Simply Define it as a new atom type than apply to that type +U correction
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Subject: Pw_forum Digest, Vol 96, Issue 25
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Today's Topics:
1. BFGS Relaxation (Kanak Datta)
2. Re: How to calculate orbital coefficient in QE?
(Giuseppe Mattioli)
3. (no subject) (ashkan shekaari)
4. Proper application of LDA+U only on specific orbital of a
particular atom (YousafMasood)
5. Is vdw correction implemented in ph.x of QE 5.2 version? (Yin Li)
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Message: 1
Date: Sat, 25 Jul 2015 19:28:34 +0600
From: Kanak Datta <[email protected]>
Subject: [Pw_forum] BFGS Relaxation
To: [email protected]
Message-ID:
<capgf_qhrwtjpqy7hkeqp8mtojxwrdhtbean+a+rh9wghrnl...@mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear researchers
For BFGS relaxation of bilayer WS2..I have been using the following code...
&CONTROL
calculation = 'relax',
restart_mode = 'from_scratch',
outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit
5.1.2-mpich2\WS2Bilayer\outdir',
prefix = 'WS2Bilayer',
/
&SYSTEM
ibrav = 0,
a = 1.86,
nat = 6,
ntyp = 2,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 0.001,
nspin=2,
ecutwfc = 20,
ecutrho = 160,
nbnd = 30,
starting_magnetization=0.6,
/
&ELECTRONS
conv_thr = 1.0d-5,
mixing_mode = 'plain',
mixing_beta = 0.7,
diagonalization = 'david',
diago_full_acc = .true.
/
&IONS
ion_dynamics = 'bfgs',
pot_extrapolation = 'second_order',
wfc_extrapolation = 'second_order',
upscale = 100,
/
CELL_PARAMETERS
1.5 0.8660254038 0.00000
1.5 -0.8660254038 0.00000
0.0000 0.00000 15.0
ATOMIC_SPECIES
W 183.84 W.pbe-hgh.UPF
S 32.066 S.pbe-hgh.UPF
ATOMIC_POSITIONS (angstrom)
S 0.000000000 0.000000000 5.15
S 0.000000000 0.000000000 2
W 1.818653348 0.000000000 3.575
S 0.000000000 0.000000000 8.6
S 0.000000000 0.000000000 10.175
W 1.818653348 0.000000000 11.75
K_POINTS {automatic}
24 24 1 0 0 0
1. I just wanted to know whether the cutoff values are ok or not.......As I
am from EEE background..I have very little knowledge on these things.....
2. Besides should the van der waals corrections be applied in relaxation
part from the beginning?
Thanks in advance.
Sincerely yours
kanak
BUET
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Message: 2
Date: Sat, 25 Jul 2015 16:10:34 +0200
From: Giuseppe Mattioli <[email protected]>
Subject: Re: [Pw_forum] How to calculate orbital coefficient in QE?
To: PWSCF Forum <[email protected]>
Message-ID:
<20150725161034.horde.nud3mhkwxed1dia0i0ng...@webmail.sic.rm.cnr.it>
Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes
Dear Reza
Please add always your scientific affiliation beside your name to your
posts to this forum.
Regarding your question, a single Kohn-Sham orbital corresponds to
each eigenvalue. If you want to know the projection of the KS orbitals
on the lowdin atomic-centered basis set (i.e., the atomic
contributions to all the KS orbitals) you should post-process your
pw.x calculation by using projwfc.x (see the corresponding manual for
details).
HTH
Giuseppe
Giuseppe Mattioli
ISM-CNR
Italy
Quoting reza vatan <[email protected]>:
> Dear all,
>
> When I run PWSCF for a system, QE just gives me the eigenvalues for each k
> point but not the orbital (or wavefunction) coefficients of those
> eigenvalues. I used the "wf_collect=.true." in my input file (attached
> file) but still no wavefuction coefficient. Does anyone here know how I can
> get the coefficients?
>
> Thanks in advances.
>
> Best,
> Reza.
--
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E-mail: <[email protected]>
------------------------------
Message: 3
Date: Sat, 25 Jul 2015 21:40:07 +0430
From: ashkan shekaari <[email protected]>
Subject: [Pw_forum] (no subject)
To: pw_forum <[email protected]>
Message-ID:
<cagchc0vkuzem6ee8dvihz35wbvggiz9scb1h9cvr0q5kgfb...@mail.gmail.com>
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Dear users
For a cp run, how one can tune parameters such as emass , emass cutoff,
fnosep, fnoseh?
Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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Message: 4
Date: Sun, 26 Jul 2015 02:31:20 +0900
From: YousafMasood <[email protected]>
Subject: [Pw_forum] Proper application of LDA+U only on specific
orbital of a particular atom
To: " QE Forum " <[email protected]>
Message-ID: <[email protected]>
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Message: 5
Date: Sun, 26 Jul 2015 09:00:18 +0100
From: "Yin Li" <[email protected]>
Subject: [Pw_forum] Is vdw correction implemented in ph.x of QE 5.2
version?
To: pw_forum <[email protected]>
Message-ID: <[email protected]>
Content-Type: text/plain; charset="us-ascii"
Dear QE developers,
It is an exciting news that QE 5.2 has been released. I wonder whether in this
new version I can involve vdw-correction in phonon calculation.
Thank you very much in advance!
Best Regards,
Yin
Dr. Yin Li
Research Associate
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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