[Pw_forum] MD5 check sum

[Mohamad Moadeli]

Dear all,

On the output file, what caused strange characters?


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     Program PWSCF v.5.1.2 starts on  1May2015 at 17:30: 7

     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

     Parallel version (MPI), running on     8 processors
     R & G space division:  proc/nbgrp/npool/nimage =       8
     Waiting for input...
     Reading input from standard input

     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
     Message from routine iosys:
     london is obsolete, use "vdw_corr='grimme-d2'" instead
               file Au.pbe-dn-rrkjus_psl.0.1.UPF: wavefunction(s)  5D
renormalized

     -------------------------------------
     Parameters for Dispersion Correction:
     -------------------------------------
       atom      VdW radius       C_6

        C          2.744         60.710
        Au         3.349       2818.308

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         834     481    133               120678    53010    7695
     Max         835     482    134               120681    53042    7698
     Sum        6675    3855   1067               965431   424179   61573



     bravais-lattice index     =            8
     lattice parameter (alat)  =       8.0351  a.u.
     unit-cell volume          =    5990.1792 (a.u.)^3
     number of atoms/cell      =           22
     number of atomic types    =            2
     number of electrons       =       102.00
     number of Kohn-Sham states=           61
     kinetic-energy cutoff     =      65.0000  Ry
     charge density cutoff     =     450.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=   8.035079  celldm(2)=   2.886751  celldm(3)=   4.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )
               a(2) = (   0.000000   2.886751   0.000000 )
               a(3) = (   0.000000   0.000000   4.000000 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )
               b(2) = (  0.000000  0.346410  0.000000 )
               b(3) = (  0.000000  0.000000  0.250000 )


   PseudoPot. # 1 for  C read from file:
     ~/pseudo/C.pbe-n-rrkjus_psl.0.1.UPF
     MD5 check sum:@@@@@@@@@@@@@@@@@@@@@@@@@
Pseudo is Ultrasoft + core correction, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
     Using radial grid of 1073 points,  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 2 for Au read from file:
     ~/pseudo/Au.pbe-dn-rrkjus_psl.0.1.UPF
     MD5 check sum: @@@@@@@@@@@@@@@@@@@@@@@@@
Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
     Using radial grid of 1279 points,  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 0 coefficients


     atomic species   valence    mass     pseudopotential
        C              4.00    12.01070      C( 1.00)
        Au            11.00   107.86820     Au( 1.00)

      4 Sym. Ops. (no inversion) found ( 3 have fractional translation)
.
.
.

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Kind regards,



Mohammad Moaddeli

Shahid Chamran University of Ahvaz, Ahvaz
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