[QE-users] Inconsistent total energy between different version

[Duy Le]

Dear all,

I wonder if any of you experience this behavior. Basically, the total
energy is the same for all version til 6.1.0.
6.2.0 and SVN versions produce a slight difference in total energy. The
input can be found at the end of the message
Or you see all input and output for this test at

https://gitlab.com/zoowe/q-e/tree/master/ERROR

Version     Energy [Ry]
5.0         -328.17737884
5.4.0       -328.17737884
6.0         -328.17737884
6.1.0       -328.17737884
6.2.0       -328.17776289
20180418    -328.17776289

Duy Le
University of Central Florida


-------------------------------------------------------
cat input.inp

&CONTROL
! .control.settings.
calculation               = 'scf',
restart_mode              = 'from_scratch',
prefix                    = 'pwscf',
pseudo_dir                = './',

! .control.io.
verbosity                 = 'high',
disk_io                   = 'none',
wf_collect                = .true.,
outdir                    = './tmp/',

! .control.ion_relax.
etot_conv_thr             = 0.00001,
forc_conv_thr             = 0.001,
nstep                     = 100,
tprnfor                   = .true.,
tstress                   = .true.,
/

&SYSTEM
! .system.structure.
a                         = 1.0,
ibrav                     = 0,
nat                       = 2,
ntyp                      = 1,

! .system.ecut.
ecutwfc                   = 50,
ecutrho                   = 200,

! .system.occupations.
occupations               = 'smearing',
degauss                   = 0.007,
smearing                  = 'gaussian',
/

&ELECTRONS
! .electrons.
diagonalization           = 'david',
mixing_mode               = 'plain',
electron_maxstep          = 100,
mixing_beta               = 0.7,
conv_thr                  = 1e-07,
/

ATOMIC_SPECIES
   Ge  72.6300 Ge.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS  crystal
 Ge     0.00000000000000     0.00000000000000     0.00000000000000   1   1
 1
 Ge     0.25000000000000     0.25000000000000     0.25000000000000   1   1
 1
CELL_PARAMETERS
    0.00000000000000     2.83000000000000     2.83000000000000
    2.83000000000000     0.00000000000000     2.83000000000000
    2.83000000000000     2.83000000000000     0.00000000000000

K_POINTS automatic
   3 3 3 0 0 0
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