[Pw_forum] I/O error in davcio

Roberto G. A. Veiga raveiga at yahoo.com
Tue Jan 4 16:18:12 CET 2005


Axel:
 
well, I've changed my input as you've suggested and it run, but now I'm experiencing the following error:
 
Program PWSCF     v.2.0.4  starts ...
     Today is  4Jan2005 at  9:43:48
     Ultrasoft (Vanderbilt) Pseudopotentials
     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndim = 2000  nbrx = 8 nqfm = 8
     Starting configuration read from file SiC_tubo_10x0_
     Reading file SiC_tubo_10x0_
     Title:
     SiC nanotubo (10,0)

     bravais-lattice index     =            8
     lattice parameter (a_0)   =      30.2356  a.u.
     unit-cell volume          =    9332.7785 (a.u.)^3
     number of atoms/cell      =           40
     number of atomic types    =            2
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-06
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     iswitch =  1  nstep  =   50
     celldm(1)=  30.235630  celldm(2)=   1.000000  celldm(3)=   0.337640
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )
               a(2) = (  0.000000  1.000000  0.000000 )
               a(3) = (  0.000000  0.000000  0.337640 )
     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )
               b(2) = (  0.000000  1.000000  0.000000 )
               b(3) = (  0.000000  0.000000  2.961734 )

     PSEUDO 1 is C  (US)    zval =  4.0   lmax= 1   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   721 points
     The pseudopotential has  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800

     PSEUDO 2 is Si (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   899 points
     The pseudopotential has  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  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900
     atomic species   valence    mass     pseudopotential
        C              4.00    12.01070     C ( 1.00)
        Si             4.00    28.08550     Si( 1.00)
      4 Sym.Ops. (no inversion)

   Cartesian axes
     site n.     atom                  positions (a_0 units)
         1           Si  tau(  1) = ( -0.2619217 -0.1902973  0.6976699  )
         2           C   tau(  2) = ( -0.1747331 -0.2404995  0.7538033  )
         3           Si  tau(  3) = ( -0.1000452 -0.3079076  0.6976699  )
         4           C   tau(  4) = (  0.0000001 -0.2972740  0.7538033  )
         5           Si  tau(  5) = (  0.1000453 -0.3079076  0.6976699  )
         6           C   tau(  6) = (  0.1747332 -0.2404996  0.7538033  )
         7           Si  tau(  7) = (  0.2619218 -0.1902973  0.6976699  )
         8           C   tau(  8) = (  0.2827242 -0.0918626  0.7538033  )
         9           Si  tau(  9) = (  0.3237532  0.0000000  0.6976699  )
        10           C   tau( 10) = (  0.2827244  0.0918627  0.7538033  )
        11           Si  tau( 11) = (  0.2619219  0.1902974  0.6976699  )
        12           C   tau( 12) = (  0.1747332  0.2404996  0.7538033  )
        13           Si  tau( 13) = (  0.1000452  0.3079076  0.6976699  )
        14           C   tau( 14) = (  0.0000000  0.2972739  0.7538033  )
        15           Si  tau( 15) = ( -0.1000452  0.3079076  0.6976699  )
        16           C   tau( 16) = ( -0.1747332  0.2404995  0.7538033  )
        17           Si  tau( 17) = ( -0.2619218  0.1902973  0.6976699  )
        18           C   tau( 18) = ( -0.2827242  0.0918626  0.7538033  )
        19           Si  tau( 19) = ( -0.3237532  0.0000000  0.6976699  )
        20           C   tau( 20) = ( -0.2827243 -0.0918627  0.7538033  )
        21           Si  tau( 21) = ( -0.0000002 -0.3235966  0.8665808  )
        22           C   tau( 22) = (  0.0918444 -0.2826679  0.9228376  )
        23           Si  tau( 23) = (  0.1902055 -0.2617949  0.8665808  )
        24           C   tau( 24) = (  0.2404469 -0.1746948  0.9228377  )
        25           Si  tau( 25) = (  0.3077584 -0.0999970  0.8665808  )
        26           C   tau( 26) = (  0.2972145  0.0000001  0.9228376  )
        27           Si  tau( 27) = (  0.3077586  0.0999971  0.8665808  )
        28           C   tau( 28) = (  0.2404471  0.1746950  0.9228376  )
        29           Si  tau( 29) = (  0.1902054  0.2617949  0.8665808  )
        30           C   tau( 30) = (  0.0918443  0.2826676  0.9228376  )
        31           Si  tau( 31) = ( -0.0000002  0.3235965  0.8665808  )
        32           C   tau( 32) = ( -0.0918426  0.2826625  0.9228376  )
        33           Si  tau( 33) = ( -0.1902050  0.2617951  0.8665808  )
        34           C   tau( 34) = ( -0.2404514  0.1746981  0.9228376  )
        35           Si  tau( 35) = ( -0.3077586  0.0999966  0.8665808  )
        36           C   tau( 36) = ( -0.2972090 -0.0000001  0.9228376  )
        37           Si  tau( 37) = ( -0.3077586 -0.0999967  0.8665808  )
        38           C   tau( 38) = ( -0.2404514 -0.1746982  0.9228376  )
        39           Si  tau( 39) = ( -0.1902049 -0.2617951  0.8665808  )
        40           C   tau( 40) = ( -0.0918425 -0.2826624  0.9228376  )
     number of k points=   16
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0833333
        k(   2) = (   0.0000000   0.0000000   0.4936224), wk =   0.1666667
        k(   3) = (   0.0000000   0.0000000   0.9872448), wk =   0.1666667
        k(   4) = (   0.0000000   0.0000000  -1.4808672), wk =   0.0833333
        k(   5) = (   0.0000000  -0.5000000   0.0000000), wk =   0.0833333
        k(   6) = (   0.0000000  -0.5000000   0.4936224), wk =   0.1666667
        k(   7) = (   0.0000000  -0.5000000   0.9872448), wk =   0.1666667
        k(   8) = (   0.0000000  -0.5000000  -1.4808672), wk =   0.0833333
        k(   9) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.0833333
        k(  10) = (  -0.5000000  -0.5000000   0.4936224), wk =   0.1666667
        k(  11) = (  -0.5000000  -0.5000000   0.9872448), wk =   0.1666667
        k(  12) = (  -0.5000000  -0.5000000  -1.4808672), wk =   0.0833333
        k(  13) = (  -0.5000000   0.0000000   0.0000000), wk =   0.0833333
        k(  14) = (  -0.5000000   0.0000000  -0.4936224), wk =   0.1666667
        k(  15) = (  -0.5000000   0.0000000  -0.9872448), wk =   0.1666667
        k(  16) = (  -0.5000000   0.0000000   1.4808672), wk =   0.0833333
     G cutoff = 4631.3575  ( 445365 G-vectors)     FFT grid: (144,144, 48)
     nbndx  =    80  nbnd   =    80  natomwfc =   160  npwx   =   55788
     nelec  =  160.00 nkb   =   520  ngl    =   21720
     The initial density is read from file SiC_tubo_10x0_
     Starting wfc from file
     total cpu time spent up to now is    144.00 secs
     iteration #  1     ecut=    50.00 ryd     beta=0.70
     Conjugate-gradient style diagonalization
  IOS =           36
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     i/o error in davcio
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
2

The input:
 
&CONTROL
                       title = 'SiC nanotubo (10,0)' ,
                 calculation = 'relax' ,
                restart_mode = 'restart' ,
                      outdir = '/home2/rveiga/pwscf/SiC_tubo_10x0/temp' ,
                  pseudo_dir = '/home2/rveiga/pwscf/pseudo' ,
                      prefix = 'SiC_tubo_10x0_' ,
                     tstress = .true. ,
                     tprnfor = .true. ,
                     tefield = .false. ,
 /
 &SYSTEM
                       ibrav = 8 ,
                           a = 16.000000 ,
                           b = 16.000000 ,
                           c = 5.4022400 ,
                         nat = 40 ,
                        ntyp = 2 ,
                     ecutwfc = 50 ,
                     ecutrho = 200 ,
 /
 &ELECTRONS
             diagonalization = 'cg' ,
            diago_cg_maxiter = 100,
 /
 &ions
                ion_dynamics = 'bfgs' ,
 /
ATOMIC_SPECIES
    C   12.01070  C.pbe.UPF
   Si   28.08550  Si.pbe.UPF
ATOMIC_POSITIONS angstrom
        Si    -4.190747588    -3.044757516    11.162718476
        C    -2.795729044    -3.847992579    12.060852994
        Si    -1.600722647    -4.926521055    11.162717842
        C     0.000001268    -4.756383534    12.060853150
        Si     1.600725007    -4.926521596    11.162718770
        C     2.795731476    -3.847993422    12.060853167
        Si     4.190748942    -3.044756226    11.162717803
        C     4.523587436    -1.469801550    12.060853190
        Si     5.180051253     0.000000694    11.162718733
        C     4.523589745     1.469803935    12.060853216
        Si     4.190749659     3.044758363    11.162717988
        C     2.795730851     3.847993473    12.060853044
        Si     1.600723695     4.926520842    11.162718594
        C     0.000000041     4.756382431    12.060853090
        Si    -1.600723820     4.926520895    11.162717958
        C    -2.795730519     3.847992685    12.060852971
        Si    -4.190748360     3.044756410    11.162718456
        C    -4.523587922     1.469802077    12.060852941
        Si    -5.180051403    -0.000000600    11.162717996
        C    -4.523588465    -1.469803510    12.060853026
        Si    -0.000002654    -5.177544927    13.865293482
        C     1.469510317    -4.522685823    14.765401504
        Si     3.043287487    -4.188717876    13.865293497
        C     3.847150315    -2.795117525    14.765402457
        Si     4.924134839    -1.599951492    13.865293530
        C     4.755432380     0.000001215    14.765401635
        Si     4.924136880     1.599953559    13.865293554
        C     3.847153015     2.795120144    14.765402158
        Si     3.043286323     4.188718335    13.865293276
        C     1.469508211     4.522682339    14.765401280
        Si    -0.000003631     5.177544012    13.865293341
        C    -1.469481642     4.522600037    14.765402001
        Si    -3.043280413     4.188721722    13.865293159
        C    -3.847221793     2.795169566    14.765401062
        Si    -4.924137438     1.599944917    13.865293132
        C    -4.755344224    -0.000000802    14.765401847
        Si    -4.924137902    -1.599946427    13.865293269
        C    -3.847222292    -2.795170930    14.765401286
        Si    -3.043278787    -4.188721885    13.865293237
        C    -1.469479562    -4.522598407    14.765402183
K_POINTS automatic
  2 2 6   0 0 0

What's wrong now? <:-(
 
[]s,
 
Roberto

		
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