[Pw_forum] about the from scale_h : error

Wei Zhou zdw2000 at gmail.com
Wed Mar 3 15:15:01 CET 2010


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

> On Wed, 03 Mar 2010 14:28:47 +0100, Wei Zhou <zdw2000 at gmail.com> wrote:
> > if I add the cell_factor =3.0 to the &CELL, then the error became
> >
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      task #         2
> >      from electrons : error #         1
> >      charge is wrong
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> This is strange, I was able to run your input more or less without any
> problem (the bfgs algorithm had some problems toward the end of the
> minimization, but unrelated to the charge one). You may try to disable
> charge density extrapolation (check in the manual, I don't remember the
> keyword) to be safer. I think you have encountered some kind of
> library-specific bug, or similar, can you please provide the full output,
> as well as the make.sys file so that I can have a look? Finally, are you
> using pools or openmp parallelization?
>
> regards
>
> --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  3Mar2010 at 22:19:18
>      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(  116) = (   0.2857143   0.5773503   0.0000000), wk =   0.0076531
>         k(  117) = (   0.2857143   0.5773503   0.0795459), wk =   0.0153061
>         k(  118) = (   0.2857143   0.5773503   0.1590918), wk =   0.0153061
>         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      1.85 secs
>      per-process dynamical memory:     5.3 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     16.78 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     22.28 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     34.75 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     39.36 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     44.28 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     49.06 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
>       .............................
>     -4.0241  -3.7851   6.4145   6.9382   7.1591   9.1534  11.1024  11.6687
>     20.8019  24.5531  24.8598  26.0962  27.5308  27.8333  28.2100  28.6546
>     30.4432  30.5194  33.3446  34.2433  34.3662  35.4987  36.0440  37.0388
>     39.6977  39.8126  40.1051  40.2970  41.0627  41.7419
>           k = 0.2857 0.5774 0.2386 (   505 PWs)   bands (ev):
>     -3.9413  -3.8102   6.1676   6.3855   7.4222   8.5510  12.1481  12.4976
>     22.0663  23.3220  23.5590  25.4455  26.5093  27.4481  28.4395  28.5762
>     29.6446  29.7275  34.8198  35.9627  36.0383  36.8640  37.3254  37.5860
>     39.2276  39.6133  39.8864  39.8885  41.1669  41.2481
>           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(    2) = (   0.0000000   0.0000000   0.0837099), wk =   0.0025510
>         k(    3) = (   0.0000000   0.0000000   0.1674197), wk =   0.0025510
>         k(    4) = (   0.0000000   0.0000000   0.2511296), wk =   0.0025510
>         .............................
>         k(  118) = (   0.2938296   0.5937491   0.1674197), wk =   0.0153061
>         k(  119) = (   0.2938296   0.5937491   0.2511296), wk =   0.0153061
>         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     51.69 secs
>      per-process dynamical memory:     4.5 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     67.75 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     77.97 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     82.47 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     89.38 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     94.79 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     99.60 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    104.41 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    108.73 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 0.1674 (   505 PWs)   bands (ev):
>     -1.6133  -1.2795   8.1641   8.8019   8.9581  11.4601  13.7618  14.4344
>     22.9370  27.5835  27.5919  28.8628  29.9563  30.2835  31.1011  31.1550
>     33.1452  33.1820  36.6391  37.9313  38.2991  38.6433  39.1904  40.9201
>     43.0673  43.0685  43.7739  43.9050  44.3872  44.5220
>           k = 0.2938 0.5937 0.2511 (   505 PWs)   bands (ev):
>     -1.4826  -1.2970   7.8249   8.0963   9.2964  10.6999  15.1033  15.5347
>     24.4117  26.0624  26.3436  28.1432  28.8718  29.9518  30.9253  30.9892
>     32.2222  32.2329  38.2110  39.9442  39.9559  40.1704  40.6617  41.2719
>     42.9339  43.1192  43.1294  43.2778  44.4365  44.4925
>           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
>      first order wave-functions extrapolation
>      first order charge density extrapolation
>      NEW k-points:
>         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0012755
>         k(    2) = (   0.0000000   0.0000000   0.1022615), wk =   0.0025510
>         k(    3) = (   0.0000000   0.0000000   0.2045230), wk =   0.0025510
>        ..............................
>         k(   97) = (   0.2334459   0.4043402   0.1022615), wk =   0.0153061
>         k(   98) = (   0.2334459   0.4043402   0.2045230), wk =   0.0153061
>         k(   99) = (   0.2334459   0.4043402   0.3067844), wk =   0.0153061
>         k(  100) = (   0.2334459   0.4043402  -0.4090459), wk =   0.0076531
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from scale_h : error #         1
>      Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>         k(  101) = (   0.2334459   0.4941936   0.0000000), wk =   0.0153061
>         k(  102) = (   0.2334459   0.4941936   0.1022615), wk =   0.0306122
>         k(  103) = (   0.2334459   0.4941936   0.2045230), wk =   0.0306122
>         k(  104) = (   0.2334459   0.4941936   0.3067844), wk =   0.0306122
>         k(  105) = (   0.2334459   0.4941936  -0.4090459), wk =   0.0153061
>         k(  106) = (   0.2334459   0.5840470   0.0000000), wk =   0.0153061
>         k(  107) = (   0.2334459   0.5840470   0.1022615), wk =   0.0306122
>         k(  108) = (   0.2334459   0.5840470   0.2045230), wk =   0.0306122
>         k(  109) = (   0.2334459   0.5840470   0.3067844), wk =   0.0306122
>         k(  110) = (   0.2334459   0.5840470  -0.4090459), wk =   0.0153061
>         k(  111) = (   0.3112612   0.5391203   0.0000000), wk =   0.0076531
>         k(  112) = (   0.3112612   0.5391203   0.1022615), wk =   0.0153061
>         k(  113) = (   0.3112612   0.5391203   0.2045230), wk =   0.0153061
>         k(  114) = (   0.3112612   0.5391203   0.3067844), wk =   0.0153061
>         k(  115) = (   0.3112612   0.5391203  -0.4090459), wk =   0.0076531
>         k(  116) = (   0.3112612   0.6289737   0.0000000), wk =   0.0076531
>         k(  117) = (   0.3112612   0.6289737   0.1022615), wk =   0.0153061
>         k(  118) = (   0.3112612   0.6289737   0.2045230), wk =   0.0153061
>         k(  119) = (   0.3112612   0.6289737   0.3067844), wk =   0.0153061
>         k(  120) = (   0.3112612   0.6289737  -0.4090459), wk =   0.0076531
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from scale_h : error #         1
>      Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from scale_h : error #         1
>      Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from scale_h : error #         1
>      Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
> rank 3 in job 1  linux-solid_52345   caused collective abort of all ranks
>   exit status of rank 3: killed by signal 9
> rank 1 in job 1  linux-solid_52345   caused collective abort of all ranks
>   exit status of rank 1: return code 0
> rank 0 in job 1  linux-solid_52345   caused collective abort of all ranks
>   exit status of rank 0: return code 0
>
############################################


>  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
>
# make.sys.  Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
#       $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
#       $(CPP) $(CPPFLAGS) $< -o $*.F90
#       $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
        $(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
        $(F77) $(FFLAGS) -c $<
.c.o:
        $(CC) $(CFLAGS)  -c $<

# DFLAGS  = precompilation options (possible arguments to -D and -U)
#           used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
DFLAGS         =  -D__INTEL -D__FFTW3 -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
FDFLAGS        = $(DFLAGS)
# IFLAGS = how to locate directories where files to be included are
# In most cases, IFLAGS = -I../include
IFLAGS         = -I../include
# MODFLAGS = flag used by f90 compiler to locate modules
# You need to search for modules in ./, in ../iotk/src, in ../Modules
# Some applications also need modules in ../PW and ../PH
MODFLAGS       = -I./  -I../Modules  -I../iotk/src \
                 -I../PW  -I../PH  -I../EE -I../GIPAW
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90         = mpiifort
#F90           = ifort
CC             = cc
F77            = ifort
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
syntax
CFLAGS         = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS       = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS         = -O2 -assume byterecl
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT   = -O0 -assume byterecl
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD             = mpiifort
LDFLAGS        =
LD_LIBS        =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy : ../flib/blas.a
BLAS_LIBS      = ../flib/blas.a
# The following lapack libraries will be available in flib/ :
# ../flib/lapack.a : contains all needed routines
# ../flib/lapack_atlas.a: only routines not present in the Atlas library
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS    = ../flib/lapack.a
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS       =  -lfftw3
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS       =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in
FDFLAGS
MASS_LIBS      =
# pgplot libraries (used by some post-processing tools)
PGPLOT_LIBS    =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
# ARFLAGS_DYNAMIC is used in iotk to produce a dynamical library,
# for Mac OS-X with PowerPC and xlf compiler. In all other cases
# ARFLAGS_DYNAMIC = $(ARFLAGS)
AR             = ar
ARFLAGS        = ruv
ARFLAGS_DYNAMIC= ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB         = ranlib
# all internal and external libraries - do not modify
LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
../iotk/src/libiotk.a ../Multigrid/mglib.a
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS)
$(MASS_LIBS) $(PGPLOT_LIBS) $(LD_LIBS)



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