Messages

1

General Questions and Answers / about polarization distributions

« on: March 27, 2021, 16:46 »

Dear ATK experts
Recently I tried reproducing polarization along PZT/Metal structure as shown in Fig.5 in ACS Nano 2018 12 (4), 3681 by QATK. From tutorials, It seems QATK only solves bulk (UC) Polarization.  For surface (vacuum),  there is no discussion. My question is, when prolong UCs and couple to a new structure, does QATK enable to analyze polarization distribution(like spin polar) along the interface? Besides how to mark arrow in stack structure with python language. any suggestions are appreciated, thank you so much. 

2

General Questions and Answers / Re: About QATK Slater-Koster parameter setting rule?

« on: July 12, 2019, 03:53 »

Sorry, Is there any further information I should provide?

3

General Questions and Answers / Re: About QATK Slater-Koster parameter setting rule?

« on: July 10, 2019, 17:57 »

Now I'm using latest QATK2019.3, however, in this version, build-in onsite-/off-site parameters of Vog, Bassian, Boykin TB parameters do not  reveal in code (why cannot be seen in 2019? I had chosen full script in generator,is proper method valid to call this from library?), so I roll back to 2017 (it indeed worked out~but not every time)  and listed associated SK parameters as mentioned above. 

4

General Questions and Answers / Re: About QATK Slater-Koster parameter setting rule?

« on: July 10, 2019, 14:57 »

After reading old QATK2014 manual, I think Q2 and Q3 do no longer exist owing to lowest occupation. However, it remains unclear for me to reproduce occupations values of Q1. Would it be possible to escalate to creator  and clarify it? thank you very much   

5

General Questions and Answers / About QATK Slater-Koster parameter setting rule?

« on: July 9, 2019, 03:47 »

Dear Prof.
I followed tutorials of Silicon and tried building my own InSe TB model, however, I didn't completely catch physical meaning in Silicon case, its about determination of occupations in spds* basis and orbital-chosen in hatree potentials. For example, Bassani's parameters of As atom in library(basis: spds*) do not show same Si occupation of # number_of_valence_electrons = 4, occupations= [0.4, 1.2, 2.0, 0.4] in other elements?  if so how to attain, e.g. As, occupations=[ 1.577 , 3.012 , 0.204 , 0.067 ]?

arsenic_onsite_term = SlaterKosterOnsiteParameters(
    element=PeriodicTable.Arsenic,
    angular_momenta=[ 0 , 1 , 2 , 0 ],
    occupations=[ 1.577 , 3.012 , 0.204 , 0.067 ], <====Q1.
    filling_method=SphericalSymmetric,
    ionization_potential=[ -5.9801*eV , 3.5813*eV , 12.1954*eV , 17.8411*eV ],
    onsite_hartree_shift=[ 7.81664*eV , 7.81664*eV , 7.81664*eV , 7.81664*eV ], <====Q2
    onsite_spin_split=[[-0.619, -0.43145, -0.43145, -0.619], [-0.43145, -0.3804, -0.3804, -0.43145], [-0.43145, -0.3804, -0.3804, -0.43145], [-0.619, -0.43145, -0.43145, -0.619]]*eV,
    onsite_spin_orbit_split=[0.0, 0.3526, 0.0, 0.0]*eV,     <=====Q3
    vacuum_level=0.0*Hartree,
    )

Second and third Quiz is. Why/How hartree or spin_split are determined by[ "?p", "?p", "?p", "?s"]
instead of basis assumption of ["3s", "3p", "3d", "3s"] in ionization_potential, and how to read ["3p"], 'ncp' in Si tutorials?
+++++++++++++++++++++++++++++++++++++++++++++
onsite_hartree_shift=ATK_U(PeriodicTable.Silicon, ["3p"], 'ncp')[0],
onsite_spin_split=ATK_W(PeriodicTable.Silicon, [ "3p", "3p", "3p", "3s" ]),
+++++++++++++++++++++++++++++++++++++++++++++

thank you for your kind assistance and waiting for your reply

6

Installation and License Questions / Re: How to sequentially (qsub?) run jobs in atk (cluster system)?

« on: September 26, 2018, 00:14 »

My system is CentOS, and PBS manager is Torque, is there an example for queue jobs ?  really appreciate your patience in answering  my questions

7

Installation and License Questions / How to sequentially (qsub?) run jobs in atk (cluster system)?

« on: September 22, 2018, 09:54 »

Dear QW Experts,

How to sequentially run jobs from test1.py to test10 in atk (qsub in cluster system)?   
for example,

~/libexec/ mpiexec.hydra -machinefile MachineFile -n 24 ~/bin/atkpython test1.py 2>&1 | tee test1.log

~/libexec/ mpiexec.hydra -machinefile MachineFile -n 24 ~/bin/atkpython test2.py 2>&1 | tee test2.log

......

~/libexec/ mpiexec.hydra -machinefile MachineFile -n 24 ~/bin/atkpython test10.py 2>&1 | tee test10.log

thank you so much and appreciate of your concern.

8

General Questions and Answers / Re: How do I avoid polarization in surface energy calculation using ATK

« on: June 6, 2018, 04:27 »

Thanks Petr,
I follow your indication and found new issues, i.e., GGA-PBE seems not convergence in transition metals of HfO2. LDA-PZ works but basically it gives incorrect energies of unit cell. What else can I do in this case?  (some people may use LDA+PBE by QE-APL 104, 092906 (2014), but how to do that in ATK?)

9

General Questions and Answers / How do I avoid polarization in surface energy calculation using ATK

« on: June 5, 2018, 23:09 »

Hi, ATK experts,
When computing surface energy, it's very easy to hit dipole polarization in slab.
In VASP, people can correct this dipole issue by setting interior function (-LDIPOL).
But, how to overcome this issue in ATK?
A  symmetric mirror-slab method is often proposed in ancient papers,
https://www.researchgate.net/post/How_do_I_avoid_polarization_in_surface_energy_calculation_using_DFT
how to apply this in my case, i.e., asymmetric structure of o-phase HfO2.
much appreciate for your assistance.

===========================
data_global
_cell_length_a 5.23
_cell_length_b 5.04
_cell_length_c 5.06
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_symmetry_space_group_name_H-M 'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hf 0.968 0.733 0.743
Hf 0.468 0.267 0.743
Hf 0.032 0.267 0.243
Hf 0.532 0.733 0.243
O 0.111 0.068 0.888
O 0.389 0.068 0.388
O 0.611 0.932 0.888
O 0.889 0.932 0.388
O 0.733 0.463 0.992
O 0.767 0.463 0.492
O 0.233 0.537 0.992
O 0.267 0.537 0.492

10

Installation and License Questions / Re: License error in FIHAIM in ATK2017 cluster

« on: May 3, 2018, 01:00 »

Hi, Mr. Ulrik
Last night my agency admit that my cluster license in ATK2017 didn't include this function, and they also lost the authorization from QW since yesterday, so I have to solve it by myself. Could you pass this information to associated Unit (QW or Synopsys) and help me purchase this function (can I get a trial test license before that) ? Channel is open, much appreciate for your assistance. 

11

Installation and License Questions / Re: License error in FIHAIM in ATK2017 cluster

« on: May 1, 2018, 05:00 »

Hello, I'd post message via your supporting mail address and quickly got an official message:
----------------
We have received your information regarding "[Help] License error in FHIAIM in ATK2017 cluster". A Case has been opened for your issue and assigned to a Support Center Engineer.
Your Case number is: 8001114095
Description: [Help] License error in FHIAIM in ATK2017 cluster
Customer Tracking Number   :
To access the CASE 8001114095 Click here
-------------
When clicking the link, it connect to a Synopsys system, which requires official sign in
shall I generate a new account before trace the number?
thank you very much!! 

12

Installation and License Questions / License error in FIHAIM in ATK2017 cluster

« on: April 30, 2018, 14:50 »

Dear Sir
when I test run program at link https://docs.quantumwise.com/manuals/Types/FHIaimsCalculator/FHIaimsCalculator.html
it shows no matching license as follows:

License Error: (Internal: 455 Feature: ATKFHIaims)

[LOCAL] /home/xxxxxx/.quantumwise/licenses/a-xxxx-qw2017.lic - (Err: 51) Unable to use network license as a local license
[NETWORK] 6200@localhost - (Err: 9) Feature not found
[NETWORK] 6200@localhost - (Err: 9) Feature not found
[NETWORK] 6200@localhost - (Err: 9) Feature not found
[NETWORK] 6200@localhost - (Err: 9) Feature not found

License configuration (environment variables):
---------------------------------------------------------------------------
QUANTUM_LICENSE_PATH = ':/home/xxxxx/.quantumwise/licenses:6200@localhost:6200@localhost:6200@localhost'
---------------------------------------------------------------------------
*** Make sure to include the information above when contacting support ***

For assistance on resolving this matter, there are several options:
  Consult the FAQ             : http://quantumwise.com/support/faq
********
In the morning, I reported this event to my local agency, Annie, a superior  Pitotech corp's employee , she checked and
also confused at this license issue, explained she had issued the complete ATK to us in last march, 2017(purchase).
For this, she kindly pass my information to you, and suggest me to report to you to get quick answer.
Could you please kindly help us check this problem ASAP since I'm going to report in a forum in Hawaii, and need
benchmark  FIHAIM potential with others, and I believe FIHAIM would be a discussion point after my session.

Much appreciate for your assistance
Best, Ethan 

ps. license file can be followed in Annie's mail
thanks again

13

General Questions and Answers / Re: Calculation do not converge due to nodes number setting?

« on: November 7, 2017, 04:22 »

thank you so much, jess

14

General Questions and Answers / Cluster specific issue in 2017 v2?

« on: November 5, 2017, 16:54 »

Excuse me, it's been silent in the past "5" days, and no further constructive indication from support@quantumwise.com,

may I know when/who/how will help take care customer's cluster problem  as promised in the mail?

if not, please gives comment on what our IT do for this cluster specific issue?  after all, we'd put a lot on ATK

thank you so much.

==mail info====
1) I do see from the images you attached that it looks like not all CPU cores are in use, but from this information it is impossible for me to say why.
2) When submitting an ATK job, deciding on which cores to use for the job is entirely a matter of job submission parameters, which is highly cluster dependent; the appropriate job submission method depends entirely on how the cluster is configured. For example, I personally use a cluster with 3 different types of nodes (nodes with 8, 16, and 24 cores on each node). And I also submit jobs that use only 1 type of node, e.g. 3 16-core nodes for a total of 48 cores. Those nodes have the "node property" of "name" xeon16, and that's what I specify upon job submission in order to choose those particular nodes. So, as you see, it's a cluster specific issue.
Perhaps it would be easier if I communicated directly with the customer, e.g. using teamviewer?

15

General Questions and Answers / Re: Calculation do not converge due to nodes number setting?

« on: October 30, 2017, 10:23 »

thanks, Jess, we'll discuss in support@quantumwise.com