[Pw_forum] about the from scale_h : error

Wei Zhou zdw2000 at gmail.com
Wed Mar 3 17:15:29 CET 2010


I run the job again, it appear the new
error......................................
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #         0
     from bfgs : error #         1
     bfgs history already reset at previous step
###########################################################################
it seems that the following OLD error come from     pot_extrapolation =
'second_order' ,
    wfc_extrapolation = 'second_order' , I erase them then it disappear
 #         2
>      from electrons : error #         1
>      charge is wrong
#########################################################################
the new input leads to   bfgs history already reset at previous step
NEWINPUT
&control
    calculation='vc-relax',
    restart_mode='from_scratch',
    dt=80,
    prefix='ba',
    pseudo_dir = '/home/solid/Work/PW/pseudo/',
    outdir='/home/solid/Work/PW/temp/'
    tstress=.t.,
    tprnfor=.t.
    nstep= 100
/
 &system
    ibrav= 4,
    celldm(1)=5.6,
    celldm(3)=1.57142,
    nat= 2,
    ntyp=1,
    nbnd=30
    ecutwfc=25.0,ecutrho = 300
    nosym = .f. ,
    occupations = 'smearing' ,
    degauss = 0.012D0 ,
    smearing = 'methfessel-paxton' ,
/
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
/
 &IONS
    ion_dynamics = 'bfgs' ,
/
 &CELL
    cell_dynamics = 'bfgs' ,
   cell_factor =3.0
    press_conv_thr = 0.1 ,
    press = 500
/
ATOMIC_SPECIES
Ba  137.327 Ba.pbe-nsp-van.UPF
ATOMIC_POSITIONS {crystal}
Ba 0.3333333333333286 0.6666666666666714 0.2500000000000000
Ba 0.6666666666666714 0.3333333333333286 0.7500000000000000
K_POINTS {automatic}
14 14 8  0 0 0
NEW OUTPUT

WARNING: Unable to read mpd.hosts or list of hosts isn't provided. MPI job
will be run on the current machine only.
     Program PWSCF     v.4.1.2  starts ...
     Today is  4Mar2010 at  0: 5:18
     Parallel version (MPI)
     Number of processors in use:       4
     R & G space division:  proc/pool =    4
     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
     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...
     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a parallel distributed memory algorithm will be used,
     eigenstates matrixes will be distributed block like on
     ortho sub-group =    2*   2 procs

     Planes per process (thick) : nr3 = 50 npp =  13 ncplane = 1024
     Planes per process (smooth): nr3s= 30 npps=   8 ncplanes=  324

     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1    13    162     5256    8     53     1009     19      195
        2    13    163     5261    8     52      990     18      192
        3    12    162     5254    7     53     1003     18      192
        4    12    162     5254    7     53      993     18      194
     tot     50    649    21025   30    211     3995     73      773


     bravais-lattice index     =            4
     lattice parameter (a_0)   =       5.6000  a.u.
     unit-cell volume          =     238.9940 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =        20.00
     number of Kohn-Sham states=           30
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     nstep                     =          100

     celldm(1)=   5.600000  celldm(2)=   0.000000  celldm(3)=   1.571420
     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) = ( -0.500000  0.866025  0.000000 )
               a(3) = (  0.000000  0.000000  1.571420 )
     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.577350  0.000000 )
               b(2) = (  0.000000  1.154701  0.000000 )
               b(3) = (  0.000000  0.000000  0.636367 )

     PseudoPot. # 1 for Ba read from file Ba.pbe-nsp-van.UPF
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  907 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  6 coefficients,  rinner =    1.200   1.200   1.200
                                                       1.200   1.200
     atomic species   valence    mass     pseudopotential
        Ba            10.00   137.32700     Ba( 1.00)
     24 Sym.Ops. (with inversion)

   Cartesian axes
     site n.     atom                  positions (a_0 units)
         1           Ba  tau(  1) = (   0.0000000   0.5773503   0.3928550  )
         2           Ba  tau(  2) = (   0.5000000   0.2886751   1.1785650  )
     number of k points=  120  gaussian broad. (Ry)=  0.0120     ngauss =
1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
        k(    2) = (   0.0000000   0.0000000   0.0795459), wk =   0.0025510
        k(    3) = (   0.0000000   0.0000000   0.1590918), wk =   0.0025510
        ....................
        k(  119) = (   0.2857143   0.5773503   0.2386377), wk =   0.0153061
        k(  120) = (   0.2857143   0.5773503  -0.3181836), wk =   0.0076531
     G cutoff =  238.3074  (  21025 G-vectors)     FFT grid: ( 32, 32, 50)
     G cutoff =   79.4358  (   3995 G-vectors)  smooth grid: ( 18, 18, 30)
     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.06 Mb     (    135,  30)
        NL pseudopotentials             0.07 Mb     (    135,  36)
        Each V/rho on FFT grid          0.20 Mb     (  13312)
        Each G-vector array             0.04 Mb     (   5256)
        G-vector shells                 0.04 Mb     (   5256)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.25 Mb     (    135, 120)
        Each subspace H/S matrix        0.22 Mb     (    120, 120)
        Each <psi_i|beta_j> matrix      0.02 Mb     (     36,  30)
        Arrays for rho mixing           1.62 Mb     (  13312,   8)
     Initial potential from superposition of free atoms
     starting charge   19.97000, renormalised to   20.00000
     Starting wfc are   26 atomic +    4 random wfc
     total cpu time spent up to now is      2.04 secs
     per-process dynamical memory:     7.7 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.2
     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold
     Davidson diagonalization with overlap
     ethr =  7.21E-04,  avg # of iterations =  1.1
     total cpu time spent up to now is     17.11 secs
     total energy              =    -180.05547275 Ry
     Harris-Foulkes estimate   =    -180.15409713 Ry
     estimated scf accuracy    <       0.14546748 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.27E-04,  avg # of iterations =  2.6
     total cpu time spent up to now is     22.42 secs
     total energy              =    -180.08201004 Ry
     Harris-Foulkes estimate   =    -180.08310411 Ry
     estimated scf accuracy    <       0.00157673 Ry
     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.88E-06,  avg # of iterations =  6.2
     total cpu time spent up to now is     34.99 secs
     total energy              =    -180.08234243 Ry
     Harris-Foulkes estimate   =    -180.08239032 Ry
     estimated scf accuracy    <       0.00008663 Ry
     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.33E-07,  avg # of iterations =  2.2
     total cpu time spent up to now is     39.67 secs
     total energy              =    -180.08234940 Ry
     Harris-Foulkes estimate   =    -180.08234952 Ry
     estimated scf accuracy    <       0.00000068 Ry
     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.38E-09,  avg # of iterations =  2.1
     total cpu time spent up to now is     44.58 secs
     total energy              =    -180.08234965 Ry
     Harris-Foulkes estimate   =    -180.08234968 Ry
     estimated scf accuracy    <       0.00000010 Ry
     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.00E-10,  avg # of iterations =  2.0
     total cpu time spent up to now is     49.37 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
    -7.5077  -4.2553   4.8253  12.5286  12.5286  14.2044  14.2044  14.8220
    21.7352  23.9498  25.7465  25.7465  26.0251  27.1761  27.5311  27.5311
    27.5552  27.5552  27.9377  28.2291  28.2291  28.3829  31.2562  36.6993
    36.6993  39.3932  39.3933  41.4102  41.4102  41.6156
..................................
          k = 0.2857 0.5774-0.3182 (   502 PWs)   bands (ev):
    -3.8637  -3.8637   6.1211   6.1211   7.9395   7.9395  12.7061  12.7061
    22.8290  22.8290  23.7925  23.7925  26.8634  26.8634  28.8438  28.8438
    29.1672  29.1672  36.0364  36.0364  37.1475  37.1475  37.9938  37.9938
    38.8055  38.8055  39.9043  39.9043  41.2094  41.2094
     the Fermi energy is    23.2963 ev
!    total energy              =    -180.08234966 Ry
     Harris-Foulkes estimate   =    -180.08234967 Ry
     estimated scf accuracy    <          9.8E-09 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      31.54953500 Ry
     hartree contribution      =       3.68728415 Ry
     xc contribution           =     -98.07090733 Ry
     ewald contribution        =    -117.24829605 Ry
     smearing contrib. (-TS)   =       0.00003456 Ry
     convergence has been achieved in   6 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)     P=
356.42
   0.00262856   0.00000000   0.00000000        386.67      0.00      0.00
   0.00000000   0.00262856   0.00000000          0.00    386.67      0.00
   0.00000000   0.00000000   0.00201147          0.00      0.00    295.90

     BFGS Geometry Optimization
     number of scf cycles    =   1
     number of bfgs steps    =   0
     enthalpy new            =    -179.2700254431 Ry
     new trust radius        =       0.2000000000 bohr
     new conv_thr            =       0.0000000100 Ry
     new unit-cell volume =    214.73402 a.u.^3 (    31.82030 Ang^3 )
CELL_PARAMETERS (alat)
   0.972380845   0.000000000   0.000000000
  -0.486190423   0.842106514   0.000000000
   0.000000000   0.000000000   1.493252878
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

     Writing output data file ba.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
       ..........................
        k(  120) = (   0.2938296   0.5937491  -0.3348395), wk =   0.0076531
     extrapolated charge   17.74385, renormalised to   20.00000
     total cpu time spent up to now is     51.94 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  8.5
     total cpu time spent up to now is     68.08 secs
     total energy              =    -179.97041147 Ry
     Harris-Foulkes estimate   =    -177.83374248 Ry
     estimated scf accuracy    <       0.03695251 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-04,  avg # of iterations =  4.8
     total cpu time spent up to now is     78.31 secs
     total energy              =    -180.02045962 Ry
     Harris-Foulkes estimate   =    -180.03224157 Ry
     estimated scf accuracy    <       0.02356776 Ry
     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-04,  avg # of iterations =  2.2
     total cpu time spent up to now is     82.89 secs
     total energy              =    -180.01971209 Ry
     Harris-Foulkes estimate   =    -180.02210285 Ry
     estimated scf accuracy    <       0.00370170 Ry
     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-05,  avg # of iterations =  4.1
     total cpu time spent up to now is     89.82 secs
     total energy              =    -180.02038207 Ry
     Harris-Foulkes estimate   =    -180.02040479 Ry
     estimated scf accuracy    <       0.00004705 Ry
     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.35E-07,  avg # of iterations =  2.6
     total cpu time spent up to now is     95.23 secs
     total energy              =    -180.02038810 Ry
     Harris-Foulkes estimate   =    -180.02039556 Ry
     estimated scf accuracy    <       0.00000846 Ry
     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.23E-08,  avg # of iterations =  2.0
     total cpu time spent up to now is    100.06 secs
     total energy              =    -180.02039034 Ry
     Harris-Foulkes estimate   =    -180.02039133 Ry
     estimated scf accuracy    <       0.00000130 Ry
     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.52E-09,  avg # of iterations =  2.0
     total cpu time spent up to now is    104.86 secs
     total energy              =    -180.02039065 Ry
     Harris-Foulkes estimate   =    -180.02039066 Ry
     estimated scf accuracy    <       0.00000002 Ry
     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.60E-11,  avg # of iterations =  1.7
     total cpu time spent up to now is    109.07 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
    -5.9352  -1.5838   6.3491  15.1342  15.1342  17.3993  17.3993  18.5458
    23.8348  25.7969  27.8380  28.1470  28.1470  29.7371  29.7371  30.2050
    30.2050  30.2872  30.2872  30.5813  31.5261  31.6805  34.0063  40.1211
    40.1211  43.4906  43.4906  44.4380  45.4547  45.5237
.................................
          k = 0.2938 0.5937-0.3348 (   502 PWs)   bands (ev):
    -1.3659  -1.3659   7.7590   7.7590   9.9393   9.9393  15.8344  15.8344
    25.4841  25.4841  26.3126  26.3126  29.2729  29.2729  31.4118  31.4118
    31.5406  31.5406  39.6484  39.6484  41.0258  41.0258  41.4271  41.4271
    42.4194  42.4194  43.1321  43.1321  44.4583  44.4583
     the Fermi energy is    25.6489 ev
!    total energy              =    -180.02039065 Ry
     Harris-Foulkes estimate   =    -180.02039065 Ry
     estimated scf accuracy    <          1.0E-09 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      36.88903660 Ry
     hartree contribution      =       2.91419118 Ry
     xc contribution           =     -98.35334426 Ry
     ewald contribution        =    -121.47020511 Ry
     smearing contrib. (-TS)   =      -0.00006906 Ry
     convergence has been achieved in   8 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)     P=
421.03
   0.00318745   0.00000000   0.00000000        468.89      0.00      0.00
   0.00000000   0.00318745   0.00000000          0.00    468.89      0.00
   0.00000000   0.00000000   0.00221141          0.00      0.00    325.31

     number of scf cycles    =   2
     number of bfgs steps    =   1
     enthalpy old            =    -179.2700254431 Ry
     enthalpy new            =    -179.2905244161 Ry
     CASE: enthalpy_new < enthalpy_old
     new trust radius        =       0.6259677229 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =    156.64138 a.u.^3 (    23.21186 Ang^3 )
CELL_PARAMETERS (alat)
   0.917924413   0.000000000   0.000000000
  -0.458962207   0.794945860   0.000000000
   0.000000000   0.000000000   1.222356706
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

     Writing output data file ba.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
       ...............................
        k(  120) = (   0.3112612   0.6289737  -0.4090459), wk =   0.0076531
     negative rho (up, down):  0.677E-01 0.000E+00
     extrapolated charge   12.59385, renormalised to   20.00000
     total cpu time spent up to now is    111.68 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  9.8
     total cpu time spent up to now is    133.65 secs
     total energy              =    -179.47443727 Ry
     Harris-Foulkes estimate   =    -172.02041237 Ry
     estimated scf accuracy    <       0.93334584 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.67E-03,  avg # of iterations =  2.0
     total cpu time spent up to now is    138.56 secs
     total energy              =    -179.88867067 Ry
     Harris-Foulkes estimate   =    -179.95675136 Ry
     estimated scf accuracy    <       0.11333799 Ry
     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.67E-04,  avg # of iterations =  1.5
     total cpu time spent up to now is    142.62 secs
     total energy              =    -179.90133852 Ry
     Harris-Foulkes estimate   =    -179.90341794 Ry
     estimated scf accuracy    <       0.00351700 Ry
     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-05,  avg # of iterations =  3.8
     total cpu time spent up to now is    149.90 secs
     total energy              =    -179.90233358 Ry
     Harris-Foulkes estimate   =    -179.90233707 Ry
     estimated scf accuracy    <       0.00006717 Ry
     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.36E-07,  avg # of iterations =  1.6
     total cpu time spent up to now is    154.02 secs
     total energy              =    -179.90233517 Ry
     Harris-Foulkes estimate   =    -179.90233792 Ry
     estimated scf accuracy    <       0.00000590 Ry
     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-08,  avg # of iterations =  2.0
     total cpu time spent up to now is    158.80 secs
     total energy              =    -179.90233645 Ry
     Harris-Foulkes estimate   =    -179.90233677 Ry
     estimated scf accuracy    <       0.00000045 Ry
     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-09,  avg # of iterations =  2.0
     total cpu time spent up to now is    163.46 secs
     total energy              =    -179.90233654 Ry
     Harris-Foulkes estimate   =    -179.90233655 Ry
     estimated scf accuracy    <          2.0E-09 Ry
     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.84E-12,  avg # of iterations =  2.0
     total cpu time spent up to now is    168.35 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
....................................
          k = 0.3113 0.6290-0.4090 (   502 PWs)   bands (ev):
     6.5449   6.5449  12.9235  12.9235  16.6333  16.6333  28.0681  28.0681
    34.9379  34.9379  36.1481  36.1481  36.4713  36.4713  38.1682  38.1682
    39.5333  39.5333  51.6150  51.6150  52.1986  52.1986  53.3102  53.3102
    54.3922  54.3922  55.1422  55.1422  56.9701  56.9701
     the Fermi energy is    33.6028 ev
!    total energy              =    -179.90233655 Ry
     Harris-Foulkes estimate   =    -179.90233655 Ry
     estimated scf accuracy    <          1.8E-11 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      52.48807247 Ry
     hartree contribution      =       1.47883554 Ry
     xc contribution           =     -99.48143242 Ry
     ewald contribution        =    -134.38785054 Ry
     smearing contrib. (-TS)   =       0.00003841 Ry
     convergence has been achieved in   8 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)     P=
94.16
  -0.00125433   0.00000000   0.00000000       -184.52      0.00      0.00
   0.00000000  -0.00125433   0.00000000          0.00   -184.52      0.00
   0.00000000   0.00000000   0.00442894          0.00      0.00    651.52

     number of scf cycles    =   3
     number of bfgs steps    =   2
     enthalpy old            =    -179.2905244161 Ry
     enthalpy new            =    -179.3699232118 Ry
     CASE: enthalpy_new < enthalpy_old
     new trust radius        =       0.8000000000 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =    104.85025 a.u.^3 (    15.53720 Ang^3 )
CELL_PARAMETERS (alat)
   0.859403261   0.000000000   0.000000000
  -0.429701630   0.744265056   0.000000000
   0.000000000   0.000000000   0.933427905
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

     Writing output data file ba.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
        k(    2) = (   0.0000000   0.0000000   0.1339150), wk =   0.0025510
    ..............................
        k(  120) = (   0.3324566   0.6718037  -0.5356600), wk =   0.0076531
     negative rho (up, down):  0.351E+00 0.000E+00
     extrapolated charge   10.13575, renormalised to   20.00000
     total cpu time spent up to now is    170.97 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 10.6
     negative rho (up, down):  0.130E-01 0.000E+00
     total cpu time spent up to now is    193.72 secs
     total energy              =    -179.24824037 Ry
     Harris-Foulkes estimate   =    -168.88154073 Ry
     estimated scf accuracy    <       2.18401744 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0
     total cpu time spent up to now is    198.42 secs
     total energy              =    -179.69005728 Ry
     Harris-Foulkes estimate   =    -179.86172588 Ry
     estimated scf accuracy    <       0.29293488 Ry
     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.46E-03,  avg # of iterations =  1.8
     total cpu time spent up to now is    202.74 secs
     total energy              =    -179.74060594 Ry
     Harris-Foulkes estimate   =    -179.74228940 Ry
     estimated scf accuracy    <       0.00489558 Ry
     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-05,  avg # of iterations =  4.3
     total cpu time spent up to now is    210.28 secs
     total energy              =    -179.74103742 Ry
     Harris-Foulkes estimate   =    -179.74114368 Ry
     estimated scf accuracy    <       0.00023344 Ry
     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-06,  avg # of iterations =  2.1
     total cpu time spent up to now is    214.75 secs
     total energy              =    -179.74107283 Ry
     Harris-Foulkes estimate   =    -179.74107660 Ry
     estimated scf accuracy    <       0.00000767 Ry
     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-08,  avg # of iterations =  1.9
     total cpu time spent up to now is    219.39 secs
     total energy              =    -179.74107448 Ry
     Harris-Foulkes estimate   =    -179.74107457 Ry
     estimated scf accuracy    <       0.00000016 Ry
     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.81E-10,  avg # of iterations =  2.0
     total cpu time spent up to now is    223.97 secs
     total energy              =    -179.74107452 Ry
     Harris-Foulkes estimate   =    -179.74107452 Ry
     estimated scf accuracy    <          2.0E-09 Ry
     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-11,  avg # of iterations =  2.0
     total cpu time spent up to now is    228.59 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
     5.5692  23.0444  29.6262  31.2173  31.2173  38.1786  38.2595  39.6413
    39.6413  44.3136  46.3391  46.3391  48.7016  48.7016  49.9016  49.9016
    55.6021  55.7915  55.7915  60.5507  63.8747  67.5483  67.9935  68.6188
    71.0641  80.9428  80.9428  84.4543  84.4543  86.7874
,,,,,,,,,,,,,
          k = 0.3325 0.6718-0.5357 (   502 PWs)   bands (ev):
    18.3684  18.3684  21.8538  21.8538  27.6028  27.6028  42.4759  42.4759
    44.0063  44.0063  46.9012  46.9012  51.8586  51.8586  53.2917  53.2917
    61.2534  61.2534  63.0859  63.0859  67.4868  67.4868  67.9459  67.9459
    71.7649  71.7649  74.7165  74.7165  78.4559  78.4559
     the Fermi energy is    44.3659 ev
!    total energy              =    -179.74107452 Ry
     Harris-Foulkes estimate   =    -179.74107452 Ry
     estimated scf accuracy    <          1.0E-10 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      73.05190263 Ry
     hartree contribution      =       1.17111934 Ry
     xc contribution           =    -101.75584475 Ry
     ewald contribution        =    -152.20821369 Ry
     smearing contrib. (-TS)   =      -0.00003804 Ry
     convergence has been achieved in   8 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)
P=-1463.24
  -0.02144561   0.00000000   0.00000000      -3154.76      0.00      0.00
   0.00000000  -0.02144561   0.00000000          0.00  -3154.76      0.00
   0.00000000   0.00000000   0.01305057          0.00      0.00   1919.80

     number of scf cycles    =   4
     number of bfgs steps    =   3
     enthalpy old            =    -179.3699232118 Ry
     enthalpy new            =    -179.3846956927 Ry
     CASE: enthalpy_new < enthalpy_old
     new trust radius        =       0.8000000000 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =     71.19555 a.u.^3 (    10.55009 Ang^3 )
CELL_PARAMETERS (alat)
   0.812946837   0.000000000   0.000000000
  -0.406473419   0.704032613   0.000000000
   0.000000000   0.000000000   0.708327035
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

     Writing output data file ba.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
        .........................
        k(  120) = (   0.3514551   0.7101944  -0.7058886), wk =   0.0076531
     negative rho (up, down):  0.274E+00 0.000E+00
     extrapolated charge   10.56002, renormalised to   20.00000
     total cpu time spent up to now is    231.19 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  9.4
     negative rho (up, down):  0.272E-01 0.000E+00
     total cpu time spent up to now is    250.50 secs
     total energy              =    -178.64688266 Ry
     Harris-Foulkes estimate   =    -167.34159333 Ry
     estimated scf accuracy    <       1.44120252 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.21E-03,  avg # of iterations =  2.1
     negative rho (up, down):  0.251E-02 0.000E+00
     total cpu time spent up to now is    255.41 secs
     total energy              =    -179.10663630 Ry
     Harris-Foulkes estimate   =    -179.40324157 Ry
     estimated scf accuracy    <       0.53596630 Ry
     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.68E-03,  avg # of iterations =  1.1
     total cpu time spent up to now is    259.46 secs
     total energy              =    -179.17020799 Ry
     Harris-Foulkes estimate   =    -179.18027458 Ry
     estimated scf accuracy    <       0.01870046 Ry
     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.35E-05,  avg # of iterations =  2.6
     total cpu time spent up to now is    264.74 secs
     total energy              =    -179.17306320 Ry
     Harris-Foulkes estimate   =    -179.17425111 Ry
     estimated scf accuracy    <       0.00156877 Ry
     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.84E-06,  avg # of iterations =  2.2
     total cpu time spent up to now is    269.98 secs
     total energy              =    -179.17349690 Ry
     Harris-Foulkes estimate   =    -179.17369743 Ry
     estimated scf accuracy    <       0.00031491 Ry
     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.57E-06,  avg # of iterations =  1.2
     total cpu time spent up to now is    273.86 secs
     total energy              =    -179.17355726 Ry
     Harris-Foulkes estimate   =    -179.17355727 Ry
     estimated scf accuracy    <       0.00000006 Ry
     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.80E-10,  avg # of iterations =  3.0
     total cpu time spent up to now is    279.89 secs
     total energy              =    -179.17355744 Ry
     Harris-Foulkes estimate   =    -179.17355745 Ry
     estimated scf accuracy    <       0.00000002 Ry
     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.57E-11,  avg # of iterations =  1.0
     total cpu time spent up to now is    283.60 secs
     total energy              =    -179.17355744 Ry
     Harris-Foulkes estimate   =    -179.17355744 Ry
     estimated scf accuracy    <          6.2E-09 Ry
     iteration #  9     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.12E-11,  avg # of iterations =  1.0
     total cpu time spent up to now is    287.35 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
    15.4481  39.7850  44.0999  44.0999  46.0647  50.1706  51.4429  51.4429
    58.1753  58.1753  58.2773  64.5063  64.5063  68.6558  68.6558  74.0360
    74.0360  74.6890  75.9570  76.5327  78.1704  84.8112  89.6712  98.7488
   103.0497 103.0497 108.9915 108.9915 110.1470 114.6047
................................
          k = 0.3515 0.7102-0.7059 (   502 PWs)   bands (ev):
    33.7648  33.7648  35.4623  35.4623  42.9595  42.9595  51.9894  51.9894
    54.3233  54.3233  62.7888  62.7888  71.2510  71.2510  72.5335  72.5335
    77.6884  77.6884  80.9953  80.9953  83.6399  83.6399  87.9481  87.9481
    94.2206  94.2206 101.3399 101.3399 106.5786 106.5786
     the Fermi energy is    59.3072 ev
!    total energy              =    -179.17355744 Ry
     Harris-Foulkes estimate   =    -179.17355744 Ry
     estimated scf accuracy    <          1.2E-10 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      95.21570945 Ry
     hartree contribution      =       2.07799243 Ry
     xc contribution           =    -105.27402935 Ry
     ewald contribution        =    -171.19320324 Ry
     smearing contrib. (-TS)   =      -0.00002673 Ry
     convergence has been achieved in   9 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)     P=
9145.21
   0.06562285   0.00000000   0.00000000       9653.45      0.00      0.00
   0.00000000   0.06562285   0.00000000          0.00   9653.45      0.00
   0.00000000   0.00000000   0.05525797          0.00      0.00   8128.73

     number of scf cycles    =   5
     number of bfgs steps    =   4
     enthalpy old            =    -179.3846956927 Ry
     enthalpy new            =    -178.9315686586 Ry
     CASE: enthalpy_new > enthalpy_old
     new trust radius        =       0.0384028778 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =    103.49817 a.u.^3 (    15.33685 Ang^3 )
CELL_PARAMETERS (alat)
   0.857682746   0.000000000   0.000000000
  -0.428841373   0.742775046   0.000000000
   0.000000000   0.000000000   0.925091288
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

     Writing output data file ba.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
       ...................................
        k(  120) = (   0.3331235   0.6731513  -0.5404872), wk =   0.0076531
     extrapolated charge   26.23280, renormalised to   20.00000
     total cpu time spent up to now is    289.95 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  9.7
.........................
     iteration #  8     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-11,  avg # of iterations =  1.0
     total cpu time spent up to now is    342.11 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
     5.8273  23.5040  30.4240  31.5696  31.5696  38.4142  38.5967  40.0372
    40.0372  44.9606  46.7839  46.7839  49.0936  49.0936  50.5079  50.5079
    56.1462  56.2944  56.2944  61.1463  64.5519  68.2284  68.2619  69.2114
    72.4177  81.9375  81.9375  85.2932  85.2932  87.5564
........................... (ev):
    17.1914  18.3584  23.1111  24.3348  25.6382  30.4686  41.5415  42.2213
    45.1268  46.1126  46.8533  47.7179  49.5076  50.8922  51.6181  59.0630
    61.5914  62.3802  64.2027  64.6797  66.4074  68.1675  68.3861  69.6784
    71.3278  72.1637  75.5506  75.8883  77.4138  78.5614
          k = 0.3331 0.6732-0.5405 (   502 PWs)   bands (ev):
    18.8082  18.8082  22.2113  22.2113  28.0309  28.0309  42.7774  42.7774
    44.2743  44.2743  47.3200  47.3200  52.6149  52.6149  53.8894  53.8894
    61.6755  61.6755  63.8138  63.8138  67.9827  67.9827  68.5344  68.5344
    72.1968  72.1968  75.4449  75.4449  79.3829  79.3829
     the Fermi energy is    44.7773 ev
!    total energy              =    -179.73781004 Ry
     Harris-Foulkes estimate   =    -179.73781004 Ry
     estimated scf accuracy    <          7.7E-10 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      73.74379969 Ry
     hartree contribution      =       1.18401837 Ry
     xc contribution           =    -101.85015411 Ry
     ewald contribution        =    -152.81538341 Ry
     smearing contrib. (-TS)   =      -0.00009058 Ry
     convergence has been achieved in   8 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)
P=-1435.79
  -0.02113062   0.00000000   0.00000000      -3108.42      0.00      0.00
   0.00000000  -0.02113062   0.00000000          0.00  -3108.42      0.00
   0.00000000   0.00000000   0.01298040          0.00      0.00   1909.48

     number of scf cycles    =   6
     number of bfgs steps    =   4
     enthalpy old            =    -179.3846956927 Ry
     enthalpy new            =    -179.3860268628 Ry
     CASE: enthalpy_new < enthalpy_old
     new trust radius        =       0.0896283779 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =     99.43360 a.u.^3 (    14.73454 Ang^3 )
CELL_PARAMETERS (alat)
   0.852195584   0.000000000   0.000000000
  -0.426097792   0.738023025   0.000000000
   0.000000000   0.000000000   0.900243251
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

     Writing output data file ba.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
       ..........................
        k(  119) = (   0.3352684   0.6774856   0.4165541), wk =   0.0153061
        k(  120) = (   0.3352684   0.6774856  -0.5554054), wk =   0.0076531
     extrapolated charge   19.18368, renormalised to   20.00000
     total cpu time spent up to now is    344.73 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.4
     total cpu time spent up to now is    356.64 secs
     total energy              =    -179.72530352 Ry
     Harris-Foulkes estimate   =    -178.59036770 Ry
     estimated scf accuracy    <       0.00250457 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-05,  avg # of iterations =  2.4
     total cpu time spent up to now is    362.99 secs
     total energy              =    -179.72796316 Ry
     Harris-Foulkes estimate   =    -179.72886706 Ry
     estimated scf accuracy    <       0.00197369 Ry
     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.87E-06,  avg # of iterations =  1.0
     total cpu time spent up to now is    366.76 secs
     total energy              =    -179.72795336 Ry
     Harris-Foulkes estimate   =    -179.72811597 Ry
     estimated scf accuracy    <       0.00025632 Ry
     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-06,  avg # of iterations =  1.6
     total cpu time spent up to now is    370.87 secs
     total energy              =    -179.72800701 Ry
     Harris-Foulkes estimate   =    -179.72800770 Ry
     estimated scf accuracy    <       0.00000140 Ry
     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.99E-09,  avg # of iterations =  2.0
     total cpu time spent up to now is    375.56 secs
     total energy              =    -179.72800737 Ry
     Harris-Foulkes estimate   =    -179.72800740 Ry
     estimated scf accuracy    <       0.00000005 Ry
     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.75E-10,  avg # of iterations =  1.7
     total cpu time spent up to now is    379.85 secs
     total energy              =    -179.72800738 Ry
     Harris-Foulkes estimate   =    -179.72800738 Ry
     estimated scf accuracy    <          6.4E-09 Ry
     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.19E-11,  avg # of iterations =  1.1
     total cpu time spent up to now is    383.61 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
     6.6504  24.9563  32.7042  32.7042  32.9176  39.1516  39.6811  41.2824
    41.2824  47.0674  48.2089  48.2089  50.2876  50.2876  52.4595  52.4595
    57.8283  57.8283  57.8820  62.9031  66.6338  69.1172  70.5208  71.0836
    76.6262  84.9178  84.9178  87.8810  87.8810  89.8982
      .....................................................
          k = 0.3353 0.6775-0.5554 (   502 PWs)   bands (ev):
    20.2020  20.2020  23.3499  23.3499  29.3869  29.3869  43.7260  43.7260
    45.1056  45.1056  48.6637  48.6637  54.9654  54.9654  55.7687  55.7687
    62.8357  62.8357  66.1346  66.1346  69.5380  69.5380  70.4903  70.4903
    73.5784  73.5784  77.7822  77.7822  82.2868  82.2868
     the Fermi energy is    46.0891 ev
!    total energy              =    -179.72800738 Ry
     Harris-Foulkes estimate   =    -179.72800738 Ry
     estimated scf accuracy    <          1.4E-11 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      75.90515140 Ry
     hartree contribution      =       1.22730797 Ry
     xc contribution           =    -102.15110174 Ry
     ewald contribution        =    -154.70941157 Ry
     smearing contrib. (-TS)   =       0.00004656 Ry
     convergence has been achieved in   7 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)
P=-1243.50
  -0.01950049   0.00000000   0.00000000      -2868.62      0.00      0.00
   0.00000000  -0.01950049   0.00000000          0.00  -2868.62      0.00
   0.00000000   0.00000000   0.01364151          0.00      0.00   2006.74

     number of scf cycles    =   7
     number of bfgs steps    =   5
     enthalpy old            =    -179.3860268628 Ry
     enthalpy new            =    -179.3900394018 Ry
     CASE: enthalpy_new < enthalpy_old
     new trust radius        =       0.0109747992 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =     98.87261 a.u.^3 (    14.65141 Ang^3 )
CELL_PARAMETERS (alat)
   0.850178895   0.000000000   0.000000000
  -0.425089447   0.736276520   0.000000000
   0.000000000   0.000000000   0.899416045
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

................................
          k = 0.3454 0.6980-0.5528 (   502 PWs)   bands (ev):
    22.4024  22.4024  25.2682  25.2682  31.1297  31.1297  45.2919  45.2919
    47.0063  47.0063  51.4668  51.4668  56.5583  56.5583  58.1957  58.1957
    66.0015  66.0015  68.5914  68.5914  72.2169  72.2169  73.4280  73.4280
    76.8283  76.8283  82.1497  82.1497  84.8128  84.8128
     the Fermi energy is    48.2425 ev
!    total energy              =    -179.87009059 Ry
     Harris-Foulkes estimate   =    -179.87009059 Ry
     estimated scf accuracy    <          3.3E-10 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      79.38355670 Ry
     hartree contribution      =       1.09698186 Ry
     xc contribution           =    -102.51125420 Ry
     ewald contribution        =    -157.83932552 Ry
     smearing contrib. (-TS)   =      -0.00004943 Ry
     convergence has been achieved in   6 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)
P=-1504.97
  -0.02700114   0.00000000   0.00000000      -3972.00      0.00      0.00
   0.00000000  -0.02700114   0.00000000          0.00  -3972.00      0.00
   0.00000000   0.00000000   0.02331060          0.00      0.00   3429.11

     number of scf cycles    =  10
     number of bfgs steps    =   8
     enthalpy old            =    -179.4233882564 Ry
     enthalpy new            =    -179.5501846961 Ry
     CASE: enthalpy_new < enthalpy_old
     uphill step: resetting bfgs history
     new trust radius        =       0.3040181881 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =     86.21408 a.u.^3 (    12.77561 Ang^3 )
CELL_PARAMETERS (alat)
   0.776108374   0.000000000   0.000000000
  -0.388054187   0.672129568   0.000000000
   0.000000000   0.000000000   0.941106458
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

     Writing output data file ba.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
        ...........................................
        k(  117) = (   0.3681371   0.7439042   0.1328224), wk =   0.0153061
        k(  118) = (   0.3681371   0.7439042   0.2656448), wk =   0.0153061
        k(  119) = (   0.3681371   0.7439042   0.3984671), wk =   0.0153061
        k(  120) = (   0.3681371   0.7439042  -0.5312895), wk =   0.0076531
     negative rho (up, down):  0.371E-04 0.000E+00
     extrapolated charge   18.16884, renormalised to   20.00000
     total cpu time spent up to now is    494.17 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.1
     total cpu time spent up to now is    508.36 secs
     total energy              =    -180.41109586 Ry
     Harris-Foulkes estimate   =    -177.72216011 Ry
     estimated scf accuracy    <       0.01754800 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.77E-05,  avg # of iterations =  1.7
     total cpu time spent up to now is    512.61 secs
     total energy              =    -180.41335267 Ry
     Harris-Foulkes estimate   =    -180.41536174 Ry
     estimated scf accuracy    <       0.00337610 Ry
     iteration #  3     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-05,  avg # of iterations =  1.5
     total cpu time spent up to now is    516.65 secs
     total energy              =    -180.41399060 Ry
     Harris-Foulkes estimate   =    -180.41402125 Ry
     estimated scf accuracy    <       0.00009018 Ry
     iteration #  4     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.51E-07,  avg # of iterations =  2.0
     total cpu time spent up to now is    521.12 secs
     total energy              =    -180.41399339 Ry
     Harris-Foulkes estimate   =    -180.41399784 Ry
     estimated scf accuracy    <       0.00000757 Ry
     iteration #  5     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-08,  avg # of iterations =  1.4
     total cpu time spent up to now is    525.10 secs
     total energy              =    -180.41399488 Ry
     Harris-Foulkes estimate   =    -180.41399492 Ry
     estimated scf accuracy    <       0.00000007 Ry
     iteration #  6     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-10,  avg # of iterations =  2.0
     total cpu time spent up to now is    529.88 secs
     total energy              =    -180.41399490 Ry
     Harris-Foulkes estimate   =    -180.41399490 Ry
     estimated scf accuracy    <          2.9E-09 Ry
     iteration #  7     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-11,  avg # of iterations =  1.7
     total cpu time spent up to now is    534.13 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
    10.5903  27.8923  35.3558  41.0175  41.0175  41.9370  45.6343  47.7989
    49.2716  49.2716  51.5264  51.5264  59.3229  59.3229  59.9404  61.6118
    61.6118  65.5152  65.5152  68.8216  71.1947  78.5151  78.7591  78.9498
    86.3196  89.9888  89.9888  96.1866  96.1866 102.2057
..............................
          k = 0.3681 0.7439-0.5313 (   502 PWs)   bands (ev):
    26.3154  26.3154  28.7150  28.7150  33.9755  33.9755  47.7289  47.7289
    50.8330  50.8330  56.6835  56.6835  57.3178  57.3178  63.1801  63.1801
    71.2200  71.2200  73.4262  73.4262  77.5386  77.5386  79.2452  79.2452
    83.6995  83.6995  87.3000  87.3000  90.4433  90.4433
     the Fermi energy is    52.0804 ev
!    total energy              =    -180.41399490 Ry
     Harris-Foulkes estimate   =    -180.41399490 Ry
     estimated scf accuracy    <          3.5E-11 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =      85.13306007 Ry
     hartree contribution      =       0.86893274 Ry
     xc contribution           =    -103.08656155 Ry
     ewald contribution        =    -163.32944264 Ry
     smearing contrib. (-TS)   =       0.00001649 Ry
     convergence has been achieved in   7 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)
P=-3012.21
  -0.04937157   0.00000000   0.00000000      -7262.81      0.00      0.00
   0.00000000  -0.04937157   0.00000000          0.00  -7262.81      0.00
   0.00000000   0.00000000   0.03731345          0.00      0.00   5489.00

     number of scf cycles    =  11
     number of bfgs steps    =   9
     enthalpy old            =    -179.5501846961 Ry
     enthalpy new            =    -180.1209591443 Ry
     CASE: enthalpy_new < enthalpy_old
     uphill step: resetting bfgs history
     new trust radius        =       0.8000000000 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =     66.74329 a.u.^3 (     9.89033 Ang^3 )
CELL_PARAMETERS (alat)
   0.649713235   0.000000000   0.000000000
  -0.324856618   0.562668167   0.000000000
   0.000000000   0.000000000   1.039607586
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000


     total cpu time spent up to now is    811.37 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0
     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold
     Davidson diagonalization with overlap
     ethr =  2.96E-11,  avg # of iterations =  1.0
     total cpu time spent up to now is    820.50 secs
     total energy              =    -182.69139351 Ry
     Harris-Foulkes estimate   =    -182.69460970 Ry
     estimated scf accuracy    <          5.9E-09 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-11,  avg # of iterations =  1.9
     total cpu time spent up to now is    824.85 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
    23.4963  39.4336  43.7097  45.9873  48.6939  51.3430  65.1151  65.1151
    67.0404  67.0404  68.4878  73.6955  73.6955  78.2896  78.2896  83.2015
    89.6283  93.6845  93.6845  93.8006  99.7041  99.7041 101.1742 106.0619
   112.6475 115.9326 115.9326 116.3172 117.0027 117.0027
          k = 0.0000 0.0000 0.1239 (   512 PWs)   bands (ev):
    23.7977  37.2687  44.8125  46.0793  50.4720  50.8940  63.0540  63.0540
    69.8561  69.9333  69.9333  71.4542  71.4542  79.7251  79.7251  80.3838
    91.6977  94.0275  94.0275  94.1655  97.8107 100.5397 100.5397 105.4469
   110.9371 113.2449 113.2449 116.4487 116.4487 118.1884
          k = 0.0000 0.0000 0.2478 (   518 PWs)   bands (ev):
    24.7111  34.0545  43.8572  48.2378  50.2151  54.5756  61.4208  61.4208
    67.8267  67.8267  73.0383  73.8788  73.8788  76.1091  81.1220  81.1220
    91.4583  93.0049  95.1313  95.1313  95.2642 102.6679 102.6679 103.9915
   109.1273 109.3394 109.3394 114.9246 114.9246 118.8463
          k = 0.0000 0.0000 0.3717 (   512 PWs)   bands (ev):
    26.2453  31.0185  43.8481  46.3102  54.0538  57.5400  61.1212  61.1212
    64.5499  64.5499  73.3925  75.7103  77.4652  77.4652  81.2478  81.2478
    86.4491  90.8075  97.0380  97.1770  97.1770 101.8808 103.4527 103.4527
   107.4355 107.4355 110.2260 112.6760 112.6760 116.3608
          k = 0.0000 0.0000-0.4956 (   494 PWs)   bands (ev):
    28.3739  28.3739  44.7219  44.7219  57.2057  57.2057  62.2095  62.2095
    62.2095  62.2095  74.3717  74.3717  80.0209  80.0209  80.0209  80.0209
    87.1787  87.1787  99.3561  99.3561 100.2141 100.2141 100.2141 100.2141
   109.9333 109.9333 109.9333 109.9333 113.1539 113.1539
          k = 0.0000 0.1331 0.0000 (   523 PWs)   bands (ev):
    23.8506  40.0094  43.5544  46.9816  49.2087  52.2230  61.4494  65.2719
    65.3076  65.6799  73.0071  75.2001  75.3097  76.7139  78.6339  82.3658
    90.8658  91.0594  91.9197  93.3569 100.2084 100.9119 102.4395 105.6537
   111.8788 113.4201 114.8129 116.3399 116.9433 120.3065
          k = 0.0000 0.1331 0.1239 (   516 PWs)   bands (ev):
    24.1506  37.6736  45.7343  46.0518  51.3182  51.4522  60.8957  62.9696
    66.5767  68.1061  72.0646  73.6487  74.3804  78.4670  79.8607  81.3074
    91.4704  91.4895  92.9815  93.7268  98.7293 101.3482 101.7604 105.0274
   109.1807 111.7694 113.8038 117.3215 117.9796 118.9554
          k = 0.0000 0.1331 0.2478 (   512 PWs)   bands (ev):
    25.0598  34.4045  44.7859  48.7129  50.5139  55.0468  60.2030  61.4987
    66.1471  67.4976  71.9588  74.3350  76.1404  77.4405  80.8166  81.3694
    91.0406  93.2180  93.2554  94.6667  94.8753 102.9279 103.9582 104.0553
   105.7103 108.1888 112.1429 115.6760 115.9359 119.7202
          k = 0.0000 0.1331 0.3717 (   509 PWs)   bands (ev):
    26.5881  31.3553  44.7710  47.1043  54.0015  57.9347  60.2433  61.3165
    62.9095  64.7154  74.1188  76.6582  77.1322  78.2525  80.6375  81.2381
    86.6882  90.7155  96.0142  96.2465  96.7344 101.1124 102.7883 103.8242
   107.1444 107.3338 111.7129 113.4496 113.4712 116.9017
     one-electron contribution =     109.52336565 Ry
     hartree contribution      =       1.49054124 Ry
     xc contribution           =    -106.63457238 Ry
     ewald contribution        =    -187.07078104 Ry
     smearing contrib. (-TS)   =       0.00005302 Ry
     convergence has been achieved in   2 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)     P=
499.71
   0.00339645   0.00000000   0.00000000        499.64      0.00      0.00
   0.00000000   0.00339645   0.00000000          0.00    499.64      0.00
   0.00000000   0.00000000   0.00339797          0.00      0.00    499.86

     number of scf cycles    =  20
     number of bfgs steps    =  16
     enthalpy old            =    -182.4912648694 Ry
     enthalpy new            =    -182.4912650661 Ry
     CASE: enthalpy_new < enthalpy_old
     small trust_radius: resetting bfgs history
     new trust radius        =       0.0001000000 bohr
     new conv_thr            =       0.0000000010 Ry
     new unit-cell volume =     58.87678 a.u.^3 (     8.72464 Ang^3 )
CELL_PARAMETERS (alat)
   0.619452010   0.000000000   0.000000000
  -0.309726005   0.536461177   0.000000000
   0.000000000   0.000000000   1.008867201
ATOMIC_POSITIONS (crystal)
Ba       0.333333333   0.666666667   0.250000000
Ba       0.666666667   0.333333333   0.750000000

     Writing output data file ba.save
     NEW-OLD atomic charge density approx. for the potential
     NEW k-points:
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
        k(    2) = (   0.0000000   0.0000000   0.1239013), wk =   0.0025510
      .....................................
        k(  117) = (   0.4612372   0.9320339   0.1239013), wk =   0.0153061
        k(  118) = (   0.4612372   0.9320339   0.2478027), wk =   0.0153061
        k(  119) = (   0.4612372   0.9320339   0.3717040), wk =   0.0153061
        k(  120) = (   0.4612372   0.9320339  -0.4956054), wk =   0.0076531
     extrapolated charge   19.99897, renormalised to   20.00000
     total cpu time spent up to now is    827.45 secs
     per-process dynamical memory:     6.8 Mb
     Self-consistent Calculation
     iteration #  1     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0
     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold
     Davidson diagonalization with overlap
     ethr =  8.89E-12,  avg # of iterations =  1.0
     total cpu time spent up to now is    836.43 secs
     total energy              =    -182.69138316 Ry
     Harris-Foulkes estimate   =    -182.68968251 Ry
     estimated scf accuracy    <          1.8E-09 Ry
     iteration #  2     ecut=    25.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.87E-12,  avg # of iterations =  1.0
     total cpu time spent up to now is    840.31 secs
     End of self-consistent calculation
          k = 0.0000 0.0000 0.0000 (   525 PWs)   bands (ev):
.........................................
    40.0361  40.6009  45.7044  50.9501  51.3244  53.3623  56.0773  56.5506
    57.0623  69.6559  71.6533  74.0268  80.5679  82.3544  84.5167  88.1500
    89.2424  90.9851  92.7797  95.8605  96.7467 105.1969 107.0584 109.6477
   111.0721 112.3064 117.1311 119.1127 119.3667 121.4474
          k = 0.4612 0.9320 0.2478 (   505 PWs)   bands (ev):
    41.0802  41.8570  46.6542  49.6272  49.6791  52.8809  57.4647  57.7725
    58.9601  68.1598  68.6875  70.8414  80.1197  83.5757  84.1667  88.7632
    89.7937  90.5846  96.2445  96.4011 100.7054 104.3154 106.5183 106.8621
   110.6925 112.2676 115.4366 117.0866 118.0894 119.1179
          k = 0.4612 0.9320 0.3717 (   505 PWs)   bands (ev):
    42.6127  43.6312  46.4707  48.0678  49.6040  52.1490  58.4717  58.7590
    61.1252  65.9776  66.6406  68.0643  80.4250  83.7784  85.4584  87.1725
    89.4676  89.8571  98.2898 100.1461 103.6412 103.9378 106.3023 107.3237
   108.9653 111.7138 111.8787 114.3479 117.7829 119.0810
          k = 0.4612 0.9320-0.4956 (   502 PWs)   bands (ev):
    44.2159  44.2159  46.3159  46.3159  50.9667  50.9667  58.9664  58.9664
    63.4773  63.4773  66.5095  66.5095  82.0172  82.0172  87.1525  87.1525
    88.5421  88.5421 100.3385 100.3385 105.1346 105.1346 106.0591 106.0591
   109.5068 109.5068 114.0161 114.0161 116.7857 116.7857
     the Fermi energy is    69.2055 ev
!    total energy              =    -182.69138316 Ry
     Harris-Foulkes estimate   =    -182.69138316 Ry
     estimated scf accuracy    <          1.8E-10 Ry
     The total energy is the sum of the following terms:
     one-electron contribution =     109.52706926 Ry
     hartree contribution      =       1.49068490 Ry
     xc contribution           =    -106.63519409 Ry
     ewald contribution        =    -187.07399600 Ry
     smearing contrib. (-TS)   =       0.00005277 Ry
     convergence has been achieved in   2 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
     Total force =     0.000000     Total SCF correction =     0.000000

     entering subroutine stress ...
          total   stress  (Ry/bohr**3)                   (kbar)     P=
504.36
   0.00343665   0.00000000   0.00000000        505.55      0.00      0.00
   0.00000000   0.00343665   0.00000000          0.00    505.55      0.00
   0.00000000   0.00000000   0.00341231          0.00      0.00    501.97

     number of scf cycles    =  21
     number of bfgs steps    =  17
     enthalpy old            =    -182.4912650661 Ry
     enthalpy new            =    -182.4912650178 Ry
     CASE: enthalpy_new > enthalpy_old
     new trust radius        =       0.0000499654 bohr
     trust_radius < trust_radius_min
     resetting bfgs history

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from bfgs : error #         1
     bfgs history already reset at previous step
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
rank 0 in job 1  linux-solid_50241   caused collective abort of all ranks
  exit status of rank 0: killed by signal 9


2010/3/3 Lorenzo Paulatto <paulatto at sissa.it>

> On Wed, 03 Mar 2010 15:15:01 +0100, Wei Zhou <zdw2000 at gmail.com> wrote:
> >>      from scale_h : error #         1
>
> The output with cell_factor=3.0, please, I know what's of *this* error :-)
>
>
> >
> >>  MAKE.SYS, I use the intel_mpi3.2.1.009,IFORT9.0, and I calculate the Ba
> >> structure at lower pressure ,it seem works well
>
> Well, if some mathematical libraries are unstable the instability is more
> likely to pop out in extreme cases. ifort is an old and buggy compiler, if
> you have the possibility to update it I would suggest you to do so.
>
> > BLAS_LIBS      = ../flib/blas.a
> > LAPACK_LIBS    = ../flib/lapack.a
>
> Internal blas and lapack libraries are robust but very slow if you want
> better performances, you should try to get some optimized libraries; see:
> <
> http://www.quantum-espresso.org/user_guide/node10.html#SECTION00033110000000000000
> >
>
> --
> Lorenzo Paulatto
>
> *** Note: my affiliation has changed! please send future
> correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***
>
> post-doc @ IMPMC/UPMC - Université Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously:
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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