[QE-users] 'vc-relax', STOP 3

[Paolo Giannozzi]

STOP 3 means convergence not achieved in structural optimization:

  !! * 0: completed successfully
  !! * 1: an error has occurred (value returned by the errore() routine)
  !!   * 2: scf convergence error
  !!   * 3: ion convergence error
  !!   * 255: exit due to user request, or signal trapped,
  !!          or time > max_seconds

(in the header of run_pwscf.f90)

On Tue, Mar 6, 2018 at 9:45 AM, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> On 06/03/18 08:17, tahsin özer wrote:
>
>>
>> Note: The following floating-point exceptions are signalling:
>> IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
>> STOP 3
>> " error.
>>
>
>
> Dear Tahsin,
> the floating-point underflow is not an error, although getting it
> indicates that you did not compile the code with much optimization.
>
> The STOP 3 message is just the very end of the output (hint there are more
> than 3 ways for the code to fail). If you want some useful help you would
> have better provide the entire output, because rerunning your input file
> would take some time.
>
> kind regards
>
>
> p.s. you also have an inconsistent choice of ecutrho, as you are using
> norm-conserving pseudopotentials this parameter is typically not required,
> but this is not the cause of the error.
>
>
>
>
>>
>>   I will be grateful to you if you can kindly guide us regarding these
>> matters.
>>
>> Thanking you,
>> Yours sincerely,
>> Tahsin
>>
>> ****************input file******************************************
>> &CONTROL
>>   calculation = 'vc-relax',
>>   prefix     = 'Para_SbSI',
>>   pseudo_dir = './',
>>   outdir     = './',
>>   tstress    = .true.,
>>   tprnfor    = .true.,
>>   /
>>
>> &SYSTEM
>>   ibrav     = 8, !8 Orthorhombic,
>>   celldm(1) = 16.09471257417136,!A=8.517A=16.09471257417136Bohr B=10.111
>> C=4.094
>>   celldm(2) = 1.18715510156158,!b/a
>>   celldm(3) = 0.48068568744863,!c/a
>>   nat       = 12,
>>   ntyp      = 3,
>>   ecutwfc   = 70,
>>   ecutrho   = 700,
>>   occupations='smearing',
>>   smearing='gaussian',
>>   degauss=0.04,
>>   /
>>
>> &ELECTRONS
>>      mixing_beta = 0.2,
>>   /
>>
>> &ions  /
>> &cell cell_factor=2.3/
>>
>> ATOMIC_SPECIES
>>   Sb 121.76     Sb.pbe-hgh.UPF
>>   S  32.065     S.pbe-hgh.UPF
>>   I  126.90447  I.pbe-hgh.UPF
>>
>> ATOMIC_POSITIONS (crystal)
>> Sb   0.119000 0.250000 0.124000
>> Sb   0.381000 0.750000 0.624000
>> Sb   0.881000 0.750000 0.876000
>> Sb   0.619000 0.250000 0.376000
>> S    0.840000 0.250000 0.050000
>> S    0.660000 0.750000 0.550000
>> S    0.160000 0.750000 0.950000
>> S    0.340000 0.250000 0.450000
>> I    0.508000 0.250000 0.828000
>> I    0.992000 0.750000 0.328000
>> I    0.492000 0.750000 0.172000
>> I    0.008000 0.250000 0.672000
>> K_POINTS (automatic)
>>    4 3 8 1 1 1
>>
>>
>>
>>
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>>
> --
> Lorenzo Paulatto - Paris
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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
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