[Pw_forum] Pw_forum Digest, Vol 97, Issue 9
Kanak Datta
kanakeee08 at gmail.com
Sun Aug 9 21:45:00 CEST 2015
Thanks for the reply.
However, I think the ques is slightly misunderstood. Here the system is
considered metallic by the program. But, monolayer MoS2 is a semiconducting
system. isn't it?
Regards
Kanak
On Sun, Aug 9, 2015 at 4:00 PM, <pw_forum-request at pwscf.org> wrote:
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> Today's Topics:
>
> 1. Re: keep getting negative frequencies in phonon calculation
> (Khalid Ibne Masood Khalid)
> 2. Re: error: tcp_peer_recv_connect_ack (David Foster)
> 3. charge density (Raj kamal)
> 4. Cp (ashkan shekaari)
> 5. Dielectric constant of Monolyer MoS2 in .ph (Kanak Datta)
> 6. Re: Dielectric constant of Monolyer MoS2 in .ph
> (Bahad?r salmankurt)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 8 Aug 2015 20:14:22 +0600
> From: Khalid Ibne Masood Khalid <kimu206 at gmail.com>
> Subject: Re: [Pw_forum] keep getting negative frequencies in phonon
> calculation
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CALoavpbX7QuxRW07bGVEfWvsWK0TjiT+Ycj6-ySd_r0PVgFx1g at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Sir,
> Thank you very much for your kind help.
>
>
> Khalid Ibne Masood
> M.Sc student
> BUET
>
>
> On Sat, Aug 8, 2015 at 2:04 PM, David Foster <davidfoster751 at yahoo.com>
> wrote:
>
> > I have encountered such a problem for my studies. Taking care of
> following
> > points may help you:
> >
> > 1- see the stress and pressure for your crystal. its force should be very
> > low.
> > 2- use large cutoff for wfn and rho, even much larger than the converged
> > values against energy/atom
> > or force/atom (1mRy/atom).
> > 3- use very dense k-point grid in scf
> > 4- use very low convergence threshold for scf (10^(-10) for example), and
> > for phonon (10^(-14))
> > 5- if after dynmat.x, the acoustic phonons are near to 1cm-1, it is good.
> > 6- taking care of spin-magnetization.
> >
> > Regards
> >
> > David Foster
> >
> > Ph.D. Student of Chemistry
> >
> > --------------------------------------------
> > On Sat, 8/8/15, Khalid Ibne Masood Khalid <kimu206 at gmail.com> wrote:
> >
> > Subject: [Pw_forum] keep getting negative frequencies in phonon
> > calculation
> > To: "PWSCF Forum" <pw_forum at pwscf.org>
> > Date: Saturday, August 8, 2015, 12:02 AM
> >
> > Dear
> > Researchers,
> > I think this is an old problem, but I require your
> > advice about how to solve this problem. I am trying to
> > calculate the phonon dispersion curve of a 2D insulator
> > material, and followed example 02 of phonon program. In the
> > ph.x input file I have used:
> >
> > tr2_ph=1.0d-12,
> > ldisp=.true.,
> > nq1=2, nq2=2, nq3=1
> >
> > [increasing nq1 and nq2 will be more complicated]
> >
> > I have tried almost all types of asr, zero-dim,
> > crystal and simple, but yet I am getting negative
> > frequencies in the phonon dispersion curve.
> >
> > Now Sir, what should I do to correct this problem.
> > Should ldisp = .false. solve the problem?
> >
> > Thank you.
> >
> > Khalid Ibne Masood
> > M.Sc student
> > BUET
> >
> >
> >
> >
> > -----Inline Attachment Follows-----
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
> -------------- next part --------------
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> ------------------------------
>
> Message: 2
> Date: Sat, 8 Aug 2015 08:08:45 -0700
> From: David Foster <davidfoster751 at yahoo.com>
> Subject: Re: [Pw_forum] error: tcp_peer_recv_connect_ack
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <1439046525.97528.YahooMailBasic at web126002.mail.ne1.yahoo.com>
> Content-Type: text/plain; charset=utf-8
>
> Dear Mahya
> I agree with Axel, too. But some points for you:
> 1- The first thing, you should recognize your crystal symmetry, and choose
> proper ibrav
> 2- start the input file from PW examples, and change the commands
> according your need.
> 3- Always, I emphasize, always, check your input file with xcrysden,
> before you run.
> 4- Use some graphical progrms such as GaussView, VESTA, Materials Studio,
> ..., if you can not recognize the proper position of atoms.
> 5- Before doing anything, read manuals of the code, run its example,
> download the free tutorials, do the exercises.
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
> --------------------------------------------
> On Fri, 8/7/15, Axel Kohlmeyer <akohlmey at gmail.com> wrote:
>
> Subject: Re: [Pw_forum] error: tcp_peer_recv_connect_ack
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Friday, August 7, 2015, 10:50 AM
>
> On Fri, Aug 7, 2015 at
> 6:08 AM, Mahya Zare <mahyazare68 at gmail.com>
> wrote:
>
> please stop flooding
> this mailing list with repeated requests of the
> same kind and particularly stop the extremely
> rude practice of
> hijacking threads on
> completely different topics.
>
> > Dear Users
> > Kindly
> help me how to make Ceo2 nano sheet. I used the lattice
> parameters
> > a=5.411A, C=15.0A, space
> group fm3m (225)
> > and atomic positions
> Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not
> > looks ok. Please help me for makes
> pwscf
>
> your questions are of
> the kind that you should first and foremost
> discuss with your adviser or supervisor. it is
> not the job of a
> mailing list to teach
> people basics of how to do computational
> research and also not to tell you how to do
> your specific research
> project. finding out
> how to do this in both cases are the
> responsibility of yourself and your
> adviser/superviser.
>
> please
> also keep in mind that your violations of common mailing
> list
> courtesy will severely limit your
> chances or getting meaningful help.
> there is
> only a limited pool of people out of all mailing list
> subscribers that answer at all, but your
> behavior will irritate many
> of them and thus
> you should not expect much more help outside of what
> you already got unless you change your ways.
>
> thanks for your understanding
> and cooperation,
>
> ? ? ?
> axel.
>
>
>
>
> >
> >
> Whether the position of atoms in the bulk of nano-sheet
> position of atoms in
> > space is different
> or just by changing the working point in the Brillouin
> > space to aim Rsyd.fayly I send you a
> sample of cerium oxide file is relaxing
> >
> the nano-sheets is it limited to questions can get a full
> mesh? by choosing
> > one of vector network
> as much as 15 angstroms
> >
> > On Fri, Aug 7, 2015 at 1:34 PM, Ludwig,
> Stephan
> > <stephan.ludwig at pi1.physik.uni-stuttgart.de>
> wrote:
> >>
> >>
> Hello,
> >>
> >>
> I'm using Quantum-Espresso on a cluster. With
> normconserving
> >> pseudopotentials. I
> don't have any problems.
> >>
> >> With ultrasoft pseudos I also receive
> a result for ecutwfc=60 ecutrho=240
> >>
> (I did it just for test purpuses).
> >>
> >> When I
> enlarge these parameters to more sensible values
> (ecutwfc=80,
> >> ecutrho=800) I receive
> the error message
> >>
> >>
> >>
> ?[uc1n516:53049] [[53309,1],0] tcp_peer_recv_connect_ack:
> received
> >> different version from
> [[0,62],469762048]: auth/none instead of 1.8.7
> >> I have no idea what that means. Can
> anybody please help me?
> >>
> >>
> >> The
> calculation is interrupted whithin the first scf-step.
> >>
> >> Here is my
> input:
> >>
> >>
> >> &CONTROL
> >>
> title = 'etot_vs_ecutwfc' ,
> >>
> calculation = 'scf' ,
> >>
> wf_collect = .FALSE.,
> >> restart_mode
> = 'from_scratch',
> >>
> max_seconds = 3.D+5,
> >> outdir =
> './' ,
> >> wfcdir =
> './' ,
> >> pseudo_dir =
> '/home/st/st_st/st_phy72394/pseudo/' ,
> >> prefix =
> 'MeDH-TTPetot_vs_ecutwfc' ,
> >>
> /
> >> &SYSTEM
> >> ibrav = -12,
> >>
> A = 32.783 ,
> >> B = 7.995 ,
> >> C = 11.170 ,
> >>
> cosAB = 0 ,
> >> cosAC = -0.132602381688
> ,
> >> cosBC = 0 ,
> >> nat = 236,
> >>
> ntyp = 5,
> >> ecutwfc = 80,
> >> ecutrho = 800,
> >> occupations = 'smearing' ,
> >> degauss = 0.02 ,
> >> smearing = 'gaussian' ,
> >> exxdiv_treatment =
> 'gygi-baldereschi' ,
> >> /
> >> &ELECTRONS
> >> conv_thr = 1.0D-8
> >> /
> >>
> ATOMIC_SPECIES
> >> H 1.00790
> H.pz-rrkjus_psl.0.1.UPF
> >> C 12.01100
> C.pz-n-rrkjus_psl.0.1.UPF
> >> F
> 18.98800 F.pz-n-rrkjus_psl.0.1.UPF
> >>
> S 32.06500 S.pz-n-rrkjus_psl.0.1.UPF
> >> As 74.92200
> As.pz-n-rrkjus_psl.0.2.UPF
> >>
> ATOMIC_POSITIONS angstroms
> >> S
> 5.52835 0.29521 2.16999
> >> S 21.91985
> 4.29246 2.16999
> >> S 4.78777 7.69929
> 7.70567
> >> S 21.17927 3.70204
> 7.70567
> >> S 8.91117 6.37745
> 3.91040
> >> S 25.30267 2.38020
> 3.91040
> >> S 8.17058 1.61705
> 9.44608
> >> S 24.56208 5.61430
> 9.44608
> >> S 8.53628 0.30838
> 1.68728
> >> S 24.92778 4.30563
> 1.68728
> >> S 7.79569 7.68612
> 7.22296
> >> S 24.18719 3.68887
> 7.22296
> >> S 5.91488 6.35256
> 4.41083
> >> S 22.30638 2.35531
> 4.41083
> >> S 5.17429 1.64194
> 9.94651
> >> S 21.56579 5.63919
> 9.94651
> >> As 31.25307 7.42312
> 4.40640
> >> As 14.86156 3.42587
> 4.40640
> >> As 30.51248 0.57138
> 9.94208
> >> As 14.12098 4.56863
> 9.94208
> >> S 22.77175 0.24544
> 7.42335
> >> S 6.38025 4.24269
> 7.42335
> >> S 23.51233 7.74906
> 1.88767
> >> S 7.12083 3.75181
> 1.88767
> >> S 22.41272 6.31548
> 5.17143
> >> S 6.02122 2.31823
> 5.17143
> >> S 21.67213 1.67902
> 10.70711
> >> S 5.28063 5.67627
> 10.70711
> >> S 19.75130 0.27959
> 7.86510
> >> S 3.35980 4.27684
> 7.86510
> >> S 20.49188 7.71491
> 2.32941
> >> S 4.10038 3.71766
> 2.32941
> >> S 19.39879 6.33792
> 5.62425
> >> S 3.00729 2.34067
> 5.62425
> >> S 20.13937 1.65658
> 0.08857
> >> S 3.74787 5.65383
> 0.08857
> >> S 25.96310 0.08881
> 6.99046
> >> S 9.57160 4.08606
> 6.99046
> >> S 26.70368 7.90569
> 1.45478
> >> S 10.31218 3.90844
> 1.45478
> >> S 25.56056 6.28376
> 4.68983
> >> S 9.16906 2.28651
> 4.68983
> >> S 24.81997 1.71074
> 10.22551
> >> S 8.42848 5.70799
> 10.22551
> >> S 12.08748 6.57702
> 3.54505
> >> S 28.47898 2.57977
> 3.54505
> >> S 11.34689 1.41748
> 9.08073
> >> S 27.73839 5.41473
> 9.08073
> >> S 11.74373 0.68898
> 1.53781
> >> S 28.13523 4.68623
> 1.53781
> >> S 11.00315 7.30552
> 7.07349
> >> S 27.39465 3.30827
> 7.07349
> >> C 2.50124 7.97352
> 2.72134
> >> C 18.89274 3.97627
> 2.72134
> >> C 1.76066 0.02098
> 8.25702
> >> C 18.15215 4.01823
> 8.25702
> >> H 2.98979 0.63970
> 2.22534
> >> H 19.38129 4.63695
> 2.22534
> >> H 2.24920 7.35480
> 7.76102
> >> H 18.64071 3.35755
> 7.76102
> >> H 1.85588 0.41427
> 3.28266
> >> H 18.24738 4.41152
> 3.28266
> >> H 1.11530 7.58023
> 8.81834
> >> H 17.50680 3.58298
> 8.81834
> >> H 2.05231 7.38359
> 2.11352
> >> H 18.44381 3.38634
> 2.11352
> >> H 1.31173 0.61091
> 7.64920
> >> H 17.70323 4.60816
> 7.64920
> >> F 32.09159 6.20228
> 3.55280
> >> F 15.70009 2.20503
> 3.55280
> >> F 31.35101 1.79222
> 9.08848
> >> F 14.95951 5.78947
> 9.08848
> >> F 31.99917 0.61481
> 3.45094
> >> F 15.60767 4.61206
> 3.45094
> >> F 31.25859 7.37969
> 8.98662
> >> F 14.86709 3.38244
> 8.98662
> >> F 30.39326 0.65482
> 5.22458
> >> F 14.00176 4.65207
> 5.22458
> >> F 29.65268 7.33968
> 10.76026
> >> F 13.26118 3.34243
> 10.76026
> >> F 30.47339 6.23106
> 5.35854
> >> F 14.08189 2.23381
> 5.35854
> >> F 29.73280 1.76344
> 10.89422
> >> F 13.34130 5.76069
> 10.89422
> >> F 29.96030 7.30601
> 3.28598
> >> F 13.56880 3.30876
> 3.28598
> >> F 29.21972 0.68849
> 8.82166
> >> F 12.82821 4.68574
> 8.82166
> >> F -0.26088 7.52461
> 5.52461
> >> F 16.13062 3.52736
> 5.52461
> >> F -1.00147 0.46989
> 11.06029
> >> F 15.39003 4.46714
> 11.06029
> >> C 4.77264 7.25965
> 3.40666
> >> C 21.16414 3.26240
> 3.40666
> >> C 4.03205 0.73485
> 8.94234
> >> C 20.42355 4.73210
> 8.94234
> >> C 7.12868 7.79932
> 2.56191
> >> C 23.52018 3.80207
> 2.56191
> >> C 6.38809 0.19518
> 8.09759
> >> C 22.77959 4.19243
> 8.09759
> >> C 24.86295 7.22306
> 5.97079
> >> C 8.47145 3.22581
> 5.97079
> >> C 25.60353 0.77144
> 0.43510
> >> C 9.21203 4.76869
> 0.43510
> >> C 18.61690 7.45190
> 6.77235
> >> C 2.22540 3.45465
> 6.77235
> >> C 19.35749 0.54260
> 1.23667
> >> C 2.96599 4.53985
> 1.23667
> >> C 11.00638 7.55584
> 2.60731
> >> C 27.39788 3.55859
> 2.60731
> >> C 10.26580 0.43866
> 8.14299
> >> C 26.65730 4.43591
> 8.14299
> >> C 9.65436 7.44215
> 2.72245
> >> C 26.04587 3.44490
> 2.72245
> >> C 8.91378 0.55235
> 8.25813
> >> C 25.30528 4.54960
> 8.25813
> >> C 16.66566 0.56358
> 7.82192
> >> C 0.27416 4.56083
> 7.82192
> >> C 17.40624 7.43092
> 2.28624
> >> C 1.01474 3.43367
> 2.28624
> >> H 17.33387 0.90270
> 8.42088
> >> H 0.94237 4.89995
> 8.42088
> >> H 18.07446 7.09180
> 2.88520
> >> H 1.68295 3.09455
> 2.88520
> >> H 15.99844 0.08734
> 8.32234
> >> H -0.39307 4.08459
> 8.32234
> >> H 16.73902 7.90716
> 2.78666
> >> H 0.34752 3.90991
> 2.78666
> >> H 16.25380 1.29452
> 7.35581
> >> H -0.13770 5.29177
> 7.35581
> >> H 16.99438 6.69998
> 1.82013
> >> H 0.60288 2.70273
> 1.82013
> >> C 2.84149 6.31548
> 4.62008
> >> C 19.23299 2.31823
> 4.62008
> >> C 2.10091 1.67902
> 10.15576
> >> C 18.49241 5.67627
> 10.15576
> >> H 3.50975 5.72019
> 4.96440
> >> H 19.90125 1.72294
> 4.96440
> >> H 2.76917 2.27431
> 10.50008
> >> H 19.16067 6.27156
> 10.50008
> >> H 2.12009 5.80314
> 4.23922
> >> H 18.51159 1.80589
> 4.23922
> >> H 1.37951 2.19136
> 9.77491
> >> H 17.77101 6.18861
> 9.77491
> >> H 2.49999 6.86149
> 5.33308
> >> H 18.89149 2.86424
> 5.33308
> >> H 1.75941 1.13301
> 10.86876
> >> H 18.15091 5.13026
> 10.86876
> >> C 16.35379 6.90785
> 5.93536
> >> C -0.03771 2.91060
> 5.93536
> >> C 17.09438 1.08665
> 0.39968
> >> C 0.70288 5.08390
> 0.39968
> >> H 16.84589 6.32182
> 5.35300
> >> H 0.45439 2.32457
> 5.35300
> >> H 16.10531 1.67268
> 10.88868
> >> H -0.28619 5.66993
> 10.88868
> >> H 15.86389 7.54510
> 5.40947
> >> H -0.52761 3.54785
> 5.40947
> >> H 15.12331 0.44940
> 10.94515
> >> H -1.26819 4.44665
> 10.94515
> >> H 15.74245 6.39404
> 6.46678
> >> H -0.64905 2.39679
> 6.46678
> >> H 16.48303 1.60046
> 0.93110
> >> H 0.09153 5.59771
> 0.93110
> >> C 17.30660 7.62854
> 6.82992
> >> C 0.91510 3.63129
> 6.82992
> >> C 18.04719 0.36596
> 1.29424
> >> C 1.65569 4.36321
> 1.29424
> >> C 3.44486 7.19037
> 3.56498
> >> C 19.83636 3.19312
> 3.56498
> >> C 2.70427 0.80413
> 9.10066
> >> C 19.09577 4.80138
> 9.10066
> >> C 7.30907 6.93029
> 3.56166
> >> C 23.70057 2.93304
> 3.56166
> >> C 6.56849 1.06421
> 9.09734
> >> C 22.95999 5.06146
> 9.09734
> >> C 23.51465 7.25282
> 6.17782
> >> C 7.12315 3.25557
> 6.17782
> >> C 24.25523 0.74168
> 0.64214
> >> C 7.86373 4.73893
> 0.64214
> >> C 21.16001 7.74028
> 6.99710
> >> C 4.76851 3.74303
> 6.99710
> >> C 21.90060 0.25422
> 1.46142
> >> C 5.50910 4.25147
> 1.46142
> >> C 21.00252 6.87857
> 5.99071
> >> C 4.61102 2.88132
> 5.99071
> >> C 21.74310 1.11593
> 0.45503
> >> C 5.35160 5.11318
> 0.45503
> >> C 27.41664 7.76370
> 5.98186
> >> C 11.02514 3.76645
> 5.98186
> >> C 28.15722 0.23080
> 0.44618
> >> C 11.76572 4.22805
> 0.44618
> >> H 27.59489 0.54455
> 5.42718
> >> H 11.20339 4.54180
> 5.42718
> >> H 26.85431 7.44995
> 10.96286
> >> H 10.46280 3.45270
> 10.96286
> >> H 28.18126 7.63147
> 6.56310
> >> H 11.78976 3.63422
> 6.56310
> >> H 28.92184 0.36303
> 1.02742
> >> H 12.53034 4.36028
> 1.02742
> >> C 27.26323 6.60922
> 5.13933
> >> C 10.87173 2.61197
> 5.13933
> >> C 26.52265 1.38528
> 10.67501
> >> C 10.13115 5.38253
> 10.67501
> >> H 27.61795 5.83339
> 5.59879
> >> H 11.22645 1.83614
> 5.59879
> >> H 28.35854 2.16111
> 0.06311
> >> H 11.96704 6.15836
> 0.06311
> >> H 27.78169 6.73853
> 4.33001
> >> H 11.39019 2.74128
> 4.33001
> >> H 27.04111 1.25597
> 9.86569
> >> H 10.64961 5.25322
> 9.86569
> >> C 13.44202 0.18298
> 1.85556
> >> C 29.83352 4.18023
> 1.85556
> >> C 12.70144 7.81152
> 7.39124
> >> C 29.09294 3.81427
> 7.39124
> >> H 13.72839 7.55876
> 1.16581
> >> H 30.11989 3.56151
> 1.16581
> >> H 12.98780 0.43574
> 6.70150
> >> H 29.37930 4.43299
> 6.70150
> >> H 14.02273 0.95930
> 1.82235
> >> H 30.41423 4.95655
> 1.82235
> >> H 13.28214 7.03520
> 7.35803
> >> H 29.67364 3.03795
> 7.35803
> >> C 13.55775 7.53144
> 3.17416
> >> C 29.94925 3.53419
> 3.17416
> >> C 12.81716 0.46306
> 8.70984
> >> C 29.20866 4.46031
> 8.70984
> >> H 13.68661 0.21518
> 3.85616
> >> H 30.07811 4.21243
> 3.85616
> >> H 12.94602 7.77932
> 9.39184
> >> H 29.33752 3.78207
> 9.39184
> >> H 14.33307 6.94883
> 3.18191
> >> H 30.72457 2.95158
> 3.18191
> >> H 13.59248 1.04567
> 8.71759
> >> H 29.98398 5.04292
> 8.71759
> >> K_POINTS automatic
> >> 1 2 2 0 0 0
> >>
> >>
> >> Thanks and regards
> >>
> >>
> >> Stephan Ludwig
> >>
> >>
> >>
> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> _______________________________________________
> > Pw_forum mailing list
> >
> Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Dr. Axel Kohlmeyer? akohlmey at gmail.com?
> http://goo.gl/1wk0
> College of Science & Technology, Temple
> University, Philadelphia PA, USA
> International Centre for Theoretical Physics,
> Trieste. Italy.
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> ------------------------------
>
> Message: 3
> Date: Sat, 8 Aug 2015 22:07:43 +0530
> From: Raj kamal <rajkamalloyola at gmail.com>
> Subject: [Pw_forum] charge density
> To: pw_forum at pwscf.org
> Message-ID:
> <CABb51f6cEVuhpcdXymYK3=
> XEreP8w-AJd32Sq6beDdtDtRrqmA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I calculated the charge density difference plot using VESTA for
> understanding the bonding mechanism between adsorbent and adsorbate. The
> system I used here is Li adsorbed on carbon based substrate and it was
> shown in the figure. Yellow and Blue colors are represents the positive
> and negative value of isosurface. And i am struggling to interpret my
> results in terms of electron accumulation and depletion region with these
> two colour loops and the isosurface value also. *What is the exact physical
> meaning of this + and ? isosurface value and these two colours represents
> what?accumlation and depletion*. And are there any rules to choose the
> isosurface value. But I feel using the 2D slice model may explain more
> detail about the bonding mechanism between adsorbent and adsorbate but am
> beginner of this tool so can anyone please explain how to prooced for 2D
> display slice model for the same system.
>
> [image: Inline image 2]
> --
> *Best regards,*
> *Rajkamal.A.*
> *Research Scholar,(SRM UNIV).*
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>
> ------------------------------
>
> Message: 4
> Date: Sat, 8 Aug 2015 15:09:14 -0400
> From: ashkan shekaari <shekaari at gmail.com>
> Subject: [Pw_forum] Cp
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CAGchC0um_wkAnZyRc0-BE1hhi7cKtWk5MkO1fQegW7e6tg15ww at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear developers
> Why rescaling does not work for cell temperature in cp while it is
> introduced as a permitted parameter?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
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>
> ------------------------------
>
> Message: 5
> Date: Sun, 9 Aug 2015 02:48:06 +0600
> From: Kanak Datta <kanakeee08 at gmail.com>
> Subject: [Pw_forum] Dielectric constant of Monolyer MoS2 in .ph
> To: pw_forum at pwscf.org
> Message-ID:
> <
> CAPGf_QGNVqXKh4cUjS36XofkW6jwCrXgvqrJQ6nReqVYNdRryg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear researchers
>
> Is it possible to calculate static dielectric constant of mono/bi layer
> MoS2 using .ph package in quantum espresso? I have performed self
> consistent formulation already and have been using the following code for
> .ph package found in a tutorial:
> &inputph
> tr2_ph=1.0d-14,
> prefix='MoS210',
> epsil=.true.
> outdir='D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-
> mpich2\MoS210\outdir',
> !outdir='./'
> fildyn='MoS210.dynG',
> /
> 0.0 0.0 0.0
>
> The code however would terminate saying " no elec. field with
> metals".....can anyone please help me with this?
>
> Thanks in advance.
> Sincerely yours
> Kanak Datta
> Dept. of EEE, BUET
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> ------------------------------
>
> Message: 6
> Date: Sun, 9 Aug 2015 00:06:25 +0300
> From: Bahad?r salmankurt <bsalmankurt at gmail.com>
> Subject: Re: [Pw_forum] Dielectric constant of Monolyer MoS2 in .ph
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <
> CADT9cussJv2vR4+9LerhHfxPfrPP4yOoWhPeb1rKhSsNv9vVxA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Kanak Datta
>
> if the system is considered metalic, it gives a error like "no elec. field
> with metals". Please do calculation in non-metalic condition.
>
> regards
>
> 2015-08-08 23:48 GMT+03:00 Kanak Datta <kanakeee08 at gmail.com>:
>
> > Dear researchers
> >
> > Is it possible to calculate static dielectric constant of mono/bi layer
> > MoS2 using .ph package in quantum espresso? I have performed self
> > consistent formulation already and have been using the following code for
> > .ph package found in a tutorial:
> > &inputph
> > tr2_ph=1.0d-14,
> > prefix='MoS210',
> > epsil=.true.
> > outdir='D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-
> > mpich2\MoS210\outdir',
> > !outdir='./'
> > fildyn='MoS210.dynG',
> > /
> > 0.0 0.0 0.0
> >
> > The code however would terminate saying " no elec. field with
> > metals".....can anyone please help me with this?
> >
> > Thanks in advance.
> > Sincerely yours
> > Kanak Datta
> > Dept. of EEE, BUET
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
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> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 97, Issue 9
> ***************************************
>
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