[Pw_forum] Cannot achieve SCF convergence when attempting to relax bulk MoS2

[Dan Rubin]

Thank you, that solved my problem. I had tried the ABC alpha,beta, gama
deffinition of the unit cell before and I misread ​the help text and input
them in bohr. oops.

Dan R

On Thu, Jan 15, 2015 at 2:03 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> Dear Dan,
>
>   Bulk? If I see correctly, the axis between the supposed-layers is 5.972
> Bohr * 24.472 = HUGE. I would recommend you to check the value of
> 'celldm(3)' for the beginning.
>
>   I also suggest to use 'a' and 'c' instead of celldm({1,3}) if you want
> to work in Ångströms.
>
>     Greetings from Montrouge,
>
>        apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=
> -=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>   Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
>
>
>
> On Thu, 15 Jan 2015, Dan Rubin wrote:
>
>  I am just starting to use this software so i have undoubtedly made a
>> simple
>> mistake, however I cannot seem to get SCF convergence after 100
>> itterations.
>> Here is the input file I am using:
>>
>> &CONTROL
>> title = MoS2_relax ,
>> calculation = 'relax' ,
>> wf_collect = .true. ,
>> outdir = '/home/users/drubin/MoS2/temp/' ,
>> wfcdir = '/home/users/drubin/MoS2/cpu_temp/' ,
>> pseudo_dir = '/home/users/drubin/MoS2/pseudo/' ,
>> prefix = 'MoS2_relax' ,
>> verbosity = 'high' ,
>> tprnfor = .true. ,
>> /
>> &SYSTEM
>> ibrav = 4,
>> celldm(1) = 5.972,
>> celldm(3) = 24.472,
>> nat = 6,
>> ntyp = 2,
>> ecutwfc = 48 ,
>> ecutrho = 407 ,
>> exxdiv_treatment = 'gygi-baldereschi' ,
>> /
>> &ELECTRONS
>> diagonalization = 'david' ,
>> diago_david_ndim = 8,
>> /
>> &IONS
>> /
>> ATOMIC_SPECIES
>> Mo 95.96000 Mo.pbe-spn-kjpaw_psl.0.2.UPF
>> S 32.06600 S.pbe-n-kjpaw_psl.0.1.UPF
>> ATOMIC_POSITIONS crystal
>> Mo 0.333333300 0.666666700 0.250000000
>> Mo 0.666666700 0.333333333 0.750000000
>> S 0.666666700 0.333333333 0.121000000
>> S 0.333333333 0.666666700 0.878999999
>> S 0.333333333 0.666666700 0.620999990
>> S 0.666666700 0.333333333 0.379000000
>> K_POINTS automatic
>> 3 3 3 1 1 1
>>
>>
>> Any help is greatly appreciated.
>>
>> Dan R.
>>
>>
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