[Pw_forum] relax

Michele Tosolini mtoso at ts.infn.it
Thu Jan 29 15:44:53 CET 2004


hello,
i'm making simple tests with the new pw 1.3.0 version of the code.
I use i.f.c-8.0 with mkl-6.1 on a linux pc.
I have this stop problem, trying to relax with damped dynamics.

forrtl: severe (59): list-directed I/O syntax error, unit 4, file
/tmp//silicon.md

I notice that some silicon coordinates are set to 'infinity' after
few dynamical steps ?!

I attach the input, output and silicon.md files .

thanks.


 I
-------------- next part --------------
  3.328225239784213E-005 -9.984675719352636E-005  3.328225239784213E-005
 -0.240033282252398       0.720099846757194      -0.240033282252398     
 Infinity                -Infinity               Infinity               
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  1.238657086937464E-007 -3.715971260812391E-007  1.238657086937464E-007
 -1.238657086937464E-007  3.715971260812391E-007 -1.238657086937464E-007
  1.238657086937464E-007 -3.715971260812391E-007  1.238657086937464E-007
 -1.238657086937464E-007  3.715971260812391E-007 -1.238657086937464E-007
 -3.328225239784213E-005 -3.328225239784212E-005 -3.328225239784212E-005
  0.240033282252398       0.240033282252398       0.240033282252398     
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.240000000000000       0.240000000000000       0.240000000000000     
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
  -5.10000000000000       0.000000000000000E+000   5.10000000000000     
  0.000000000000000E+000   5.10000000000000        5.10000000000000     
  -5.10000000000000        5.10000000000000       0.000000000000000E+000
  -26.0100000000000       -26.0100000000000        26.0100000000000     
   26.0100000000000        26.0100000000000        26.0100000000000     
  -26.0100000000000        26.0100000000000       -26.0100000000000     
   265.302000000000       -15.8397787582009       -15.8398446760938     
 -6.591789294496664E-005  6.725708120410806E-005 -4.596742974034973E-005
 -1.219525104497426E-002 -6.591789294496664E-005  6.725708120410806E-005
 -4.596742974034973E-005 -1.219525104497426E-002  -26.0100000000000     
  -26.0100000000000        26.0100000000000        26.0100000000000     
   26.0100000000000        26.0100000000000       -26.0100000000000     
   26.0100000000000       -26.0100000000000     
           2           1           0
-------------- next part --------------

     Program PWSCF     v.1.3.0  starts ...
     Today is 29Jan2004 at 15:33: 5 

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndim = 2000  nbrx = 8 nqfm = 8
     warning: symmetry operation #  6 not allowed.   fractional translation:
       0.2400000  0.2800000  0.2400000  in crystal coordinates
     warning: symmetry operation # 10 not allowed.   fractional translation:
       0.2400000  0.2800000  0.2400000  in crystal coordinates
     warning: symmetry operation # 14 not allowed.   fractional translation:
       0.2400000  0.2800000  0.2400000  in crystal coordinates
     warning: symmetry operation # 25 not allowed.   fractional translation:
       0.2400000  0.2800000  0.2400000  in crystal coordinates
     warning: symmetry operation # 41 not allowed.   fractional translation:
       0.2400000  0.2800000  0.2400000  in crystal coordinates
     warning: symmetry operation # 45 not allowed.   fractional translation:
       0.2400000  0.2800000  0.2400000  in crystal coordinates


     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.2000  a.u.
     unit-cell volume          =     265.3020 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =      72.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     iswitch =  3  nstep  =   50

     celldm(1)=   10.20000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     PSEUDO 1 is Si         zval =  4.0   lmax= 1   lloc= 0
     (in numerical form:   431 grid points, xmin =  0.00, dx = 0.0000)

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.00000     Si( 1.00)

      6 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Si  tau(  1) = (  0.0000000  0.0000000  0.0000000  )
         2           Si  tau(  2) = (  0.2400000  0.2400000  0.2400000  )

     number of k points=   30
                       cart. coord. in units 2pi/a_0
        k(   1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0468750
        k(   2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.0937500
        k(   3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.0937500
        k(   4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.0937500
        k(   5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.0937500
        k(   6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.0937500
        k(   7) = (   0.3750000   0.1250000   0.6250000), wk =   0.0937500
        k(   8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.0937500
        k(   9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0468750
        k(  10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.0937500
        k(  11) = (  -0.1250000  -0.1250000  -0.1250000), wk =   0.0156250
        k(  12) = (   0.3750000   0.3750000   0.1250000), wk =   0.0468750
        k(  13) = (  -0.3750000  -0.3750000   0.1250000), wk =   0.0468750
        k(  14) = (  -0.3750000  -0.3750000  -0.6250000), wk =   0.0468750
        k(  15) = (   0.3750000   0.3750000  -0.6250000), wk =   0.0468750
        k(  16) = (  -0.1250000  -0.1250000  -0.3750000), wk =   0.0468750
        k(  17) = (   0.1250000   0.1250000  -0.3750000), wk =   0.0468750
        k(  18) = (   0.1250000  -0.6250000   0.1250000), wk =   0.0468750
        k(  19) = (  -0.1250000  -0.6250000  -0.1250000), wk =   0.0468750
        k(  20) = (  -0.6250000   0.1250000   0.8750000), wk =   0.0937500
        k(  21) = (  -0.6250000  -0.1250000  -0.8750000), wk =   0.0937500
        k(  22) = (   0.6250000   0.1250000  -0.8750000), wk =   0.0937500
        k(  23) = (  -0.3750000  -0.1250000   0.6250000), wk =   0.0937500
        k(  24) = (  -0.3750000   0.1250000  -0.6250000), wk =   0.0937500
        k(  25) = (   0.3750000  -0.1250000  -0.6250000), wk =   0.0937500
        k(  26) = (   0.1250000   0.8750000   0.1250000), wk =   0.0468750
        k(  27) = (  -0.1250000   0.8750000  -0.1250000), wk =   0.0468750
        k(  28) = (  -0.3750000  -0.3750000  -0.3750000), wk =   0.0156250
        k(  29) = (  -0.3750000  -0.3750000  -1.1250000), wk =   0.0468750
        k(  30) = (   0.3750000   0.3750000  -1.1250000), wk =   0.0468750

     G cutoff =  189.7462  (   2733 G-vectors)     FFT grid: ( 20, 20, 20)

     nbndx  =     8  nbnd   =     4  natomwfc =     8  npwx   =     350
     nelec  =    8.00 nkb   =     8  ngl    =      65

     Initial potential from superposition of free atoms

     starting charge =   7.99901
     Starting wfc are atomic
 

     total cpu time spent up to now is      0.70 secs

     iteration #  1     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total energy              =   -15.83287841 ryd
     estimated scf accuracy    <     0.06251677 ryd

     total cpu time spent up to now is      1.29 secs

     iteration #  2     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  7.81E-04,  avg # of iterations =  3.1

     total energy              =   -15.83949108 ryd
     estimated scf accuracy    <     0.00197738 ryd

     total cpu time spent up to now is      1.90 secs

     iteration #  3     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  2.47E-05,  avg # of iterations =  3.4

     total energy              =   -15.83976509 ryd
     estimated scf accuracy    <     0.00004128 ryd

     total cpu time spent up to now is      2.56 secs

     iteration #  4     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  5.16E-07,  avg # of iterations =  4.0

     total energy              =   -15.83977856 ryd
     estimated scf accuracy    <     0.00000038 ryd

     total cpu time spent up to now is      3.33 secs

     iteration #  5     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  4.78E-09,  avg # of iterations =  4.2

     total energy              =   -15.83977875 ryd
     estimated scf accuracy    <     0.00000001 ryd

     total cpu time spent up to now is      4.11 secs

     iteration #  6     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  1.66E-10,  avg # of iterations =  3.7

!    total energy              =   -15.83977876 ryd
     estimated scf accuracy    <     0.00000000 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.03248595   -0.03248595   -0.03248595
     atom   2 type  1   force =     0.03248595    0.03248595    0.03248595

     Total force =     0.194916     Total SCF correction =     0.000015


     entering subroutine stress ...

          total   stress  (a.u.)                         (kbar)     P=   -6.73
  -0.00004578   0.00016359   0.00016359         -6.73     24.06     24.06
   0.00016359  -0.00004578   0.00016359         24.06     -6.73     24.06
   0.00016359   0.00016359  -0.00004578         24.06     24.06     -6.73


     Damped Dynamics Minimization
     convergence thresholds: EPSE = 0.10E-03  EPSF = 0.10E-02

     Entering Dynamics;  it =     1   time =  0.00000 pico-seconds

 WARNING: e file was present; old file deleted 
 WARNING: eal file was present; old file deleted 
 WARNING: ave file was present; old file deleted 
 WARNING: p file was present; old file deleted 
 WARNING: avec file was present; old file deleted 
 WARNING: tv file was present; old file deleted 
  new positions in cryst coord
Si       0.000033282  -0.000099847   0.000033282
Si      -0.240033282   0.720099847  -0.240033282
  new positions in cart coord (alat unit)
Si      -0.000033282  -0.000033282  -0.000033282
Si       0.240033282   0.240033282   0.240033282

     Ekin =     0.00000000 Ryd   T =    0.0 K  Etot =   -15.83977876

     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is      6.35 secs

     iteration #  1     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  1.66E-10,  avg # of iterations =  6.0

     total energy              =   -15.83984467 ryd
     estimated scf accuracy    <     0.00000002 ryd

     total cpu time spent up to now is      7.44 secs

     iteration #  2     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  2.03E-10,  avg # of iterations =  3.4

!    total energy              =   -15.83984468 ryd
     estimated scf accuracy    <     0.00000000 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.03224057   -0.03224057   -0.03224057
     atom   2 type  1   force =     0.03224057    0.03224057    0.03224057

     Total force =     0.193443     Total SCF correction =     0.000017


     entering subroutine stress ...

          total   stress  (a.u.)                         (kbar)     P=   -6.79
  -0.00004614   0.00016232   0.00016232         -6.79     23.88     23.88
   0.00016232  -0.00004614   0.00016232         23.88     -6.79     23.88
   0.00016232   0.00016232  -0.00004614         23.88     23.88     -6.79


     Entering Dynamics;  it =     2   time =  0.00097 pico-seconds

  new positions in cryst coord
Si     Infinity      -Infinity     Infinity     
Si      -0.240057993   0.720173978  -0.240057993
  new positions in cart coord (alat unit)
Si     NaN           NaN           NaN          
Si       0.240057993   0.240057993   0.240057993

     Ekin =     0.00006726 Ryd   T =    7.1 K  Etot =   -15.83977742

     NEW-OLD atomic charge density approx. for the potential

  Warning: negative or imaginary starting charge  NaN         NaN          1

     total cpu time spent up to now is     10.20 secs

     iteration #  1     ecut=    18.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
     ethr =  2.03E-10,  avg # of iterations =  3.0

!    total energy              = NaN            ryd
     estimated scf accuracy    < NaN            ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =  NaN           NaN           NaN          
     atom   2 type  1   force =  NaN           NaN           NaN          

     Total force =  NaN             Total SCF correction =  NaN        


     entering subroutine stress ...

          total   stress  (a.u.)                         (kbar)     P= NaN    
 NaN          NaN          NaN              NaN       NaN       NaN      
 NaN          NaN          NaN              NaN       NaN       NaN      
 NaN          NaN          NaN              NaN       NaN       NaN      

-------------- next part --------------
 &control
    calculation = 'relax'
    restart_mode='from_scratch',
    prefix='silicon',
    tstress = .true.
    tprnfor = .true.
    pseudo_dir = '/home/mtoso/pseudo//',
    outdir='/tmp//'
    dt=20,
 /
 &system    
    ibrav=  2, celldm(1) =10.20, nat=  2, ntyp= 1,
    ecutwfc =18.0, 
 /
 &electrons
    diagonalization='cg'
    mixing_mode = 'plain'
    mixing_beta = 0.7 
    conv_thr =  1.0d-8
 /
 &ions
    ion_dynamics='damp',
 /
ATOMIC_SPECIES
 Si  28  Si.pz-vbc.UPF
ATOMIC_POSITIONS
 Si 0.00 0.00 0.00 
 Si 0.24 0.24 0.24 
K_POINTS {automatic}
4 4 4 1 1 1


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