[Pw_forum] I/O error in davcio

[Axel Kohlmeyer]

On Tue, 4 Jan 2005, Roberto G. A. Veiga wrote:

roberto,

RV> Axel:
RV>  

RV> well, I've changed my input as you've suggested and it run, but now
RV> I'm experiencing the following error:

[...]

RV> Program PWSCF     v.2.0.4  starts ...
RV>      Today is  4Jan2005 at  9:43:48
RV>      Ultrasoft (Vanderbilt) Pseudopotentials
RV>      Current dimensions of program pwscf are:
RV>      ntypx =10   npk =40000  lmax = 3
RV>      nchix = 6  ndim = 2000  nbrx = 8 nqfm = 8

RV>      Starting configuration read from file SiC_tubo_10x0_
RV>      Reading file SiC_tubo_10x0_

are you doing a restart?
IIRC, this is only for interrupted runs.
if you have changed some parameters, you should
use startingpot='file', startingwfc='file'
in the &electrons namelist instead. the latter
one only works, if you don't change the fft
grid (and probably the number of k-points).
there should be several similar questions regarding
this issue in the mailing archives.

RV>      total cpu time spent up to now is    144.00 secs
RV>      iteration #  1     ecut=    50.00 ryd     beta=0.70
RV>      Conjugate-gradient style diagonalization
RV>   IOS =           36
RV>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
RV>      from davcio : error #        10
RV>      i/o error in davcio
RV>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
RV>      stopping ...
RV> 2
RV> 

hmmm. this looks like you are running out of disk space
or a direct access file is too small.

you may want to try the attached input file with
the pseudopotential files i sent you earlier. worked
nicely for me on a single processor linux pc (about 
12hrs for the full optmization).

[...]

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
-------------- next part --------------

 &CONTROL
                       title = 'SiC nanotubo' ,
                 calculation = 'relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/SCRATCH6/akohlmey/tmp/' ,
                  pseudo_dir = '/home/akohlmey/pp/' ,
                      prefix = 'SiC_tubo_' ,
 /
 &SYSTEM
                       ibrav = 8 ,
                          a = 16.0, b = 16.0, c =  5.40224,
                         nat = 40 ,
                        ntyp = 2 ,
                     ecutwfc = 20 ,
                     ecutrho = 160 ,
 occupations='smearing', degauss=0.01,
 /
 &ELECTRONS
    conv_thr = 1.0e-6,
    mixing_beta = 0.1,
 /
 &ions
  upscale=10
 /
ATOMIC_SPECIES
    C   12.01070  C_VDB_PBE.UPF 
   Si   28.08550  Si_VDB_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 
  1 1 2   0 0 0