[Pw_forum] PW stops while Total energy change is greater than etot_conv_thr.

[Paolo Giannozzi]

Because it has reached convergence, The last energy is recomputed with
the plane-wave basis set appropriate for the final cell (for reasons
that are explained in the output before the last step, and that have
been discussed many times in this mailing list)

Paolo

On Thu, Jun 1, 2017 at 6:53 PM, Tsung-Lung Li <quantum at mail.ncyu.edu.tw> wrote:
> Dear QE Friends:
>
> I run PW with vc-relax. (The input file is attached after this message)
>
> It runs OK and produces an out file, t.log
>
> $ grep ! t.log
> !    total energy              =    -591.32561856 Ry
> !    total energy              =    -591.32682605 Ry
> !    total energy              =    -591.32834551 Ry
> !    total energy              =    -591.32866341 Ry
> !    total energy              =    -591.32877610 Ry
> !    total energy              =    -591.32884710 Ry
> !    total energy              =    -591.32892160 Ry
> !    total energy              =    -591.32897578 Ry
> !    total energy              =    -591.32900165 Ry
> !    total energy              =    -591.32903371 Ry
> !    total energy              =    -591.32905361 Ry
> !    total energy              =    -591.32906413 Ry
> !    total energy              =    -591.32907290 Ry
> !    total energy              =    -591.32908493 Ry
> !    total energy              =    -591.32909828 Ry
> !    total energy              =    -591.32910938 Ry  <--- Total energy
> change = 1.1100e-05
> !    total energy              =    -591.32966974 Ry  <--- Total energy
> change = -5.6036e-04
>
> etot_conv_thr = 1.0D-4 and forc_conv_thr = 1.0D-3  are set in the input
>
> Why QE stops at a step with Total energy change = -5.6036e-04 (where
> etot_conv_thr = 1.0D-4 is
> not satisfied) ?
>
> &control
>    title = 'Gypsum (CaSO4.2H20 Z=2)'
>    prefix = 'gyp-pbe-psl100-AM93-ibrav-13-0.0001G-vc-r-no'
>    outdir =
> '/work2/u2equa02/tempdir/gyp-pbe-psl100-AM93-ibrav-13-0.0001G-vc-r-no'
>    pseudo_dir = '/home/u2equa02/quantumhome/pseudo/mineral'
>    calculation = 'vc-relax'
>    restart_mode = 'from_scratch'
>    disk_io = 'low'
>    verbosity = 'high'
>    wf_collect = .true.
>    tstress = .true.
>    tprnfor = .true.
>    nstep = 300
>    etot_conv_thr = 1.0D-4
>    forc_conv_thr = 1.0D-3
> /
> &system
>    ibrav = -13
>    celldm(1) = 11.86181088389489 ! bohr
>    celldm(2) = 2.41851202803887
>    celldm(3) = 0.903616377250279
>    celldm(5) = -0.408489773780522
>    ntyp = 4
>    nat = 24
>    ecutwfc = 50
>    ecutrho = 344
> /
> &electrons
>    electron_maxstep = 200
>    conv_thr = 1.0D-6
>    startingpot = 'atomic'
>    startingwfc = 'atomic+random'
>    mixing_mode = 'plain'
>    mixing_beta = 0.7
>    mixing_ndim= 8
>    diagonalization = 'david'
> /
> &ions
>    ion_dynamics = 'bfgs'
> /
> &cell
>    press = 0.001D0  ! kbar
>    press_conv_thr = 0.5D0  ! kbar
> /
>
> ATOMIC_SPECIES
>     Ca   40.0780000000  Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
>      S   32.0650000000  S.pbe-n-rrkjus_psl.1.0.0.UPF
>      O   15.9994000000  O.pbe-n-rrkjus_psl.1.0.0.UPF
>      H    1.0079000000  H.pbe-rrkjus_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS crystal
> Ca       0.832229984   0.167770016   0.250000000
> Ca       0.167770016   0.832229984   0.750000000
>
> .....
>
>
>
> K_POINTS automatic
> 4 4 4 0 0 0
>
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222