[Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy

[Dongsheng Zhang]

Hi  Mohnish,


Thank you very much for your reply. After I check my input to:

&control
    prefix='Zr',
    pseudo_dir = '/home/zhang/Software/espresso_PP/',
    outdir='/share/scratch/tmpZr/eCut30SM0.01/',
 /
 &system
    ibrav=  1, celldm(1) =50, nat=  1, ntyp= 1,
    occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01,
    ecutwfc =30,
    nspin=2,  starting_magnetization(1)=0.0
 /
 &electrons
 /
ATOMIC_SPECIES
 Zr  91.224 Zr.pbe-mt_fhi.UPF
ATOMIC_POSITIONS
  Zr  0.000000000000 0.000000000000 0.000000000000
K_POINTS automatic
  18  18  18 0 0 0


The program just hung there. The following is the last part of output:



     Pseudo is Norm-conserving, Zval =  4.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  539 points,  3 beta functions with:
                l(1) =   0
                l(2) =   2
                l(3) =   3

     atomic species   valence    mass     pseudopotential
        Zr             4.00    91.22400     Zr( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        Zr           0.000

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Zr  tau(   1) = (   0.0000000   0.0000000   0.0000000
)

     number of k points=   440  Marzari-Vanderbilt smearing, width (Ry)=
0.0100

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:  2774807 G-vectors     FFT dimensions: ( 180, 180, 180)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         7.94 Mb     (   86754,    6)
        NL pseudopotentials            17.21 Mb     (   86754,   13)
        Each V/rho on FFT grid         44.49 Mb     ( 1458000,   2)
        Each G-vector array             5.29 Mb     (  693702)
        G-vector shells                 0.05 Mb     (    6335)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        31.77 Mb     (   86754,   24)
        Each subspace H/S matrix        0.01 Mb     (      24,   24)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      13,    6)
        Arrays for rho mixing         177.98 Mb     ( 1458000,    8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000223
     Check: negative starting charge=(component2):   -0.000223

     starting charge    3.99791, renormalised to    4.00000

     negative rho (up, down):  2.231E-04 2.231E-04
     Starting wfc are   16 randomized atomic wfcs

Could you please tell me if there is any mistake in my input file? BTW, I
can't get your reply from my email address. Is it possible to get the copy
of reply when anyone replies to the forum?

Best,

Dongsheng


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