This Materials Square Customer Agreement (this “Agreement”) contains the terms and conditions that govern your access to and use of the “Materials Square” Service Offerings (as defined below) and is an agreement between Virtual Lab, Inc. (“Virtual Lab,” “we,” “us,” or “our”) and you or the entity you represent (“you” or "your"). This Agreement takes effect when you click an “Sign In” button or, if earlier, when you use any of the Service Offerings (the “Effective Date”). You represent to us that you are lawfully able to enter into contracts (e.g., you are not a minor). If you are entering into this Agreement for an entity, such as the company you work for, you represent to us that you have legal authority to bind that entity.
1.1 Generally.You may access and use the Service Offerings in accordance with this Agreement. Service Terms apply to certain Service Offerings. You will comply with the terms of this Agreement and all laws, rules and regulations applicable to your use of the Service Offerings.
1.2 Your Account.To access the Services, you must have an “Materials Square” account associated with a valid email address and a valid form of payment. Unless explicitly permitted by the Service Terms, you will only create one account per email address.
1.3 Third-Party Content.Third-Party Content may be used by you at your election. Third-Party Content is governed by this Agreement and, if applicable, separate terms and conditions accompanying such Third-Party Content, which terms and conditions may include separate fees and charges.
2.1 To the Service Offerings. We may change or discontinue any or all of the Service Offerings or change or remove functionality of any or all of the Service Offerings from time to time. We will notify you of any material change to or discontinuation of the Service Offerings.
3.1 Security. Without limiting Section 10 or your obligations under Section 4.2, we will implement reasonable and appropriate measures designed to help you secure Your Content against accidental or unlawful loss, access or disclosure.
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6.1 Generally. We may suspend your or any End User’s right to access or use any portion or all of the Service Offerings immediately upon notice to you if we determine:
(a) your or an End User’s use of the Service Offerings (i) poses a security risk to the Service Offerings or any third party, (ii) could adversely impact our systems, the Service Offerings or the systems or Content of any other “Materials Square” customer, (iii) could subject us, our affiliates, or any third party to liability, or (iv) could be fraudulent;
(b) you are, or any End User is, in breach of this Agreement;
(c) you are in breach of your payment obligations under Section 5; or
(d) you have ceased to operate in the ordinary course, made an assignment for the benefit of creditors or similar disposition of your assets, or become the subject of any bankruptcy, reorganization, liquidation, dissolution or similar proceeding.
6.2 Effect of Suspension. If we suspend your right to access or use any portion or all of the Service Offerings. You remain responsible for all fees and charges you incur during the period of suspension.
7.1 Term. The term of this Agreement will commence on the Effective Date and will remain in effect until terminated under this Section 7. Any notice of termination of this Agreement by either party to the other must include a Termination Date that complies with the notice periods in Section 7.2.
(a) Termination for Convenience. You may terminate this Agreement for any reason by providing us notice and closing your account for all Services for which we provide an account closing mechanism. We may terminate this Agreement for any reason by providing you at least 15 days’ advance notice.
(b) Termination for Cause.
(i) By Either Party. Either party may terminate this Agreement for cause if the other party is in material breach of this Agreement and the material breach remains uncured for a period of 15 days from receipt of notice by the other party. No later than the Termination Date, you will close your account.
(ii) By Us. We may also terminate this Agreement immediately upon notice to you (A) for cause if we have the right to suspend under Section 6, (B) if our relationship with a third-party partner who provides software or other technology we use to provide the Service Offerings expires, terminates or requires us to change the way we provide the software or other technology as part of the Services, or (C) in order to comply with the law or requests of governmental entities.
7.3 Effect of Termination.
(a) Generally. Upon the Termination Date:
(i) except as provided in Section 7.3(b), all your rights under this Agreement immediately terminate;
(ii) you remain responsible for all fees and charges you have incurred through the Termination Date and are responsible for any fees and charges you incur during the post-termination period described in Section 7.3(b);
(iii) you will immediately return or, if instructed by us, destroy all “Materials Square” Content in your possession; and
(iv) Sections 4.1, 5, 7.3, 8 (except the license granted to you in Section 8.4), 9, 10, 11, 13 and 14 will continue to apply in accordance with their terms.
(b) Post-Termination. Unless we terminate your use of the Service Offerings pursuant to Section 7.2(b), during the 15 days following the Termination Date:
(i) we will not take action to remove from the “Materials Square” systems any of Your Content as a result of the termination; and
(ii) we will allow you to retrieve Your Content from the Services only if you have paid all amounts due under this Agreement.
For any use of the Services after the Termination Date, the terms of this Agreement will apply and you will pay the applicable fees at the rates under Section 5.
8.1 Your Content. Except as provided in this Section 8, we obtain no rights under this Agreement from you (or your licensors) to Your Content. You consent to our use of Your Content to provide the Service Offerings to you and any End Users.
8.2 Your Submissions. Your Submissions will be governed by the terms of the Apache License, Version 2.0, unless you request and we consent in writing to another license supported by us.
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8.4 Service Offerings License. We or our licensors own all right, title, and interest in and to the Service Offerings, and all related technology and intellectual property rights. Subject to the terms of this Agreement, we grant you a limited, revocable, non-exclusive, non-sublicensable, non-transferrable license to do the following: (a) access and use the Services solely in accordance with this Agreement; and (b) copy and use the “Materials Square” Content solely in connection with your permitted use of the Services. Except as provided in this Section 8.4, you obtain no rights under this Agreement from us, our affiliates or our licensors to the Service Offerings, including any related intellectual property rights. Some “Materials Square” Content and Third-Party Content may be provided to you under a separate license, such as the Apache License, Version 2.0, or other open source license. In the event of a conflict between this Agreement and any separate license, the separate license will prevail with respect to the “Materials Square” Content or Third-Party Content that is the subject of such separate license.
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9.1 General.You will defend, indemnify, and hold harmless us, our affiliates and licensors, and each of their respective employees, officers, directors, and representatives from and against any Losses arising out of or relating to any third-party claim concerning: (a) your or any End Users’ use of the Service Offerings (including any activities under your “Materials Square” account and use by your employees and personnel); (b) breach of this Agreement or violation of applicable law by you, End Users, Your Content or Your Submissions; (c) Your Content or Your Submissions or the combination of Your Content or Your Submissions with other applications, content or processes, including any claim involving alleged infringement or misappropriation of third-party rights by Your Content or Your Submissions, or by the use, development, design, production, advertising or marketing of Your Content or Your Submissions; or (d) a dispute between you and any End User. You will reimburse us for reasonable attorneys’ fees, as well as our employees’ and contractors’ time and materials spent responding to any third party subpoena or other compulsory legal order or process associated with third party claims described in (a) through (d) above at our then-current hourly rates.
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We may modify this Agreement (including any Policies) at any time by posting a revised version on the “Materials Square” Site or by otherwise notifying you in accordance with Section 13.10; provided. By continuing to use the Service Offerings after the effective date of any modifications to this Agreement, you agree to be bound by the modified terms. It is your responsibility to check the “Materials Square” Site regularly for modifications to this Agreement. We last modified this Agreement on the date listed at the end of this Agreement.
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13.2 Entire Agreement.This Agreement incorporates the Policies by reference and is the entire agreement between you and us regarding the subject matter of this Agreement. This Agreement supersedes all prior or contemporaneous representations, understandings, agreements, or communications between you and us, whether written or verbal, regarding the subject matter of this. We will not be bound by, and specifically object to, any term, condition or other provision that is different from or in addition to the provisions of this Agreement (whether or not it would materially alter this Agreement) including for example, any term, condition or other provision (a) submitted by you in any order, receipt, acceptance, confirmation, correspondence or other document, (b) related to any online registration, response to any Request for Bid, Request for Proposal, Request for Information, or other questionnaire, or (c) related to any invoicing process that you submit or require us to complete. If the terms of this document are inconsistent with the terms contained in any Policy, the terms contained in this document will control, except that the Service Terms will control over this document.
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13.6 Trade Compliance.In connection with this Agreement, each party will comply with all applicable import, re-import, sanctions, anti-boycott, export, and re-export control laws and regulations, including all such laws and regulations that apply to a company of Rebulic of Korea.
13.7 Independent Contractors; Non-Exclusive Rights. We and you are independent contractors, and this Agreement will not be construed to create a partnership, joint venture, agency, or employment relationship. Neither party, nor any of their respective affiliates, is an agent of the other for any purpose or has the authority to bind the other. Both parties reserve the right (a) to develop or have developed for it products, services, concepts, systems, or techniques that are similar to or compete with the products, services, concepts, systems, or techniques developed or contemplated by the other party, and (b) to assist third party developers or systems integrators who may offer products or services which compete with the other party’s products or services.
13.8 Language.All communications and notices made or given pursuant to this Agreement must be in the English language. If we provide a translation of the English language version of this Agreement, the English language version of the Agreement will control if there is any conflict.
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(a) To You. We may provide any notice to you under this Agreement by: (i) posting a notice on the “Materials Square” Site; or (ii) sending a message to the email address then associated with your account. Notices we provide by posting on the “Materials Square” Site will be effective upon posting and notices we provide by email will be effective when we send the email. It is your responsibility to keep your email address current. You will be deemed to have received any email sent to the email address then associated with your account when we send the email, whether or not you actually receive the email.
(b) To Us. To give us notice under this Agreement, you must contact Virtual Lab as follows: (i) by telephone to +82-2-3293-0204 ; or (ii) by personal delivery, overnight courier or registered or certified mail to Virtual Lap, Inc., (02792) 961c H-1, Hwarang-ro 14-gil, Seongbuk-gu, Seoul, Rebulic of Korea. We may update the telephone number or address for notices to us by posting a notice on the “Materials Square” Site. Notices provided by personal delivery will be effective immediately. Notices provided by facsimile transmission or overnight courier will be effective one business day after they are sent. Notices provided registered or certified mail will be effective three business days after they are sent.
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13.12 Government of Republic of Korea Rights. The Service Offerings are provided to the Government of Republic of Korea as “commercial items,” “commercial computer software,” “commercial computer software documentation,” and “technical data” with the same rights and restrictions generally applicable to the Service Offerings. If you are using the Service Offerings on behalf of the Government of Republic of Korea and these terms fail to meet the needs of the Government of Republic of Korea or are inconsistent in any respect with the law of Republic of Korea, you will immediately discontinue your use of the Service Offerings.
13.13 No Waivers. The failure by us to enforce any provision of this Agreement will not constitute a present or future waiver of such provision nor limit our right to enforce such provision at a later time. All waivers by us must be in writing to be effective.
13.14 Severability. If any portion of this Agreement is held to be invalid or unenforceable, the remaining portions of this Agreement will remain in full force and effect. Any invalid or unenforceable portions will be interpreted to effect and intent of the original portion. If such construction is not possible, the invalid or unenforceable portion will be severed from this Agreement but the rest of the Agreement will remain in full force and effect.
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“API” means an application program interface.
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“Materials Square Content”means Content we or any of our affiliates make available in connection with the Services or on the “Materials Square” Site to allow access to and use of the Services, including APIs; WSDLs; Documentation; sample code; software libraries; command line tools; proofs of concept; templates; and other related technology (including any of the foregoing that are provided by our personnel). “Materials Square” Content does not include the Services or Third-Party Content.
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“Content” means software (including machine images), data, text, audio, video or images.
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“Service” means each of the services made available by us or our affiliates, including those web services described in the Service Terms. Services do not include Third-Party Content.
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“Suggestions”means all suggested improvements to the Service Offerings that you provide to us.
“Term” means the term of this Agreement described in Section 7.1.
“Termination Date” means the effective date of termination provided in accordance with Section 7, in a notice from one party to the other.
“Third-Party Content” means Content made available to you by any third party on the “Materials Square” Site or in conjunction with the Services.
“Your Content” means Content that you or any End User transfers to us for processing, storage or hosting by the Services in connection with your “Materials Square” account and any computational results that you or any End User derive from the foregoing through their use of the Services.
“Your Submissions” means Content that you post or otherwise submit to developer forums, sample code repositories, public data repositories, or similar community-focused areas of the “Materials Square” Site, or any other part of the “Materials Square” Site that allows third parties to make available software, products or data.
Enforced May 8, 2017
I want to optimize parameters (unit cell, ecutwfc, kpoints) of molecular nitrogen. I would like to know if I need to use spin polarization. In the case it is necessary, what is the difference using tot_magnetization and starting magnetization. Do I need to do after this procedure a geometrical relaxation? When to use relax and vc-relax.
I appreciate any help.
I copy the input script here:
for i in 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0 2.2 2.4 2.6 2.8 3.0 3.2 3.4 3.6 3.8 4.0 4.2 4.4 4.6 4.8 5.0 5.2 5.4 5.6 5.8 6.0 6.4 6.8 7.2 7.6 8.0
cat >n-$i.in << !
! calculation = 'relax' ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = './',
prefix = 'n' ,
tprnfor = .TRUE.
tstress = .TRUE.
verbosity = 'high'
nstep = 200
etot_conv_thr = 1.d-4
forc_conv_thr = 1.d-3
ibrav = 4,
celldm(1) = 20,
celldm(3) = 2.5,
nat = 2,
ntyp = 2,
ecutwfc = 60.0,
ecutrho = 240.0,
nspin = 2,
starting_magnetization(1) = -0.3 ,
starting_magnetization(2) = 0.3 ,
electron_maxstep = 400,
conv_thr = 1.0d-6
mixing_mode = 'local-TF'
mixing_beta = 0.3
diagonalization = 'cg'
startingwfc = 'atomic+random'
trust_radius_max = 0.1D0
ion_dynamics = 'bfgs'
ion_positions = 'default'
pot_extrapolation = 'atomic'
wfc_extrapolation = 'none'
N1 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF
N2 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF
N1 0.00 0.00 0.00 0 0 0
N2 0.00 0.00 $i
6 6 6 0 0 0
echo "a=$i" ;
It is better to use the spin-polarization calculation when calculating a single atom (having a single electron). But for the molecule, it is not mandatory because the nspin=2 makes the calculation amount double. I recommend comparing the results with/without spin-polarization to find the more appropriate results.
And the 'starting_magnetization' is the starting value. The magnetization value will converge during the self-consistency steps. The 'tot_magnetization' determines the magnetization value of the total system. The magnetization value of each component will converge according to this value.
For further information, please read the following link.
Could you give me detail for the last question? The relax and vc-relax perform the geometry optimization.
Thank you for your response. What I want to ask in the last question is, what are the criteria to use relax or vc-relax? As far as I know, in relax the parameters are fixed, and in vc-relax parameters and atomic positions can be varied.
I still have doubts with the use of tot_magnetization and starting magnetization. Let's suppose I have an isolated atom of Ga, it has 2 electrons in 4s and 1 electron in 4p subshell, what is the best way to perform a spin-polarization calculation? What about for a nitrogen isolated atom? It has 2 electrons in 2s and 3 electrons in 2p subshell.
Last question! I want to do a SCF calculation for thallium (Tl) it has a hexagonal structure (SG=194). I have used around 8 different pseudopotentials (from quantum espresso) and all the time I got the same result, the lattice parameter does not converge in minimum energy, I got just a straight line.