[QE-users] Error in routine write_rhog (2):

[Jiuyan wei]

  Dear QE community,

Sorry to borther you, but I can't figure out what is going on here.

I checked the model in xcrysden, it seems fine.

However, when I run it , it converged in 21 iterations, but returns the 
error:

     Error in routine write_rhog (2):
      error writing file ./outdirsih/si.save/charge-density.dat

And the Fermi energy is    -1.5366 ev, but I calculated the Si(111)-7x7 
model.

So I don't know what's wrong.

Thank you very much, the program as below.


&control
     calculation = 'scf'
     restart_mode='from_scratch'
     prefix = 'si'
     outdir = './outdirsih'
     pseudo_dir = './'
/
&system
     ibrav=0,
     nat=249,
     ntyp=2,
     ecutwfc=70,
     occupations='smearing',
     smearing='gaussian',
     degauss=0.005,
/
&electrons
   mixing_beta     = 0.3,
   conv_thr     = 1.0d-4,
   mixing_mode         = 'plain',
   electron_maxstep    = 100,
   diagonalization     = 'david',

/
ATOMIC_SPECIES
  Si  28.0855  Si.pbe-n-rrkjus_psl.1.0.0.UPF
  H  1.00794  H.pbe-rrkjus_psl.1.0.0.UPF

CELL_PARAMETERS angstrom
23.8 13.8 0
23.8 -13.8 0
0 0 25

ATOMIC_POSITIONS (angstrom)
Si    0    0    5.995283
Si    22.60101396    -11.74380448    5.196164
H    22.60101396    -11.74380448    3.997595
Si    3.390223586    1.9573465    5.995283
Si    29.38240991    -7.817054808    9.1871
Si    25.99123668    -9.786458483    5.196164
.

.

.

H    22.60101356    11.74380421    3.997595
Si    40.76004269    0.076177146    10.141784
Si    33.92003049    -3.932368198    10.083198
Si    27.18230084    -7.870078119    10.114044
Si    33.95989742    3.965248244    10.088524


K_POINTS (automatic)
   1 1 1 0 0 0


The output as follow:


      the Fermi energy is    -1.5366 ev

!    total energy              =   -2327.71873288 Ry
      Harris-Foulkes estimate   =   -2327.71880252 Ry
      estimated scf accuracy    <       0.00008108 Ry

      The total energy is the sum of the following terms:

      one-electron contribution =  -16132.54435952 Ry
      hartree contribution      =    8203.78916850 Ry
      xc contribution           =   -1261.97483151 Ry
      ewald contribution        =    6863.02369699 Ry
      smearing contrib. (-TS)   =      -0.01240733 Ry

      convergence has been achieved in  21 iterations

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine write_rhog (2):
      error writing file ./outdirsih/si.save/charge-density.dat
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...



--------

Thank you very much.


Best wishes,

David Wei

Osaka University, Osaka, Japan

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