[Pw_forum] Error in routine davcio (10)

Pourya Ayria pourya at flex.phys.tohoku.ac.jp
Thu Apr 10 01:31:59 CEST 2014


Dear All

Hi,

I prepared following input file for relaxation of twisted bi layer
graphene. but I received following error(Error in routine davcio (10)). I
appreciate you to help me.



&control
    prefix='bitwr',
    calculation='relax',
    restart_mode='from_scratch',
    pseudo_dir = './pseudo/',
    outdir='./'
    tstress = .true.
    tprnfor = .true.
    etot_conv_thr=1.d-5
    forc_conv_thr=1.d-4
 /
  &system
    ibrav=  0,
      nat=76,
      ntyp= 1,
occupations='smearing',
smearing='methfessel-paxton',
           degauss =0.02
           ecutwfc = 60,
           ecutrho = 540,

/
 &electrons

          conv_thr = 1.0d-8,
       mixing_mode = 'plain',
       mixing_beta = 0.7,

 /

&ions
/
&cell
/
ATOMIC_SPECIES
C  12.0107  C.pz-van_ak.UPF

CELL_PARAMETERS {bohr}

20.4090502799630 2.35663413460825 0.0000000
8.16362011198522 18.8530730768660 0.0000000
0.00000000000000 0.00000000000000 35.000000

ATOMIC_POSITIONS {bohr}

C 0.00000000000000      0.00000000000000        0.00000000000000
C 2.72120670399507      4.71326826940702        0.00000000000000
C 4.08181005599261      2.35663413375865        0.00000000000000
C 6.80301675998768      2.35663413375865        0.00000000000000
C 4.08181005599261      7.06990240316567        0.00000000000000
C 6.80301675998768      7.06990240316567        0.00000000000000
C 8.16362011198522      4.71326826940702        0.00000000000000
C 10.8848268159803      4.71326826940702        0.00000000000000
C 12.2454301679778      2.35663413375865        0.00000000000000
C 14.9666368719729      2.35663413375865        0.00000000000000
C 6.80301675998768      11.7831706725727        0.00000000000000
C 8.16362011198522      9.42653653881405        0.00000000000000
C 10.8848268159803      9.42653653881405        0.00000000000000
C 12.2454301679778      7.06990240316567        0.00000000000000
C 14.9666368719729      7.06990240316567        0.00000000000000
C 16.3272402239704      4.71326826940702        0.00000000000000
C 19.0484469279655      4.71326826940702        0.00000000000000
C 8.16362011198522      14.1398048082211        0.00000000000000
C 10.8848268159803      14.1398048082211        0.00000000000000
C 12.2454301679778      11.7831706725727        0.00000000000000
C 14.9666368719729      11.7831706725727        0.00000000000000
C 16.3272402239704      9.42653653881405        0.00000000000000
C 19.0484469279655      9.42653653881405        0.00000000000000
C 20.4090502799630      7.06990240316567        0.00000000000000
C 10.8848268159803      18.8530730776281        0.00000000000000
C 12.2454301679778      16.4964389419797        0.00000000000000
C 14.9666368719729      16.4964389419797        0.00000000000000
C 16.3272402239704      14.1398048082211        0.00000000000000
C 19.0484469279655      14.1398048082211        0.00000000000000
C 20.4090502799630      11.7831706725727        0.00000000000000
C 23.1302569839581      11.7831706725727        0.00000000000000
C 16.3272402239704      18.8530730776281        0.00000000000000
C 19.0484469279655      18.8530730776281        0.00000000000000
C 20.4090502799630      16.4964389419797        0.00000000000000
C 23.1302569839581      16.4964389419797        0.00000000000000
C 24.4908603359556      14.1398048082211        0.00000000000000
C 24.4908603359556      18.8530730776281        0.00000000000000
C 27.2120670399507      18.8530730776281        0.00000000000000
C 0.00000000000000      0.00000000000000        6.33054915151050
C 2.64959550396181      0.620166787294232       6.33054915151050
C 3.43731303514703      3.22486804982076        6.33054915151050
C 6.08691042883572      3.84503483711499        6.33054915151050
C 7.94878840161232      1.86050036188270        6.33054915151050
C 10.5983839055741      2.48066714917693        6.33054915151050
C 5.01274998724434      8.43426868514694        6.33054915151050
C 6.87462796002094      6.44973609964152        6.33054915151050
C 9.52422346398275      7.06990288693575        6.33054915151050
C 11.3861014367593      5.08536841170346        6.33054915151050
C 14.0356969407212      5.70553519899769        6.33054915151050
C 15.8975768032246      3.72100072376539        6.33054915151050
C 18.5471723071864      4.34116751105963        6.33054915151050
C 5.80046751842956      11.0389699476735        6.33054915151050
C 8.45006302239137      11.6591367349677        6.33054915151050
C 10.3119409951680      9.67460414946228        6.33054915151050
C 12.9615364991298      10.2947709367565        6.33054915151050
C 14.8234163616333      8.31023646152422        6.33054915151050
C 17.4730118655951      8.93040324881845        6.33054915151050
C 19.3348917280985      6.94586877358615        6.33054915151050
C 21.9844777834260      7.56603556088039        6.33054915151050
C 7.37590258080000      16.2483724727265        6.33054915151050
C 9.23778055357659      14.2638379974942        6.33054915151050
C 11.8873760575384      14.8840047847885        6.33054915151050
C 13.7492540303150      12.8994703095562        6.33054915151050
C 16.3988514240037      13.5196370968504        6.33054915151050
C 18.2607293967803      11.5351045113450        6.33054915151050
C 20.9103192315615      12.1552712986392        6.33054915151050
C 22.7722104324262      10.1707368234069        6.33054915151050
C 12.6750935887236      17.4887060473150        6.33054915151050
C 15.3246909824123      18.1088728346092        6.33054915151050
C 17.1865689551889      16.1243383593769        6.33054915151050
C 19.8361606796970      16.7445051466712        6.33054915151050
C 21.6980518805617      14.7599725611657        6.33054915151050
C 24.3476379358891      15.3801393484600        6.33054915151050
C 20.6238744314284      19.3492158578321        6.33054915151050
C 23.2734793840246      19.9693675273113        6.33054915151050
C 25.1353516876206      17.9848387212596        6.33054915151050

K_POINTS automatic
8 8 2 0 0 0
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~`


     Program PWSCF v.5.0.2 (svn rev. 9656) starts on  9Apr2014 at 21:41:12

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Serial version

     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...
     Reading input from standard input

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum       15685    6985   1867              2710471   803225  110531
     bravais-lattice index     =            0
     lattice parameter (alat)  =      20.5447  a.u.
     unit-cell volume          =   12793.7128 (a.u.)^3
     number of atoms/cell      =           76
     number of atomic types    =            1
     number of electrons       =       304.00
     number of Kohn-Sham states=          182
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     540.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     nstep                     =           50


     celldm(1)=  20.544660  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.993399   0.114708   0.000000 )
               a(2) = (   0.397360   0.917663   0.000000 )
               a(3) = (   0.000000   0.000000   1.703606 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.059626 -0.458831  0.000000 )
               b(2) = ( -0.132453  1.147079  0.000000 )
               b(3) = (  0.000000  0.000000  0.586990 )


     PseudoPot. # 1 for C  read from file:
     ./pseudo/C.pz-van_ak.UPF
     MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  721 points,  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
     atomic species   valence    mass     pseudopotential
        C              4.00    12.01070     C ( 1.00)

      3 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           C   tau(   2) = (   0.1324532   0.2294157   0.0000000  )
         3           C   tau(   3) = (   0.1986799   0.1147079   0.0000000  )
         4           C   tau(   4) = (   0.3311331   0.1147079   0.0000000  )
         5           C   tau(   5) = (   0.1986799   0.3441236   0.0000000  )
         6           C   tau(   6) = (   0.3311331   0.3441236   0.0000000  )
         7           C   tau(   7) = (   0.3973597   0.2294157   0.0000000  )
         8           C   tau(   8) = (   0.5298129   0.2294157   0.0000000  )
         9           C   tau(   9) = (   0.5960396   0.1147079   0.0000000  )
        10           C   tau(  10) = (   0.7284928   0.1147079   0.0000000  )
        11           C   tau(  11) = (   0.3311331   0.5735393   0.0000000  )
        12           C   tau(  12) = (   0.3973597   0.4588315   0.0000000  )
        13           C   tau(  13) = (   0.5298129   0.4588315   0.0000000  )
....

  Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions       279.05 Mb     ( 100482,  182)
        NL pseudopotentials           932.21 Mb     ( 100482,  608)
        Each V/rho on FFT grid        105.47 Mb     (6912000)
        Each G-vector array            20.68 Mb     (2710471)
        G-vector shells                20.68 Mb     (2710471)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions      1116.19 Mb     ( 100482,  728)
        Each subspace H/S matrix        8.09 Mb     ( 728, 728)
        Each <psi_i|beta_j> matrix      1.69 Mb     (    608,  182)
        Arrays for rho mixing         843.75 Mb     (6912000,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000837

     starting charge  303.99740, renormalised to  304.00000




     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000837

     starting charge  303.99740, renormalised to  304.00000

     negative rho (up, down):  0.837E-03 0.000E+00
     Starting wfc are  304 randomized atomic wfcs

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine davcio (10):
     error while writing to file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     st




Best Regard
Pourya Ayria
PhD student Tohoku University





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