    1529.9109 (a.u.)^3

     number of atoms/cell      =           24

     number of atomic types    =            3

     number of electrons       =       116.00

     number of Kohn-Sham states=           70

     kinetic-energy cutoff     =      40.0000  Ry

     charge density cutoff     =     400.0000  Ry

     convergence threshold     =      1.0E-06

     mixing beta               =       0.4000

     number of iterations used =            8  plain     mixing

     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)



     celldm(1)=   9.820869  celldm(2)=   1.729250  celldm(3)=   0.992526

     celldm(4)=   0.000000  celldm(5)=  -0.338245  celldm(6)=   0.000000



     crystal axes: (cart. coord. in units of alat)

               a(1) = (   1.000000   0.000000   0.000000 )

               a(2) = (   0.000000   1.729250   0.000000 )

               a(3) = (  -0.335717   0.000000   0.934025 )



     reciprocal axes: (cart. coord. in units 2 pi/alat)

               b(1) = (  1.000000 -0.000000  0.359431 )

               b(2) = (  0.000000  0.578285 -0.000000 )

               b(3) = (  0.000000  0.000000  1.070635 )







                l(3) =   1

     Q(r) pseudized with 0 coefficients











     atomic species   valence    mass     pseudopotential

        Li             1.00     6.94100     Li( 1.00)

        Ir             9.00   192.21700     Ir( 1.00)

        O              6.00    15.99940     O ( 1.00)



     Starting magnetic structure

     atomic species   magnetization

        Li           0.000

        Ir           0.200

        O            0.000





     Simplified LDA+U calculation (l_max = 2) with parameters (eV):

     atomic species    L          U    alpha       J0     beta

        Ir             2     0.0000   0.0000   0.0000   0.0000

        O              1     0.0000   0.0000   0.0000   0.0000







      4 Sym. Ops., with inversion, found







   Cartesian axes



     site n.     atom                  positions (alat units)

         1           Li  tau(   1) = (   0.0000000   0.8646254   0.0000000
)

         2           Li  tau(   2) = (   0.5000004   0.0000000   0.0000000
)

         3           Li  tau(   3) = (  -0.1678561   0.0000000   0.4670133
)

         4           Li  tau(   4) = (   0.3321442   0.8646254   0.4670133
)

         5           Li  tau(   5) = (  -0.1678561   1.1764958   0.4670133
)

         6           Li  tau(   6) = (  -0.1678561   0.5527551   0.4670133
)

         7           Li  tau(   7) = (   0.3321442   0.3118704   0.4670133
)

         8           Li  tau(   8) = (   0.3321442   1.4173805   0.4670133
)

         9           Ir  tau(   9) = (   0.0000000   0.2909118   0.0000000
)

        10           Ir  tau(  10) = (   0.0000000   1.4383390   0.0000000
)

        11           Ir  tau(  11) = (   0.5000004   1.1555373   0.0000000
)

        12           Ir  tau(  12) = (   0.5000004   0.5737136   0.0000000
)

        13           O   tau(  13) = (   0.1722014   0.0000000   0.2181232
)

        14           O   tau(  14) = (   0.4920871   0.0000000   0.7159035
)

        15           O   tau(  15) = (   0.6722017   0.8646254   0.2181232
)

        16           O   tau(  16) = (  -0.0079132   0.8646254   0.7159035
)

        17           O   tau(  17) = (   0.1661540   0.5537580   0.2445468
)

        18           O   tau(  18) = (   0.4981343   0.5537580   0.6894799
)

        19           O   tau(  19) = (   0.4981343   1.1754929   0.6894799
)

        20           O   tau(  20) = (   0.1661540   1.1754929   0.2445468
)

        21           O   tau(  21) = (   0.6661544   1.4183834   0.2445468
)

        22           O   tau(  22) = (  -0.0018661   1.4183834   0.6894799
)

        23           O   tau(  23) = (  -0.0018661   0.3108675   0.6894799
)

        24           O   tau(  24) = (   0.6661544   0.3108675   0.2445468
)



     number of k points=     4  gaussian smearing, width (Ry)=  0.0100

                       cart. coord. in units 2pi/alat

        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000

        k(    2) = (   0.0000000   0.0000000  -0.5353176), wk =   0.2500000

        k(    3) = (  -0.5000000   0.0000000  -0.1797153), wk =   0.2500000

        k(    4) = (  -0.5000000   0.0000000  -0.7150328), wk =   0.2500000



     Dense  grid:   206711 G-vectors     FFT dimensions: (  64, 120,  64)



     Smooth grid:    52291 G-vectors     FFT dimensions: (  40,  72,  40)



     Estimated max dynamical RAM per process >     349.92MB

     Generating pointlists ...

     new r_m :   0.1519 (alat units)  1.4915 (a.u.) for type    1

     new r_m :   0.1632 (alat units)  1.6026 (a.u.) for type    2

     new r_m :   0.1519 (alat units)  1.4915 (a.u.) for type    3



     Check: negative/imaginary core charge=   -0.000002    0.000000



     Initial potential from superposition of free atoms



     starting charge  115.96203, renormalised to  116.00000

     Number of +U iterations with fixed ns =  0

     Starting occupations:

--- enter write_ns ---

LDA+U parameters:

U( 2)     =  0.00000000

alpha( 2) =  0.00000000

U( 3)     =  0.00000000

alpha( 3) =  0.00000000

atom    9   Tr[ns(na)] (up, down, total) =   5.00000  2.00000  7.00000

   spin  1

    eigenvalues:

  1.000  1.000  1.000  1.000  1.000

    eigenvectors:

  1.000  0.000  0.000  0.000  0.000

  0.000  1.000  0.000  0.000  0.000

  0.000  0.000  1.000  0.000  0.000

  0.000  0.000  0.000  1.000  0.000

  0.000  0.000  0.000  0.000  1.000

    occupations:

  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

   spin  2

    eigenvalues:

  0.400  0.400  0.400  0.400  0.400

    eigenvectors:

  1.000  0.000  0.000  0.000  0.000

  0.000  1.000  0.000  0.000  0.000

  0.000  0.000  1.000  0.000  0.000

  0.000  0.000  0.000  1.000  0.000

  0.000  0.000  0.000  0.000  1.000

    occupations:

  0.400  0.000  0.000  0.000  0.000

  0.000  0.400  0.000  0.000  0.000

  0.000  0.000  0.400  0.000  0.000

  0.000  0.000  0.000  0.400  0.000

  0.000  0.000  0.000  0.000  0.400

atomic mag. moment =     3.000000

.

.

.

.

.



atom   11   Tr[ns(na)] (up, down, total) =   5.00000  2.00000  7.00000

   spin  1

    eigenvalues:

  1.000  1.000  1.000  1.000  1.000

    eigenvectors:

  1.000  0.000  0.000  0.000  0.000

  0.000  1.000  0.000  0.000  0.000

  0.000  0.000  1.000  0.000  0.000

  0.000  0.000  0.000  1.000  0.000

  0.000  0.000  0.000  0.000  1.000

    occupations:

  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

   spin  2

    eigenvalues:

  0.400  0.400  0.400  0.400  0.400

    eigenvectors:

  1.000  0.000  0.000  0.000  0.000

  0.000  1.000  0.000  0.000  0.000

  0.000  0.000  1.000  0.000  0.000

  0.000  0.000  0.000  1.000  0.000

  0.000  0.000  0.000  0.000  1.000

    occupations:

  0.400  0.000  0.000  0.000  0.000

  0.000  0.400  0.000  0.000  0.000

  0.000  0.000  0.400  0.000  0.000

  0.000  0.000  0.000  0.400  0.000

  0.000  0.000  0.000  0.000  0.400

atomic mag. moment =     3.000000



atomic mag. moment =     0.000000

N of occupied +U levels =   76.000000

--- exit write_ns ---

Atomic wfc used for LDA+U Projector are NOT orthogonalized

     Starting wfc are  116 randomized atomic wfcs



     total cpu time spent up to now is       28.2 secs



     Self-consistent Calculation



     iteration #  1     ecut=    40.00 Ry     beta=0.40

     Davidson diagonalization with overlap

     ethr =  1.00E-02,  avg # of iterations =  2.8

--- enter write_ns ---

LDA+U parameters:

U( 2)     =  0.00000000

alpha( 2) =  0.00000000

U( 3)     =  0.00000000

alpha( 3) =  0.00000000

atom    9   Tr[ns(na)] (up, down, total) =   3.91244  3.07752  6.98996

   spin  1

    eigenvalues:

  0.453  0.482  0.991  0.993  0.994

    eigenvectors:

  0.000  0.000  0.285  0.715  0.000

  0.707  0.000  0.211  0.081  0.000

  0.000  0.654  0.000  0.000  0.346

  0.293  0.000  0.504  0.203  0.000

  0.000  0.346  0.000  0.000  0.654

    occupations:

  0.992 -0.002 -0.000 -0.002  0.000

-0.002  0.610 -0.000 -0.245  0.000

-0.000 -0.000  0.659  0.000  0.243

-0.002 -0.245  0.000  0.834 -0.000

  0.000  0.000  0.243 -0.000  0.817

   spin  2

    eigenvalues:

  0.411  0.446  0.703  0.738  0.779

    eigenvectors:

  0.000  0.000  0.784  0.216  0.000

  0.634  0.000  0.081  0.285  0.000

  0.000  0.622  0.000  0.000  0.378

  0.366  0.000  0.135  0.499  0.000

  0.000  0.378  0.000  0.000  0.622

    occupations:

  0.711 -0.008 -0.000  0.013  0.000

-0.008  0.528 -0.000 -0.154  0.000

-0.000 -0.000  0.572  0.000  0.161

  0.013 -0.154  0.000  0.614 -0.000

  0.000  0.000  0.161 -0.000  0.653

atomic mag. moment =     0.834913

.

.

.

.

.

atom   13   Tr[ns(na)] (up, down, total) =   2.88778  2.89103  5.77881

   spin  1

    eigenvalues:

  0.942  0.952  0.994

    eigenvectors:

  0.000  0.569  0.431

  0.000  0.431  0.569

  1.000  0.000  0.000

    occupations:

  0.970  0.021 -0.000

  0.021  0.976 -0.000

-0.000 -0.000  0.942

   spin  2

    eigenvalues:

  0.948  0.961  0.982

    eigenvectors:

  0.000  0.627  0.373

  0.000  0.373  0.627

  1.000  0.000  0.000

    occupations:

  0.969  0.010 -0.000

  0.010  0.974 -0.000

-0.000 -0.000  0.948

atomic mag. moment =    -0.003247

.

.

.

.

.



atomic mag. moment =    -0.003080

N of occupied +U levels =   97.402845

--- exit write_ns ---



     total cpu time spent up to now is       38.5 secs







     iteration # 12     ecut=    40.00 Ry     beta=0.40

     Davidson diagonalization with overlap

     ethr =  2.09E-08,  avg # of iterations =  1.5



     Magnetic moment per site:

     atom:    1    charge:    0.1131    magn:    0.0013    constr:    0.0000

     atom:    2    charge:    0.1131    magn:    0.0013    constr:    0.0000

     atom:    3    charge:    0.0965    magn:    0.0001    constr:    0.0000

     atom:    4    charge:    0.0965    magn:    0.0001    constr:    0.0000

     atom:    5    charge:    0.1433    magn:    0.0018    constr:    0.0000

     atom:    6    charge:    0.1433    magn:    0.0018    constr:    0.0000

     atom:    7    charge:    0.1433    magn:    0.0018    constr:    0.0000

     atom:    8    charge:    0.1433    magn:    0.0018    constr:    0.0000

     atom:    9    charge:    4.4636    magn:    0.4811    constr:    0.0000

     atom:   10    charge:    4.4636    magn:    0.4811    constr:    0.0000

     atom:   11    charge:    4.4637    magn:    0.4811    constr:    0.0000

     atom:   12    charge:    4.4637    magn:    0.4811    constr:    0.0000

     atom:   13    charge:    5.2309    magn:    0.0813    constr:    0.0000

     atom:   14    charge:    5.2309    magn:    0.0813    constr:    0.0000

     atom:   15    charge:    5.2310    magn:    0.0812    constr:    0.0000

     atom:   16    charge:    5.2310    magn:    0.0812    constr:    0.0000

     atom:   17    charge:    5.2429    magn:    0.0814    constr:    0.0000

     atom:   18    charge:    5.2429    magn:    0.0814    constr:    0.0000

     atom:   19    charge:    5.2429    magn:    0.0814    constr:    0.0000

     atom:   20    charge:    5.2429    magn:    0.0814    constr:    0.0000

     atom:   21    charge:    5.2429    magn:    0.0814    constr:    0.0000

     atom:   22    charge:    5.2429    magn:    0.0814    constr:    0.0000

     atom:   23    charge:    5.2429    magn:    0.0814    constr:    0.0000

     atom:   24    charge:    5.2429    magn:    0.0814    constr:    0.0000



     total cpu time spent up to now is      152.1 secs



     End of self-consistent calculation

--- enter write_ns ---

LDA+U parameters:

U( 2)     =  0.00000000

alpha( 2) =  0.00000000

U( 3)     =  0.00000000

alpha( 3) =  0.00000000

atom    9   Tr[ns(na)] (up, down, total) =   4.24385  3.75954  8.00339

   spin  1

    eigenvalues:

  0.637  0.643  0.983  0.990  0.990

    eigenvectors:

  0.000  0.000  0.922  0.078  0.000

  0.723  0.000  0.018  0.259  0.000

  0.000  0.665  0.000  0.000  0.335

  0.277  0.000  0.060  0.663  0.000

  0.000  0.335  0.000  0.000  0.665

    occupations:

  0.984 -0.005 -0.000 -0.001  0.000

-0.005  0.734 -0.000 -0.158  0.000

-0.000 -0.000  0.760  0.000  0.164

-0.001 -0.158  0.000  0.892 -0.000

  0.000  0.000  0.164 -0.000  0.874

   spin  2

    eigenvalues:

  0.618  0.630  0.783  0.857  0.872

    eigenvectors:

  0.000  0.000  0.920  0.000  0.079

  0.642  0.000  0.026  0.000  0.332

  0.000  0.609  0.000  0.391  0.000

  0.358  0.000  0.053  0.000  0.588

  0.000  0.391  0.000  0.609  0.000

    occupations:

  0.790  0.016 -0.000 -0.018  0.000

  0.016  0.706 -0.000 -0.118  0.000

-0.000 -0.000  0.719  0.000  0.111

-0.018 -0.118  0.000  0.776 -0.000

  0.000  0.000  0.111 -0.000  0.768

atomic mag. moment =     0.484312

atom   13   Tr[ns(na)] (up, down, total) =   2.75595  2.68112  5.43707

   spin  1

    eigenvalues:

  0.883  0.897  0.976

    eigenvectors:

  0.000  0.571  0.429

  0.000  0.429  0.571

  1.000  0.000  0.000

    occupations:

  0.931  0.039 -0.000

  0.039  0.942 -0.000

-0.000 -0.000  0.883

   spin  2

    eigenvalues:

  0.881  0.888  0.912

    eigenvectors:

  0.000  1.000  0.000

  0.000  0.000  1.000

  1.000  0.000  0.000

    occupations:

  0.888  0.000 -0.000

  0.000  0.912 -0.000

-0.000 -0.000  0.881

atomic mag. moment =     0.074838



atomic mag. moment =     0.071508

N of occupied +U levels =   97.296853

--- exit write_ns ---



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





          k = 0.0000 0.0000 0.0000 (  6521 PWs)   bands (ev):



   -11.1226 -10.7091 -10.1242  -9.9992  -9.9586  -9.9559  -9.9371  -9.8461

    -9.8230  -9.7845  -9.7638  -9.6800   1.1188   1.1328   1.5951   1.6183

     1.8198   1.9840   2.0598   2.1069   2.1719   2.4019   2.4202   2.5099

     2.5433   2.5571   2.7952   3.1527   3.2541   3.4210   3.4326   3.5805

     3.6485   3.7178   3.7762   3.9766   4.6988   4.9405   4.9703   5.3149

     5.3202   5.3366   5.3754   5.4564   5.9397   6.0752   6.0943   6.1445

     6.3664   6.8305   6.9831   6.9862   7.0467   7.3521   7.4031   7.6434

     7.7142   7.7157   7.7708   7.8243   9.8217  10.1196  10.3802  10.5671

    10.8573  10.8916  10.8949  11.1944  11.8672  14.0647



          k = 0.0000 0.0000-0.5353 (  6530 PWs)   bands (ev):



   -10.8067 -10.3717 -10.2736 -10.2038 -10.1958 -10.0915  -9.9993  -9.9031

    -9.8931  -9.7840  -9.6508  -9.6262   1.2799   1.4884   1.6617   1.8702

     1.8916   1.9357   1.9801   2.0259   2.0719   2.0765   2.4797   2.5930

     2.6702   2.8283   2.9125   3.0646   3.2445   3.2988   3.5131   3.6015

     3.6100   3.7690   3.7824   4.0200   4.3945   4.8527   4.8661   4.9636

     5.3596   5.3877   5.6377   5.6583   5.6998   5.7267   5.8957   5.9627

     6.3536   6.9616   6.9707   7.1015   7.1525   7.2698   7.4115   7.4774

     7.6296   7.6872   7.8221   7.9390  10.0632  10.1163  10.1396  10.2549

    10.3387  10.6853  10.7091  10.7392  12.9970  14.8933



          k =-0.5000 0.0000-0.1797 (  6538 PWs)   bands (ev):



   -10.6080 -10.6079 -10.3223 -10.3223 -10.1420 -10.1419  -9.8721  -9.8720

    -9.8523  -9.8522  -9.5995  -9.5995   1.6350   1.6350   1.7072   1.7072

     1.7242   1.7242   1.7257   1.7257   2.2068   2.2069   2.2782   2.2783

     2.5464   2.5464   3.2040   3.2041   3.3044   3.3044   3.8945   3.8945

     3.9037   3.9038   4.3960   4.3960   4.5098   4.5098   5.1504   5.1504

     5.1559   5.1560   5.2889   5.2890   5.4352   5.4352   5.6562   5.6562

     6.5464   6.5464   7.0928   7.0929   7.3779   7.3780   7.4427   7.4429

     7.9044   7.9044   7.9362   7.9363  10.1156  10.1157  10.2364  10.2366

    10.4208  10.4210  10.7102  10.7104  13.7107  13.7108



          k =-0.5000 0.0000-0.7150 (  6556 PWs)   bands (ev):



   -10.5062 -10.5062 -10.1484 -10.1483 -10.1376 -10.1375 -10.0282 -10.0281

    -9.8192  -9.8191  -9.7767  -9.7765   1.4577   1.4577   1.5220   1.5220

     1.9538   1.9538   2.0111   2.0112   2.1965   2.1965   2.2321   2.2321

     2.7933   2.7934   3.0157   3.0157   3.1866   3.1867   3.6291   3.6291

     3.8384   3.8385   4.7465   4.7466   4.7926   4.7926   4.9037   4.9038

     5.0113   5.0114   5.4406   5.4406   5.5185   5.5185   5.5232   5.5232

     6.6292   6.6293   6.8955   6.8956   7.3236   7.3237   7.3823   7.3824

     7.7670   7.7670   8.0097   8.0098   9.8946   9.8948  10.3699  10.3701

    10.8911  10.8913  11.0489  11.0491  14.1355  14.1356



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





          k = 0.0000 0.0000 0.0000 (  6521 PWs)   bands (ev):



   -10.9901 -10.5745  -9.9860  -9.8563  -9.8166  -9.8141  -9.7941  -9.7048

    -9.6828  -9.6445  -9.6246  -9.5376   1.3050   1.3392   1.7286   1.8060

     1.9906   2.1443   2.2717   2.2961   2.3318   2.5641   2.5829   2.6501

     2.6544   2.8073   2.9575   3.2873   3.4754   3.6421   3.6584   3.7970

     3.8374   3.9383   3.9908   4.1150   4.8764   5.1151   5.1198   5.4129

     5.4852   5.5843   5.6189   5.7056   6.0949   6.1826   6.2969   6.3122

     6.7896   7.2178   7.3917   7.4368   7.5345   7.8319   7.8457   8.0914

     8.1002   8.2422   8.2643   8.3236  10.0474  10.3521  10.6108  10.8021

    11.0844  11.1118  11.1169  11.4133  12.0192  14.2281



          k = 0.0000 0.0000-0.5353 (  6530 PWs)   bands (ev):



   -10.6715 -10.2344 -10.1382 -10.0616 -10.0589  -9.9506  -9.8567  -9.7635

    -9.7516  -9.6424  -9.5106  -9.4836   1.4306   1.6684   1.7979   2.0191

     2.0463   2.0677   2.1587   2.2198   2.2760   2.3670   2.7092   2.7976

     2.8392   2.9891   3.0845   3.2779   3.4262   3.4978   3.7138   3.7827

     3.7850   3.8697   4.0815   4.2785   4.4679   4.9775   5.0576   5.1114

     5.5135   5.5577   5.8758   5.8765   5.9259   5.9607   6.0456   6.0725

     6.7476   7.3744   7.5134   7.5299   7.5752   7.6358   7.7810   7.9385

     8.1018   8.1514   8.3140   8.4634  10.2877  10.3622  10.3628  10.4866

    10.5677  10.9068  10.9406  10.9517  13.1477  15.0718



          k =-0.5000 0.0000-0.1797 (  6538 PWs)   bands (ev):



   -10.4722 -10.4721 -10.1845 -10.1844 -10.0003 -10.0003  -9.7323  -9.7323

    -9.7110  -9.7110  -9.4580  -9.4580   1.8426   1.8427   1.8575   1.8575

     1.9031   1.9031   1.9132   1.9132   2.4281   2.4282   2.4372   2.4372

     2.7350   2.7351   3.3549   3.3549   3.4633   3.4633   4.0800   4.0801

     4.0928   4.0928   4.5693   4.5693   4.6978   4.6978   5.3394   5.3394

     5.3664   5.3665   5.4715   5.4715   5.6333   5.6333   5.8704   5.8704

     6.9321   6.9321   7.5059   7.5060   7.7938   7.7939   7.8296   7.8296

     8.4248   8.4248   8.4426   8.4426  10.3555  10.3556  10.4606  10.4607

    10.6510  10.6511  10.9267  10.9268  13.8580  13.8581



          k =-0.5000 0.0000-0.7150 (  6556 PWs)   bands (ev):



   -10.3691 -10.3691 -10.0105 -10.0104  -9.9965  -9.9964  -9.8870  -9.8869

    -9.6799  -9.6798  -9.6359  -9.6357   1.6676   1.6677   1.6829   1.6829

     2.1314   2.1314   2.1613   2.1614   2.3404   2.3404   2.3855   2.3855

     3.0345   3.0345   3.2151   3.2151   3.4069   3.4070   3.8163   3.8163

     3.9860   3.9861   4.9164   4.9164   5.0444   5.0445   5.0619   5.0619

     5.2133   5.2133   5.5967   5.5968   5.7140   5.7140   5.7630   5.7630

     6.9944   6.9944   7.2957   7.2958   7.7023   7.7024   7.8212   7.8213

     8.2857   8.2857   8.4958   8.4958  10.1383  10.1384  10.5978  10.5980

    11.1167  11.1169  11.2649  11.2650  14.2813  14.2815



     the Fermi energy is     8.0868 ev



!    total energy              =    -631.78618814 Ry

     Harris-Foulkes estimate   =    -631.78618753 Ry

     estimated scf accuracy    <       0.00000080 Ry



     The total energy is the sum of the following terms:



     one-electron contribution =    -116.41901388 Ry

     hartree contribution      =     145.80081195 Ry

     xc contribution           =    -210.70523474 Ry

     ewald contribution        =    -450.45723358 Ry

     Hubbard energy            =       0.00000000 Ry

     smearing contrib. (-TS)   =      -0.00551789 Ry



     total magnetization       =     3.67 Bohr mag/cell

     absolute magnetization    =     3.76 Bohr mag/cell



     convergence has been achieved in  12 iterations



     Writing output data file espresso.save





     PWSCF        :  4m19.25s CPU     2m32.53s WALL





   This run was terminated on:  17:36:34  12Feb2018



=-----------------------------------------------------------
-------------------=

   JOB DONE.

=-----------------------------------------------------------
-------------------=





Part of the output file from vc-relax





Program PWSCF v.6.1 starts on 12Feb2018 at 17:56:38



     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









     Found symmetry operation: I + ( -0.5000  0.5000  0.0000)

     This is a supercell, fractional translations are disabled



     G-vector sticks info

     --------------------

     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW

     Sum        5323    2131    629               206711    52291    8445





     Title:

     LIO_noU(Optimize)






     bravais-lattice index     =          -12

     lattice parameter (alat)  =       9.8209  a.u.

     unit-cell volume          =    1529.9109 (a.u.)^3

     number of atoms/cell      =           24

     number of atomic types    =            3

     number of electrons       =       116.00

     number of Kohn-Sham states=           70

     kinetic-energy cutoff     =      40.0000  Ry

     charge density cutoff     =     400.0000  Ry

     convergence threshold     =      1.0E-06

     mixing beta               =       0.4000

     number of iterations used =            8  plain     mixing

     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     nstep                     =          100





     celldm(1)=   9.820869  celldm(2)=   1.729250  celldm(3)=   0.992526

     celldm(4)=   0.000000  celldm(5)=  -0.338245  celldm(6)=   0.000000



     crystal axes: (cart. coord. in units of alat)

               a(1) = (   1.000000   0.000000   0.000000 )

               a(2) = (   0.000000   1.729250   0.000000 )

               a(3) = (  -0.335717   0.000000   0.934025 )



     reciprocal axes: (cart. coord. in units 2 pi/alat)

               b(1) = (  1.000000 -0.000000  0.359431 )

               b(2) = (  0.000000  0.578285 -0.000000 )

               b(3) = (  0.000000  0.000000  1.070635 )









     atomic species   valence    mass     pseudopotential

        Li             1.00     6.94100     Li( 1.00)

        Ir             9.00   192.21700     Ir( 1.00)

        O              6.00    15.99940     O ( 1.00)



     Starting magnetic structure

     atomic species   magnetization

        Li           0.000

        Ir           0.200

        O            0.000





     Simplified LDA+U calculation (l_max = 2) with parameters (eV):

     atomic species    L          U    alpha       J0     beta

        Ir             2     0.0000   0.0000   0.0000   0.0000

        O              1     0.0000   0.0000   0.0000   0.0000







      4 Sym. Ops., with inversion, found







   Cartesian axes



     site n.     atom                  positions (alat units)

         1           Li  tau(   1) = (   0.0000000   0.8646254   0.0000000
)

         2           Li  tau(   2) = (   0.5000004   0.0000000   0.0000000
)

         3           Li  tau(   3) = (  -0.1678561   0.0000000   0.4670133
)

         4           Li  tau(   4) = (   0.3321442   0.8646254   0.4670133
)

         5           Li  tau(   5) = (  -0.1678561   1.1764958   0.4670133
)

         6           Li  tau(   6) = (  -0.1678561   0.5527551   0.4670133
)

         7           Li  tau(   7) = (   0.3321442   0.3118704   0.4670133
)

         8           Li  tau(   8) = (   0.3321442   1.4173805   0.4670133
)

         9           Ir  tau(   9) = (   0.0000000   0.2909118   0.0000000
)

        10           Ir  tau(  10) = (   0.0000000   1.4383390   0.0000000
)

        11           Ir  tau(  11) = (   0.5000004   1.1555373   0.0000000
)

        12           Ir  tau(  12) = (   0.5000004   0.5737136   0.0000000
)

        13           O   tau(  13) = (   0.1722014   0.0000000   0.2181232
)

        14           O   tau(  14) = (   0.4920871   0.0000000   0.7159035
)

        15           O   tau(  15) = (   0.6722017   0.8646254   0.2181232
)

        16           O   tau(  16) = (  -0.0079132   0.8646254   0.7159035
)

        17           O   tau(  17) = (   0.1661540   0.5537580   0.2445468
)

        18           O   tau(  18) = (   0.4981343   0.5537580   0.6894799
)

        19           O   tau(  19) = (   0.4981343   1.1754929   0.6894799
)

        20           O   tau(  20) = (   0.1661540   1.1754929   0.2445468
)

        21           O   tau(  21) = (   0.6661544   1.4183834   0.2445468
)

        22           O   tau(  22) = (  -0.0018661   1.4183834   0.6894799
)

        23           O   tau(  23) = (  -0.0018661   0.3108675   0.6894799
)

        24           O   tau(  24) = (   0.6661544   0.3108675   0.2445468
)



     number of k points=     4  gaussian smearing, width (Ry)=  0.0100

                       cart. coord. in units 2pi/alat

        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000

        k(    2) = (   0.0000000   0.0000000  -0.5353176), wk =   0.2500000

        k(    3) = (  -0.5000000   0.0000000  -0.1797153), wk =   0.2500000

        k(    4) = (  -0.5000000   0.0000000  -0.7150328), wk =   0.2500000



     Dense  grid:   206711 G-vectors     FFT dimensions: (  64, 120,  64)



     Smooth grid:    52291 G-vectors     FFT dimensions: (  40,  72,  40)



     Estimated max dynamical RAM per process >     349.92MB

     Generating pointlists ...

     new r_m :   0.1519 (alat units)  1.4915 (a.u.) for type    1

     new r_m :   0.1632 (alat units)  1.6026 (a.u.) for type    2

     new r_m :   0.1519 (alat units)  1.4915 (a.u.) for type    3



     Check: negative/imaginary core charge=   -0.000002    0.000000



     Initial potential from superposition of free atoms



     starting charge  115.96203, renormalised to  116.00000

     Number of +U iterations with fixed ns =  0

     Starting occupations:

--- enter write_ns ---

LDA+U parameters:

U( 2)     =  0.00000000

alpha( 2) =  0.00000000

U( 3)     =  0.00000000

alpha( 3) =  0.00000000

atom    9   Tr[ns(na)] (up, down, total) =   5.00000  2.00000  7.00000

   spin  1

    eigenvalues:

  1.000  1.000  1.000  1.000  1.000

    eigenvectors:

  1.000  0.000  0.000  0.000  0.000

  0.000  1.000  0.000  0.000  0.000

  0.000  0.000  1.000  0.000  0.000

  0.000  0.000  0.000  1.000  0.000

  0.000  0.000  0.000  0.000  1.000

    occupations:

  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

   spin  2

    eigenvalues:

  0.400  0.400  0.400  0.400  0.400

    eigenvectors:

  1.000  0.000  0.000  0.000  0.000

  0.000  1.000  0.000  0.000  0.000

  0.000  0.000  1.000  0.000  0.000

  0.000  0.000  0.000  1.000  0.000

  0.000  0.000  0.000  0.000  1.000

    occupations:

  0.400  0.000  0.000  0.000  0.000

  0.000  0.400  0.000  0.000  0.000

  0.000  0.000  0.400  0.000  0.000

  0.000  0.000  0.000  0.400  0.000

  0.000  0.000  0.000  0.000  0.400

atomic mag. moment =     3.000000

.

.

.

.

.



atom   13   Tr[ns(na)] (up, down, total) =   2.00000  2.00000  4.00000

   spin  1

    eigenvalues:

  0.667  0.667  0.667

    eigenvectors:

  1.000  0.000  0.000

  0.000  1.000  0.000

  0.000  0.000  1.000

    occupations:

  0.667  0.000  0.000

  0.000  0.667  0.000

  0.000  0.000  0.667

   spin  2

    eigenvalues:

  0.667  0.667  0.667

    eigenvectors:

  1.000  0.000  0.000

  0.000  1.000  0.000

  0.000  0.000  1.000

    occupations:

  0.667  0.000  0.000

  0.000  0.667  0.000

  0.000  0.000  0.667

atomic mag. moment =     0.000000

















iteration # 11     ecut=    40.00 Ry     beta=0.40

     Davidson diagonalization with overlap

     ethr =  4.98E-11,  avg # of iterations =  2.0



     Magnetic moment per site:

     atom:    1    charge:    0.0997    magn:    0.0033    constr:    0.0000

     atom:    2    charge:    0.0996    magn:    0.0032    constr:    0.0000

     atom:    3    charge:    0.0857    magn:    0.0008    constr:    0.0000

     atom:    4    charge:    0.0858    magn:    0.0008    constr:    0.0000

     atom:    5    charge:    0.0943    magn:    0.0014    constr:    0.0000

     atom:    6    charge:    0.0943    magn:    0.0014    constr:    0.0000

     atom:    7    charge:    0.0943    magn:    0.0014    constr:    0.0000

     atom:    8    charge:    0.0943    magn:    0.0014    constr:    0.0000

     atom:    9    charge:    4.9295    magn:    0.5100    constr:    0.0000

     atom:   10    charge:    4.9295    magn:    0.5100    constr:    0.0000

     atom:   11    charge:    4.9295    magn:    0.5100    constr:    0.0000

     atom:   12    charge:    4.9295    magn:    0.5100    constr:    0.0000

     atom:   13    charge:    5.3475    magn:    0.0861    constr:    0.0000

     atom:   14    charge:    5.3475    magn:    0.0861    constr:    0.0000

     atom:   15    charge:    5.3474    magn:    0.0861    constr:    0.0000

     atom:   16    charge:    5.3474    magn:    0.0861    constr:    0.0000

     atom:   17    charge:    5.1226    magn:    0.1020    constr:    0.0000

     atom:   18    charge:    5.1226    magn:    0.1020    constr:    0.0000

     atom:   19    charge:    5.1226    magn:    0.1020    constr:    0.0000

     atom:   20    charge:    5.1226    magn:    0.1020    constr:    0.0000

     atom:   21    charge:    5.1228    magn:    0.1019    constr:    0.0000

     atom:   22    charge:    5.1228    magn:    0.1019    constr:    0.0000

     atom:   23    charge:    5.1228    magn:    0.1019    constr:    0.0000

     atom:   24    charge:    5.1228    magn:    0.1019    constr:    0.0000



     total cpu time spent up to now is     8292.7 secs



     End of self-consistent calculation

--- enter write_ns ---

LDA+U parameters:

U( 2)     =  0.00000000

alpha( 2) =  0.00000000

U( 3)     =  0.00000000

alpha( 3) =  0.00000000

atom    9   Tr[ns(na)] (up, down, total) =   4.22608  3.73191  7.95799

   spin  1

    eigenvalues:

  0.624  0.630  0.989  0.990  0.993

    eigenvectors:

  0.000  0.000  0.000  0.993  0.007

  0.673  0.000  0.000  0.002  0.325

  0.000  0.629  0.371  0.000  0.000

  0.327  0.000  0.000  0.005  0.668

  0.000  0.371  0.629  0.000  0.000

    occupations:

  0.990  0.002 -0.000  0.001  0.000

  0.002  0.745 -0.000 -0.173  0.000

-0.000 -0.000  0.763  0.000  0.173

  0.001 -0.173  0.000  0.872 -0.000

  0.000  0.000  0.173 -0.000  0.856

   spin  2

    eigenvalues:

  0.610  0.616  0.755  0.871  0.879

    eigenvectors:

  0.002  0.000  0.005  0.000  0.993

  0.613  0.000  0.387  0.000  0.000

  0.000  0.667  0.000  0.333  0.000

  0.385  0.000  0.608  0.000  0.007

  0.000  0.333  0.000  0.667  0.000

    occupations:

  0.878 -0.005 -0.000 -0.015  0.000

-0.005  0.666 -0.000 -0.071  0.000

-0.000 -0.000  0.701  0.000  0.120

-0.015 -0.071  0.000  0.700 -0.000

  0.000  0.000  0.120 -0.000  0.787

atomic mag. moment =     0.494172



atom   13   Tr[ns(na)] (up, down, total) =   2.76577  2.68987  5.45564

   spin  1

    eigenvalues:

  0.885  0.903  0.978

    eigenvectors:

  0.000  0.814  0.186

  0.000  0.186  0.814

  1.000  0.000  0.000

    occupations:

  0.917  0.029 -0.000

  0.029  0.964 -0.000

-0.000 -0.000  0.885

   spin  2

    eigenvalues:

  0.883  0.888  0.919

    eigenvectors:

  0.000  0.167  0.833

  0.000  0.833  0.167

  1.000  0.000  0.000

    occupations:

  0.914  0.012 -0.000

  0.012  0.893 -0.000

-0.000 -0.000  0.883

atomic mag. moment =     0.075893



atomic mag. moment =     0.093488

N of occupied +U levels =   97.241114

--- exit write_ns ---



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









     the Fermi energy is     6.3779 ev



!    total energy              =    -632.03611412 Ry

     Harris-Foulkes estimate   =    -632.03611412 Ry

     estimated scf accuracy    <       0.00000001 Ry



     The total energy is the sum of the following terms:



     one-electron contribution =    -226.05267392 Ry

     hartree contribution      =     192.89971639 Ry

     xc contribution           =    -209.85963090 Ry

     ewald contribution        =    -389.01658319 Ry

     Hubbard energy            =       0.00000000 Ry

     smearing contrib. (-TS)   =      -0.00694249 Ry



     total magnetization       =     3.91 Bohr mag/cell

     absolute magnetization    =     3.98 Bohr mag/cell



     convergence has been achieved in  11 iterations
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