[Pw_forum] ESM and ESM_w

[Minoru Otani]

Dear Nkosinathi,

Please make sure the following points.
1. Do you have sufficient vacuum thickness on both side?
    Typically we need 5-8 angstrom thickness on each (thus, 10-16 A in total)
2. The centre of the slab (Al/H2O) is located around z=0?
3. Can you get a converged result with periodic boundary condition?

Best regards,
Minoru

-------------------------------------------------------------
 Minoru Otani
 Nanomaterials Research Institute (NRI),
 National Institute of Advanced Industrial
 Science and Technology (AIST)
 e-mail：minoru.otani at aist.go.jp
 Phone : +81-29-861-5202
-------------------------------------------------------------

On Jul 30, 2015, at 10:06 PM, Nkosinathi Malaza <nuttymalaza at gmail.com> wrote:

> Hi Bahadir,
> 
> It does the same, the changes did not work as I have the same output file.
> 
> Best
> 
> 
> 
> On Thu, Jul 30, 2015 at 11:40 AM, Nkosinathi Malaza <nuttymalaza at gmail.com> wrote:
> Thank you so much, I will implement the changes and get back to you. Thank you again for the assistance.
> 
> 
> Best
> Nkosinathi
> 
> On Thu, Jul 30, 2015 at 11:36 AM, Bahadır salmankurt <bsalmankurt at gmail.com> wrote:
> *******************************
> &control
>    calculation = 'scf',
>    restart_mode ='from_scratch',
>    prefix = 'Al111',
>    pseudo_dir = '.',
>    outdir = './work/',
>    tprnfor = .true.,
> 
> /
> &system
>    ibrav= 0,
>    nat = 123,
>    ntyp = 3,
>    ecutwfc = 60.0,
>    ecutrho = 600,
>      occupations = 'smearing',
>      smearing = 'mp',
>      degauss = 0.02,
> 
>      nbnd=210 !! you may use this.  
>      assume_isolated='esm',
>      esm_bc='bc3'
>      esm_w = 0.0,
>      nosym = .TRUE.
> /
> &electrons
> 
>    mixing_beta = 0.1,
>    mixing_mode='local-TF' 
>    conv_thr=1.d-8
>    electron_maxstep=100 ! default is a=100. your calculation stoped after 100 iter. also u can change if u want
> /
> 
> ATOMIC_SPECIES
>  Al  26.9815    Al.pbe-rrkj.UPF
>  O   15.9994    O.pbe-rrkjus.UPF
>  H   1.00794    H.pbe-rrkjus.UPF
> 
> CELL_PARAMETERS angstrom
> 8.589862   0.000000    0.000000
> 4.294931   7.439039    0.000000
> 0.000000   0.000000    23.675729
> 
> ***********************
> Dear Nkosinathi,
> 
> I pointed out the thinks that you can change.
> 
> hope this works
> 
> bests
> bahadir
> 
> 
> 
> 
> 
> 
> 
> 
> 2015-07-30 11:51 GMT+03:00 Nkosinathi Malaza <nuttymalaza at gmail.com>:
> Hi Bahadir,
> 
> Thank you for assistance, I have attached the input file.
> 
> Kind regards
> N. Malaza
> 
> On Thu, Jul 30, 2015 at 9:38 AM, Bahadır salmankurt <bsalmankurt at gmail.com> wrote:
> Dear Nkosinathi,
> 
> It seems the problem occured in iterations. Can you give us input file?
> 
> pls reduce mixing_beta to 0.3 or lower. also change mixing_mode to local_TF and add a few extra bands.
> 
> bests
> Bahadir
> 
> 2015-07-30 9:48 GMT+03:00 Nkosinathi Malaza <nuttymalaza at gmail.com>:
> Dear family,
> 
> I want to introduce the ESM and ESM_w on a supercell of 123 Al-H2O atoms. When I do introduce the ESM on the system it does not finish running.
> 
> I have attached the output file.
> 
> Kind regards
> N. Malaza
> 
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