[Pw_forum] Proper application of LDA+U only on specific orbital of a particular atom
Tiana Davide
davide.tiana at epfl.ch
Sun Jul 26 16:37:58 CEST 2015
Simply Define it as a new atom type than apply to that type +U correction
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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 <kanakeee08 at gmail.com>
Subject: [Pw_forum] BFGS Relaxation
To: pw_forum at pwscf.org
Message-ID:
<CAPGf_QHRWTjpqy7hkeQP8MTOJxwRDhtbeAn+a+RH9WGHrnL3xg at mail.gmail.com>
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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 <giuseppe.mattioli at ism.cnr.it>
Subject: Re: [Pw_forum] How to calculate orbital coefficient in QE?
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<20150725161034.Horde.NuD3mhkwxeD1Dia0I0nGaw1 at webmail.sic.rm.cnr.it>
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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 <rezavatan64 at gmail.com>:
> 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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------------------------------
Message: 3
Date: Sat, 25 Jul 2015 21:40:07 +0430
From: ashkan shekaari <shekaari at gmail.com>
Subject: [Pw_forum] (no subject)
To: pw_forum <pw_forum at pwscf.org>
Message-ID:
<CAGchC0vkuZEm6Ee8DVihZ35WbvgGiZ9ScB1h9cvR0Q5kgfB88A at 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 <masyousaf1 at unist.ac.kr>
Subject: [Pw_forum] Proper application of LDA+U only on specific
orbital of a particular atom
To: " QE Forum " <pw_forum at pwscf.org>
Message-ID: <1437845480426.77115.unist at unist.ac.kr>
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Message: 5
Date: Sun, 26 Jul 2015 09:00:18 +0100
From: "Yin Li" <liyincumt at gmail.com>
Subject: [Pw_forum] Is vdw correction implemented in ph.x of QE 5.2
version?
To: pw_forum <pw_forum at pwscf.org>
Message-ID: <201507260900180496327 at gmail.com>
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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