in vasprun.py
>
> commit 13c96588eab73c0d3f8bc08b4723dec4d94fdb88
> Author: hungpham2017
>
> On Fri, Jul 17, 2020 at 8:55 AM Yue-Wen Fang
> wrote:
>
>> Hello, Rekha
>>
>> It seemed the latest version of 'dev' branch of MCU wasn't properly
>>
>>> Quantum ESPRESSO is supported by MaX (
>>>>>>>> www.max-centre.eu/quantum-espresso)
>>>>>>>> users mailing list users@lists.quantum-espresso.org
>>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>>>>
>>>>>>&
; • b=4.0316 Angstrom
> •c=5.1650 Angstrom
> •β= 89.744 degrees
> And the other two angles, instead of being 90, are 89.947, 88.396.
>
> I appreciate any comments or suggestions.
>
>
>
> Best regards;
>
>
> Mona Asadi Namin
>
> Graduate student
>
>
list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
------------
Yue-Wen FANG, PhD
Tokyo Institute of Technology, Japan
___
Quantum ESPRESSO is supported by MaX (www.max-c
f program PWSCF are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) = 4
> Max angular momentum in pseudopotentials (lmaxx) = 3
>
>
>
> %%%%%%%%%%%%%%
is intended solely for the use of the individual or entity to
>> > whom it is addressed and others authorized to receive it. If you
>> > are not the intended recipient of this email, please inform the
>> > sender immediately and delete it from yo
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> https://lists.quantum-espresso.org/mailman/listinfo/users
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---
@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
--------
Yue-Wen FANG, PhD
Kyoto University, Japan
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Dear all,
After reading through the related source codes, I think I have got the
solution. The unit of N(Ef) in electron phonon calculations is states/Ry.
Thank you very much.
Bests
Yuewen
2018-01-28 19:56 GMT+09:00 Yue-Wen Fang :
> Dear all,
>
> In the example03 of PHonon, the
you very much.
Bests
Yuewen
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Kyoto University, Japan
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Dr. S Kumar, Post doctoral fellow
> Physical Sciences and Engineering Divison,
> IBN Sina Building, KAUST,
> Thuwal, KSA
> *===========*
>
> On Sun, Jul 23, 2017 at 2:51 PM, Yue-Wen Fang
> wrote:
>
>> Dear all,
>>
>> I downlo
Rajesh :
> Dear Fang,
>
> Thank you for your response. Can you give some details how to access it on
> my windows pc from cluster.
>
> On Sun, Jul 23, 2017 at 2:57 PM, Yue-Wen Fang
> wrote:
>
>> Actually you don't need install Cygwin, its package is so larg
ik <
>>>>> matic.poberz...@gmail.com> wrote:
>>>>>
>>>>>>
>>>>>>
>>>>>> > But dont get any xcrysden window.
>>>>>>
>>>>>> I'm not sure it seems everything should be ok. Are you sure you
>>>>>> started
>>>>>> it from the xterminal?
>>>>>> i.e. after typing startx a new terminal should appear, and xcrysden
>>>>>> should work from there.
>>>>>>
>>>>>>
>>>>>> Best Regards,
>>>>>>
>>>>>> Matic
>>>>>> --
>>>>>> Matic Poberznik
>>>>>> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>>>>>>
>>>>>
>>>>>
>>>>
>>>
>>
>
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--
Visiting academic, New York University Shanghai <https://shanghai.nyu.edu/>,
China
Phone: +86-18657193156 <186%205719%203156>
Skype: Yue-Wen FANG
Email: fyue...@gmail.com; yf1...@nyu.edu
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files? Could you give some
comments? Thank you very much.
Best wishes
Yue-Wen Fang
--
Visiting academic, New York University Shanghai <https://shanghai.nyu.edu/>,
China
Phone: +8
MPI*
Bests
Fang
--
----
Yue-Wen FANG, PhD student
East China Normal University <http://english.ecnu.edu.cn/>, China
Japan Fine Ceramics Cent
lore
> India
> PIN 560064
>
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Yue-Wen FANG, PhD student
East China Normal University <http://english.ecnu.edu.cn/>, China
Japan Fine Ceramics Center, Japan
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relax calculations. Is there any method which can be used
to solve this problem?
Many thanks
Fang
--
----
Yue-Wen FANG, PhD student
East China Normal University <http://english.ecnu.edu.cn/
educed. This is going
> to be done sooner or later but it requires a significant effort. In any
> event, the reduction of I/O will lead to an increase of RAM memory
> requirements.
>
> Paolo
>
> On Wed, May 25, 2016 at 3:14 AM, Yue-Wen Fang
> wrote:
>
>> Dear a
ever said
in the mail-list that it only affected the first step in scf calculation
several years ago.
Bests
Fang
--
------------
Yue-Wen FANG, PhD student
East China Normal University <http://englis
t he really need is "./scratch" but not
"/scratch/".
Hence, Korichi, please check both of these in your case.
2016-05-23 10:59 GMT+09:00 stefano de gironcoli :
> outdir is fine
> there isn't such a thing as tmp_dir tho.
> stefano
>
>
>
> On 23/05/
5010):
> reading namelist control
>
>
>
>
>
> Please may someone shed some light on to why this is the case, and if there
> is anything wrong with my input. ?
>
>
>
0
>
>
> It clearly shows that ecutrho = 4*ecutwfc. The job crashes when run on 128
> processors; however when run on 16 processors (just for testing), the
> output does not crash (but terminates due to maximum allocated time being
> reached). In the heading of the 16-processor job output, I observe that the
> pseudopotential for Arsenic (As) is missing. I guess the problem might be
> with this particular pseudopotential, but I cannot spot it within the UPF
> file. The PAW pseudopotentials I use all come from pslibrary v. 1.0.0, and
> are all generated using the same QE on Stampede. The headings of the
> pseudopotentials are attached here (the whole files are too big). Please
> let me know what you think the problem might be. Thank you very much!
>
> --
> Jingyang 'Mark' Wang
> School of Applied and Engineering Physics
> Cornell University
>
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East China Normal University <http://english.ecnu.edu.cn/>, China
Japan Fine Ceramics Center, Japan
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?
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Yue-Wen FANG, PhD student
East China Normal University <http://english.ecnu.edu.cn/>, China
Japan Fine Ceramics Center, Japan
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*Department of Physics and Astronomy, University of Nebraska-Lincoln*
>
> *Lincoln, NE **68588-0299*
>
> *Email: dingfu.s...@gmail.com *
>
> 2016-04-22 4:43 GMT-05:00 Yue-Wen Fang :
>
>> Dear all,
>>
>> I calculated a MgO slab model with two* symmetrical* interface using
Mg.pbe-nsp-bpaw.UPF
O 15.999400 O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
Mg 0.00 0.00 0.370955
Mg 0.50 0.50 0.50
Mg 0.00 0.00 0.629045
O 0.50 0.50 0.370955
O 0.00 0.00 0.50
O 0.50 0.50 0.629045
K_POINTS {Automatic}
11 11 2 0 0 0
CELL_PARAM
--
Yue-Wen FANG, PhD student
East China Normal University <http://english.ecnu.edu.cn/>, China
Japan Fine Ceramics Center, Japan
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s symbol atm(nt)=Al with valence
> zv(nt)=3 because the pseudo you use to represent that atom (Al) is built
> using three electrons in the valence
>
> Giovanni
>
>
>
> On 22 Mar 2016, at 03:50, Yue-Wen Fang wrote:
>
> Dear Prof. Giovanni,
>
> Thanks for your
1
L7: 3 0.00.02.8284271251
L8: 4 0.50.52.1213203441
Bests
Fang
2016-03-15 18:42 GMT+08:00 Giovanni Cantele :
> see PP/src/write_io_header.f90
>
> Giovanni
>
> On 15 Mar 2016, at 09:05, Yue-Wen Fang wrote:
&g
ke FFT grid and coordinates, but I'm
not sure for each number shown above. I appreciate experienced users'
giving a hand. Many thanks.
Bests
Fang
--
--------
Yue-Wen FANG, PhD candidate
Eas
>> &SYSTEM
>>>>> ibrav = 8,
>>>>> celldm(1) = 19.749526
>>>>> celldm(2) = 0.582432,
>>>>> celldm(3) = 0.454693,
>>>>> nat = 28,
>>>>> ntyp = 4,
>>>>> ecutwfc = 80.D0,
>>>>>
ou!
Bests
Fang
--
------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of Education
<http://clpm.ecnu.edu.cn/>
East China Normal University <ht
onstants from file BaFe2As2_20K.dyn36
> nqs= 1
> q= -0.5000 -0.49640224 -0.21529822
>
> q-space grid ok, #points = 64
>
> fft-check success (sum of imaginary terms < 10^-12)
>
> Q2R : 0.09s CPU 0.09s WALL
>
>
> This run was terminated on: 19:14: 5 13Aug2
AKE A BACKUP of your ".save" folder (if you are using the
> wf_collect=.true.) because the NSCF messes up with the restart.
>
>
> I hope you find at least part of these insights useful.
>
> Best regards,
>
> Filipe
>
>
>
>
>
>
> On Sun, Sep 6
?
Thank you in advance!
Bests
Fang
--
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of Education
<http://clpm.ecnu.edu.cn/>
East China Normal Univ
fyw/pwscf/espresso-5.0.2/PW/src'
> > make[1]: *** [pw] Error 2
> > make[1]: Leaving directory `/vol-th/home/fyw/pwscf/espresso-5.0.2/PW'
> > make: *** [pw] Error 2
> >
> > It seems to be a pseudo link though this file ind
written in make.sys.
> HTH
>
> Giuseppe
>
> On Monday 09 December 2013 09:58:40 Yue-Wen Fang wrote:
> > Dear QE users,
> >
> > In recent days, I'have compiled QE 5.0.2 for many times using different
> > ways in several computing centers. Surprisingly, all
may be ignored
by me during configure steps. I hope experienced experts here can help me
to curb this problem.
Thank you in advance!
Regards?
--
--------
Yue-Wen FANG, PhD candidate
Key Laboratory
pping) , after getting a mixed PP's with
virtual.x, the atomic weight of oxygen in ATOMIC_SPECIES tag is hard to
determine if I intend to do phonon calculations.
Regards!
2013/11/19 Paolo Giannozzi
> On Tue, 2013-11-19 at 08:52 +0800, Yue-Wen Fang wrote:
>
> > In quantum espresso, what
Dear Prof. Paolo,
Thank you for boosting my thoughts in VCA implemented in Quantum Espresso.
I'll conduct some tests of calculation.
Best regards!
Yue-Wen FANG
2013/11/19 Paolo Giannozzi
> On Tue, 2013-11-19 at 23:16 +0800, Yue-Wen Fang wrote:
>
> > I still don't how to
gt; * halimazaari at gmail.com *
>
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--
------------
Yue-Wen FANG, PhD candida
-11-18 at 19:03 +0800, Yue-Wen Fang wrote:
>
> > Additionally, when using mixed PPs generated by virtual.x,
> > how to determine the atomic weight?
>
> atomic weights are used only for molecular dynamics
> and phonon calculations. Unless you want to perform
> such calcul
(14.0067*0.9+15.9994*0.1)?
Any suggestion is appreciated. Thank you!
--
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<h
list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
--------
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Key Laboratory of Polar Materials and Devices, Ministry of
Educati
lt;https://docs.google.com/file/d/0Bw0YC_vb-zl4RV9rSXZqRHNYc00/edit?usp=drive_web>
--
------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Edu
w_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
--------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://
separation in these two models.
Any suggestion is appreciated.
Best regards!
--
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<h
d the density of state in scf and dos
calculation, former states insulator and latter is a metal phase. so
ridiculous.
--
----
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and De
hich parameters can
> be changed ?
>
>
>
>
> ?? <http://shouji.163.com>
>
>
>
>
>
> ?? <http://shouji.163.com>
>
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%%
>
> Running the same kind of calculation with quantum_espresso-4.3 I have not
> experienced this error.
>
> Sincerely Yours
>
> Daniel Cesar
>
>
> Daniel Cesar, Post Doctoral Researcher*,
> *Dept of Phys
relaxation manners is welcome
thank you very much!
--
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East
Dear Paulatto,
i have not found the *configuration* tag after &INPUTP namelist, and
the *config
*after &INPUT namelist is
A string with the electronic configuration.
regards!
2013/4/7 Lorenzo Paulatto
> On 04/07/2013 06:57 AM, Yue-Wen Fang wrote:
>
> During pp's gen
nd 4p semicore state should included in valance state. If i
set the electron config like [Ar]3d10 4s2 4p6 5s2, this pp would be very
hard and poor transferability because the 3d state is much deeper than 4s
and 4p state.
Then how to set this kind of electronic configuration?
Thanks you!
Yue-Wen
!
--
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
Phone: +86-18321726131
I will per
Dear Paulatto,
i truly appreciate your help in responding to my question which had been
puzzling me in the past few days.
Thanks!
Best regards?
Y. -W. FANG
2013/4/2 Lorenzo Paulatto
> On 04/02/2013 01:50 AM, Yue-Wen Fang wrote:
> > Dear all,
> >
> > starting_magnetiza
!
--
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
p://pwscf.org/mailman/listinfo/pw_forum
>
--
------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
Phone: +86-18321726131
I
Dear Paolo,
Thank you for your help!
Yue-Wen FNAG
2013/3/16 Paolo Giannozzi
> On Fri, 2013-03-15 at 20:14 +0800, Yue-Wen Fang wrote:
>
> > What's the definition of rho0 in pp's generation using ld1.x?
> > Input File Description of ld1.x tells us that rho0 is the c
Hi, Yun
SISSA has not implemented these codes in official version of pwscf.
Regards
Yue-Wen FANG
2013/3/8 Yun Wang
> Dear all,
>
> Does anyone know whether rVV10 method (PHYSICAL REVIEW B 87, 041108(R)
> (2013)) is available in the latest version? And which kind
Thank you!
--
------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu
; where \sum is done over all the phi that are in the pseudopotential
> generation configuration, and occ is it's occupation
>
> On 12 March 2013 14:46, Yue-Wen Fang wrote:
>
>> Dear Dr. Lorenzo Paulatto
>> Thank you! In the tutorial* INPUT_LD1.html*, it says that
&
give a value to rcore, the default value is
related to rho_valance, but i have not found the meaning of rho_valence,
can you explain it for me?
Thanks!
2013/3/12 Lorenzo Paulatto
> On 12 March 2013 13:14, Yue-Wen Fang wrote:
> > I really don not know how to understand "push sli
don not know how to understand "*push slightly outwards*"?
In addition, *why* to try rcore=2.0 but not other values?
Best regards!
--
------------
Yue-Wen FANG, PhD candidate
Key Laborator
c
> 12 12 8 0 0 0
>
> Thank you very much for your attention.
>
> Regards,
> Angga
>
> Angga Dito Fauzi
> Undergraduate Student
> Department of Physics, Faculty of Mathematics and Natural Sciences
> Universitas Indonesia, Depok 16424, Indonesia
> Phone: +6
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>>
>
>
>
> --
> Best Regards.
> Peng
>
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g pseudization
Best Regards!
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------------
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University <http://www.ecnu.edu.cn/english/>
Phone: +86-18321726131
I will persist until I succeed!
--
.x is the tool to
compute debye temperature, i thought lambda.x also could do this job!
However, from your reply, i suppose the right way is to use debye.x not
lambada.x. Right?
Best!
Yue-Wen FANG
2012/12/7 Sanjeev Gupta
> Please do not mail again -again.
> 1. with PWSCF package, find
formula) *are they depend on?
Any comments and suggestions are welcome?
Thank you!
--
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<h
formula) *are they depend on?
Any comments and suggestions are welcome?
Thank you!
--
Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<h
Dear Ivan,
Thank you! Hope GPU tech can make the computing world more beautiful!
Best!
Yue-Wen
ECNU, China
2012/11/27 Ivan Girotto
> Dear Yue-Wen,
>
> On 27/11/2012 13:38, Yue-Wen Fang wrote:
> > Does it supply us a prominent acceleration in pw.x, ph.x and so on?
> As Fi
Dear sir,
I've never used GPU to accelerate my calculation. Does it supply us a
prominent acceleration in pw.x, ph.x and so on?
Best!
Yue-Wen Fang
East China Normal University, Shanghai, China
2012/11/27 Filippo Spiga
> Dear Li,
>
> part of ph.x can exploit some acceleration t
the initial crystal from a cif
> file. Is there a way to convert from cif to the pwscf format?
>
> Thanks
>
> Ben
>
>
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understood how to use pp.x.
> If you take the difference between SRO-up.rho and SROup-doping.rho
> obtained with the inputs here below you will get zero, because they will
> contain the same charge density. You see why?
>
> GS
>
>
> Il giorno 19/set/2012, alle ore 10.15, Yue
The input files are listed here. In fact, there is no difference.
2012/9/19 Yue-Wen Fang
>
> &inputpp
> prefix = 'SRO'
> outdir = './'
> filplot = 'SROcharge'
> plot_num= 0
> spin_component=1
> /
> &plot
> nfile = 1
> fi
supplying to pp.x to make the plot ( filepp(1) and filepp(2) ), not
> the xsf files.
> Those lines contain information about the fft grid and are read by pp.x to
> check consistency between the grids in the two files.
>
> GS
>
> Il giorno 18/set/2012, alle ore 17.09, Yue-Wen Fa
sleep.
Thank you for your help.
Best wishes!
Yuewen Fang
2012/9/18 Gabriele Sclauzero
> Could you please provide the header of the two density files?
>
> Thanks,
>
> GS
>
>
> Il giorno 18/set/2012, alle ore 15.32, Yue-Wen Fang ha scritto:
>
> The cells are same si
wishes!
2012/9/18 Gabriele Sclauzero
>
> Il giorno 18/set/2012, alle ore 14.55, Yue-Wen Fang ha scritto:
>
> Dear all,
> It happened a problem to me when calculating the charge density
> difference.
> *My input*:
> &inputpp
> /
> &plot
> nfile = 2
>
) net_send: could not write to fd=5, errno = 32
rm_l_3_22778: (0.058594) net_send: could not write to fd=5, errno = 32
p0_22690: (4.222656) net_send: could not write to fd=4, errno = 32
p1_22695: (4.144531) net_send: could not write to fd=5, errno = 32
p3_22753: (4.062500) net_send: could not wr
would use this version to avoid further problems...
>
>
>
>
> 2012/9/17 Yue-Wen Fang
>
>> Dear Pablo,
>>
>> I think you'e better use the latest version.
>>
>>
>> 2012/9/17 Pablo Garc?a Risue?o
>>
>>> Dear Fang. I also tried wi
wrote some years ago,
> so we agreed I would use this version to avoid further problems...
>
>
>
>
> 2012/9/17 Yue-Wen Fang
>
>> Dear Pablo,
>>
>> I think you'e better use the latest version.
>>
>>
>> 2012/9/17 Pablo Garc?a Risue?o
>&g
0.750 ), wk = 1.500
> k( 2) = ( 0.250 0.250 0.250 ), wk = 0.500
>
> G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 16, 16, 16)
> nbndx =16 nbnd = 4 natomwfc = 8 npwx = 186
> nelec =
00 0.3125000 0.8125000 6.00
>0.1875000 0.4375000 0.4375000 3.00
>0.1875000 0.4375000 0.5625000 6.00
>0.1875000 0.4375000 0.6875000 6.00
>0.1875000 0.4375000 0.8125000 6.00
>0.1875000 0.5625000 0.5625000 3.00
>0.1875000 0.5625000 0.6875000
25000 6.00
>0.1875000 0.5625000 0.5625000 3.00
>0.1875000 0.5625000 0.6875000 6.00
>0.1875000 0.6875000 0.6875000 3.00
>0.3125000 0.3125000 0.3125000 1.00
>0.3125000 0.3125000 0.4375000 3.00
>0.3125000 0.3125000 0.5625000 3.00
>
Dear Lorenzo, Paolo and Adetunji,
I have downloaded it and got many pp generation codes. Thank you for your
help. It will help me generate more pp.
Thank you!
Best Regards!
Yuewen Fang
2012/9/17 Lorenzo Paulatto
> On 17 September 2012 10:09, Yue-Wen Fang wrote:
>
>> Dear Adetu
r Physik, Humboldt Universit?t, Newtonstrasse 15 (Claudia-Draxl
> Group), 12489 Berlin, Germany
>
> Tel. +49 030 20937904
>
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>
Dear* *Paolo,
In fact, I want to find the input data of generating PP, but I haven't
found them in the website. Can you give me the link?
Best Regards!
2012/9/17 Paolo Giannozzi
> On Mon, 2012-09-17 at 16:09 +0800, Yue-Wen Fang wrote:
>
> > I opened your website link, but
gt;
> Assistant Professor
>
> Department of Physics
>
> King Khalid University
>
> Abha, Saudi Arabia
>
>
>
> Contact: +966 (0) 556776986 (M)
>
>
> __________
--
> Adetunji Bamidele Ibrahim(PhD Student)
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
>
> -----------
>
> ---
Dear all?
I heard that we can *download* pseudopotential and* share* my
pseudopotential with others in *PSlibrary*, but I cannot find the steps to
do this work at PSlibrary website: http://qe-forge.org/projects/*pslibrary*
Does someone know?
Best Regards!
--
Yue-Wen Fang
ads also
> the .rap file and produces several files that you can plot with
> a graphical program.
>
> Andrea
>
>
> On Tue, 2012-09-04 at 20:12 +0800, Yue-Wen Fang wrote:
> > I have use this way you said before, but just got two files
> > name bands-down-l
Corso
> You can try the flag lsym=.true. as input of bands.x and plot all the
> files that are produced by plotband.x.
>
> HTH,
>
> Andrea
>
> On Tue, 2012-09-04 at 18:04 +0800, Yue-Wen Fang wrote:
> > Dear all,
> >
> >
> > I plotted a bands diagra
Xmgrace*, but all failed. The problem still emerged.
How to fix this program and curb the problem?
Best Regards!
--
Yue-Wen Fang
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Saeedeh Ravandi
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a PBE type Norm-conserving Troullier Martins
> > pseudopotential pseudopotential for Sodium.
> > Thanks
> > Ananya
> >
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0.0 0.5 should i modify these
positions or replace the O positions in some way?
O0.0 0.5 0.5
O0.5 0.5 0.0
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ion using the vca. SB
>
> On Aug 6, 2012, at 5:32 PM, Axel Kohlmeyer wrote:
>
> On Mon, Aug 6, 2012 at 5:19 PM, Yue-Wen Fang
> wrote:
>
>
> Thank you, sir, but it seems that you ignore some questions shown below in
>
> our emails. Have you seen these paragraphs before
Thank you, sir, but it seems that you ignore some questions shown below in
our emails. Have you seen these paragraphs before?
Regards!
three comments:
> 1: it makes *very* little sense to create a virtual Ti-O pseudopotential
>
Dr. Axel, I want to create a virtual F-O pp in fact, Ti-O was propose
Dear Sir, I mean that can we create norm-conserving pp using ld1.x?
> > Dear Dr. Axel,
> >
> >You said ld1.x cannot generate van-style ultrasoft pseudopotential,
> but
> > can ld1.x generate van-style norm-conserving pseudopotential? I think
> ld1.x
> > can't make it.
>
> i don't understand
Dear Dr. Axel,
You said ld1.x cannot generate van-style* ultrasoft* pseudopotential,
but can ld1.x generate van-style *norm-conserving* pseudopotential? I think
ld1.x can't make it.
Regards!
Yuewen
2012/8/6 Yue-Wen Fang
>
> three comments:
>> 1: it makes *very* little
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