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Dear Lorenzo Paulatto and all<BR>I want to calculated piezoelectric constant from when atom displaced in the perfect tetragonal it shown polarization calculate with Berry phase method. The piezoelectric calculated from First-principles.<BR>Are there the code for calculate piezoelectric in QE <BR> <BR>regard<BR>Abdulmutta Thatribud<BR><BR> <BR>> From: pw_forum-request@pwscf.org<BR>> Subject: Pw_forum Digest, Vol 29, Issue 53<BR>> To: pw_forum@pwscf.org<BR>> Date: Fri, 20 Nov 2009 04:26:22 +0100<BR>> <BR>> Send Pw_forum mailing list submissions to<BR>> pw_forum@pwscf.org<BR>> <BR>> To subscribe or unsubscribe via the World Wide Web, visit<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR>> or, via email, send a message with subject or body 'help' to<BR>> pw_forum-request@pwscf.org<BR>> <BR>> You can reach the person managing the list at<BR>> pw_forum-owner@pwscf.org<BR>> <BR>> When replying, please edit your Subject line so it is more specific<BR>> than "Re: Contents of Pw_forum digest..."<BR>> <BR>> <BR>> Today's Topics:<BR>> <BR>> 1. Re: ee potential (Nicholas E. Singh-Miller)<BR>> 2. Re: GIPAW, write tensor field, xsf (Davide Ceresoli)<BR>> 3. Re: GIPAW, write tensor field, xsf (Goranka Bilalbegovic)<BR>> 4. Re: how to set nr1b, nr2b, nr3b for cp.x when using<BR>> ultrasoft pseudopotential (vega lew)<BR>> <BR>> <BR>> ----------------------------------------------------------------------<BR>> <BR>> Message: 1<BR>> Date: Thu, 19 Nov 2009 15:52:27 -0500 (EST)<BR>> From: "Nicholas E. Singh-Miller" <nedward@MIT.EDU><BR>> Subject: Re: [Pw_forum] ee potential<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID: <alpine.DEB.1.10.0911191546100.18953@dr-wily.mit.edu><BR>> Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed<BR>> <BR>> Hi Ali,<BR>> <BR>> > vloc1.dat<BR>> > vloc2.dat<BR>> <BR>> It looks like these are the realspace ionic potentials used to calculate <BR>> the correction. Thus, 1 and 2 would be the two atom types in your <BR>> system. They are printed radially where the first column is r, the second <BR>> is the psedo-potential, and the thrid is a gaussian approximation of the <BR>> pseudo potential. As far as I can tell, these were just printed for <BR>> testing and verifying. You probably will not have much use for them.<BR>> <BR>> > vcorrz.dat<BR>> ><BR>> <BR>> My version (older) does not print this, but again it was probably for <BR>> testing and is likely the corrective potential averaged to the z axis.<BR>> <BR>> hope that helps,<BR>> <BR>> Nick<BR>> <BR>> <BR>> *****************************************<BR>> Nicholas E. Singh-Miller<BR>> Prof. Marzari Group (quasiamore.mit.edu)<BR>> Materials Science and Engineering<BR>> Massachusetts Institute of Technology<BR>> 13-4066<BR>> (617)324-0372<BR>> *****************************************<BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 2<BR>> Date: Thu, 19 Nov 2009 15:59:30 -0500<BR>> From: Davide Ceresoli <ceresoli@MIT.EDU><BR>> Subject: Re: [Pw_forum] GIPAW, write tensor field, xsf<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID: <4B05B1B2.80901@mit.edu><BR>> Content-Type: text/plain; charset=ISO-8859-1; format=flowed<BR>> <BR>> Goranka Bilalbegovic wrote:<BR>> > <BR>> > Hello,<BR>> > <BR>> > I have tested two systems: my example of a cluster and the GIPAW CH4 <BR>> > molecule example.<BR>> > <BR>> > The error is:<BR>> > ---<BR>> > ERROR: while executing exec<BR>> > .../bin/gengeom 0 1 11 1 1 1 1<BR>> > XC_gengeom.1684<BR>> > /home/.../xcrys_tmp/xc_1684/FigFillcurr.xsf_UP_X.xsf.raw<BR>> The problem could be that xcrysden cannot handle such an<BR>> amount of "atoms". In fact, on my machine, gengeom crashed<BR>> with a "segmentation violation" error.<BR>> <BR>> <BR>> Davide<BR>> <BR>> <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 3<BR>> Date: Fri, 20 Nov 2009 00:07:29 +0100<BR>> From: Goranka Bilalbegovic <gbilalbegovic@gmail.com><BR>> Subject: Re: [Pw_forum] GIPAW, write tensor field, xsf<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID:<BR>> <7332fead0911191507g48a17f5fhdc0cea4bd739a22e@mail.gmail.com><BR>> Content-Type: text/plain; charset="iso-8859-1"<BR>> <BR>> On Thu, Nov 19, 2009 at 9:59 PM, Davide Ceresoli <ceresoli@mit.edu> wrote:<BR>> <BR>> ><BR>> > The problem could be that xcrysden cannot handle such an<BR>> > amount of "atoms". In fact, on my machine, gengeom crashed<BR>> > with a "segmentation violation" error.<BR>> ><BR>> ><BR>> I have looked at Tone's examples and found one vector_field.xsf. It is for<BR>> N_2H_4CO and some arrows, but *.xsf is:<BR>> ------<BR>> ATOMS<BR>> 6 0.0000000000 0.0000000000 0.0000000000<BR>> 8 0.0000000000 0.0000000000 1.2614009982<BR>> 7 0.0000000000 1.1482466623 -0.6997899990<BR>> 7 0.0000000000 -1.1482466623 -0.6997899990<BR>> 1 0.0000000000 2.0265496485 -0.2028169999<BR>> 1 0.0000000000 -2.0265496485 -0.2028169999<BR>> 1 0.0000000000 1.1340804828 -1.7049749982<BR>> 1 0.0000000000 -1.1340804828 -1.7049749982<BR>> X 2.000 0.000 2.000 0.010 0.000 0.000<BR>> X 1.902 0.618 2.000 0.010 0.003 0.000<BR>> ...<BR>> ------<BR>> <BR>> I edited FigFillcurr.xsf_UP_X.xsf for the GIPAW CH4 example, deleted first 7<BR>> lines and put "ATOMS" as the first line. Now my XCrySDen opens this file,<BR>> but it looks funny and definitely it takes a lot of memory. I am not able to<BR>> rotate it on my home PC Cygwin. Tone's example is "is merely an "artistic"<BR>> example". I wanted to get something similar to figures in Chapter 4 of<BR>> Jonathan Yates's thesis. My cluster has 18 atoms. Will try tomorrow to<BR>> decrease size of arrows, or something similar.<BR>> <BR>> Best regards,<BR>> Goranka Bilalbegovic<BR>> Department of Physics,<BR>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091120/4595bae4/attachment-0001.htm <BR>> <BR>> ------------------------------<BR>> <BR>> Message: 4<BR>> Date: Fri, 20 Nov 2009 11:26:10 +0800<BR>> From: vega lew <quantumdft@gmail.com><BR>> Subject: Re: [Pw_forum] how to set nr1b, nr2b, nr3b for cp.x when<BR>> using ultrasoft pseudopotential<BR>> To: PWSCF Forum <pw_forum@pwscf.org><BR>> Message-ID:<BR>> <412f6c680911191926g4bd8e5a5xf41fb5c794e3c671@mail.gmail.com><BR>> Content-Type: text/plain; charset="iso-8859-1"<BR>> <BR>> Dear Uli and all the friends in the forum,<BR>> <BR>> thank you very much for your reply.<BR>> could you please tell me how to move the calculation dt2bye inside the main<BR>> loop?<BR>> I just lean from the autopilot example in the package of QE 4.0.3 version.<BR>> In that example,<BR>> the dt2bye is at the very beginning of the input file. Should I follow that<BR>> way?<BR>> <BR>> Following you last suggestion, I engage more steps to make the system to<BR>> coverge, and keep<BR>> more attention on the total energy of the system.<BR>> But this time when I add thermostat to the system, the temparature never<BR>> goes up?<BR>> could you please tell me why the thermostat never take effect?<BR>> my input files is listed as follows,<BR>> <BR>> &CONTROL<BR>> <BR>> title = 'CPMD'<BR>> ,<BR>> calculation = 'cp'<BR>> ,<BR>> restart_mode = 'from_scratch'<BR>> ,<BR>> outdir = '/disk5/nanjing/vega/cpmd/' ,<BR>> wfcdir = '/tmp/'<BR>> ,<BR>> pseudo_dir =<BR>> '/home/software/nanjing/vega/espresso-4.0.1/pseudo/' ,<BR>> prefix = 'cp_molecular' ,<BR>> nstep = 99999 ,<BR>> dt = 3,<BR>> iprint =<BR>> 50,<BR>> /<BR>> <BR>> &SYSTEM<BR>> <BR>> ibrav =<BR>> 8,<BR>> celldm(1) =24.8624,<BR>> celldm(2) = 0.8520,<BR>> celldm(3) = 1.6964,<BR>> nat =<BR>> 147,<BR>> ntyp = 3,<BR>> nr1b = 20,<BR>> nr2b = 20,<BR>> nr3b = 20,<BR>> nbnd = 630,<BR>> # my system has 1160 electrons and I add a few more empty bands to the<BR>> system.<BR>> ecutwfc = 30,<BR>> ecutrho = 300,<BR>> /<BR>> <BR>> <BR>> &ELECTRONS<BR>> mixing_mode ='local-TF',<BR>> electron_dynamics = 'damp',<BR>> /<BR>> <BR>> &IONS<BR>> <BR>> ion_dynamics = 'none',<BR>> ion_temperature =<BR>> 'not_controlled',<BR>> /<BR>> AUTOPILOT<BR>> on_step = 80 : ion_dynamics = 'damp'<BR>> on_step = 160 : ion_temperature = 'nose'<BR>> on_step = 160 : tempw =50<BR>> on_step = 240 : tempw =100<BR>> on_step = 540 : tempw =150<BR>> on_step = 1000 : tempw =200<BR>> on_step = 10000 : tempw =250<BR>> ENDRULES<BR>> <BR>> ATOMIC_SPECIES<BR>> to output is as follows,<BR>> .............<BR>> .............<BR>> in while: event_index 4<BR>> <BR>> ========================================<BR>> EMPLOY RULES:<BR>> CURRENT_NFI= 540<BR>> event_index= 4<BR>> event_step== 540<BR>> ========================================<BR>> <BR>> RULE EVENT: tempw 150.000000000000<BR>> in while after: event_index 5<BR>> ............<BR>> ............<BR>> ATOMIC_VELOCITIES<BR>> O 0.470823E-05 0.561221E-06 0.356130E-05<BR>> O -0.222964E-05 0.686844E-06 0.565589E-05<BR>> O 0.245059E-07 0.368266E-05 -0.646064E-06<BR>> O 0.340472E-06 -0.104069E-05 -0.267787E-05<BR>> O -0.141504E-05 0.140458E-05 0.176310E-05<BR>> O -0.138272E-05 -0.690043E-06 -0.113648E-05<BR>> O 0.173462E-05 0.778397E-07 -0.304404E-05<BR>> O -0.390145E-05 0.144215E-06 -0.145382E-05<BR>> O 0.000000E+00 0.000000E+00 0.000000E+00<BR>> O 0.000000E+00 0.000000E+00 0.000000E+00<BR>> O 0.000000E+00 0.000000E+00 0.000000E+00<BR>> O 0.000000E+00 0.000000E+00 0.000000E+00<BR>> O 0.000000E+00 0.000000E+00 0.000000E+00<BR>> O 0.000000E+00 0.000000E+00 0.000000E+00<BR>> O 0.000000E+00 0.000000E+00 0.000000E+00<BR>> O 0.000000E+00 0.000000E+00 0.000000E+00<BR>> ..........<BR>> ..........<BR>> ..........<BR>> nfi ekinc temph tempp etot enthal econs<BR>> econt vnhh xnhh0 vnhp xnhp0<BR>> 550 0.00000 0.0 0.0 -4369.56798 -4369.56798 -4369.56796<BR>> -4369.56796 0.0000 0.0000 0.0000 0.0000<BR>> and we found the velocities of atoms is zore. that is because some of atoms<BR>> is fixed in the system.<BR>> the velocities of atoms with is free to move is about in range of<BR>> 1E10-4~1E10-6. Do you think it is rether small?<BR>> <BR>> By the way, the initial geometry is from the optimized structure of<BR>> pw.x. This initial geometry is a local mimima<BR>> of the system, and coveged very well in the relax calculation of pw.x. So<BR>> this may be the trapped geometry.<BR>> Do you think this is the main cause of the system temparature never goes up?<BR>> <BR>> thank you very much for reading.<BR>> any hints will be deeply appreciated<BR>> <BR>> best wishes,<BR>> <BR>> vega<BR>> <BR>> On Thu, Nov 19, 2009 at 12:37 AM, Uli Aschauer <aschauer@princeton.edu>wrote:<BR>> <BR>> > Dear Vega,<BR>> ><BR>> > it seems that you're mixing pw.x input in your cp.x input. There is no<BR>> > such such thing as mixing_beta and nosym in cp.x (check the manual).<BR>> > Also your system is way too large to converge the wavefunction in 80<BR>> > steps, which is needed to get reasonable forces on the ions. There are<BR>> > other I suggest you start from a cp.x example to understand how to<BR>> > perform a sequence of cp.x runs.<BR>> ><BR>> > Also please not the changing the dt in AUTOPILOT does not work as the<BR>> > dt2bye variable is calculated outside the main loop in cpr.f90 and is<BR>> > thus never updated upon AUTOPILOT events. You will have to move the<BR>> > calculation of dt2bye inside to make it work.<BR>> ><BR>> > Best regards,<BR>> > -uli<BR>> ><BR>> > _________________________________________________________<BR>> > Uli Aschauer<BR>> > Princeton University<BR>> > Chemistry Department<BR>> > Frick Laboratory, Room 213<BR>> > Princeton, NJ 08544<BR>> > Tel: +1-609-258-0116<BR>> > Email: aschauer@princeton.edu<BR>> > _________________________________________________________<BR>> ><BR>> > ><BR>> > > Dear all,<BR>> > ><BR>> > > Sorry for last arbitrary question. I found there was a code called<BR>> > cppp.x.<BR>> > ><BR>> > > But now I encounter another serious problem with the information from<BR>> > > pp.x of "ortho went bananas", when I try to add nose thermostat to the<BR>> > > system at 150th step.<BR>> > ><BR>> > > the process as follows,<BR>> > > First, I get the optimized geometry from the pw.x. Then I use that<BR>> > > geometry as the initial input to pp.x.<BR>> > > During the first 19 of cp calculation, I did a few electronic steps<BR>> > > with ions fixed and dt=1<BR>> > > From 20th step to 79th step, I enlarge the dt to 3;<BR>> > > From 80th step to 149th step, I allow the ions to move and set dt to<BR>> > > 5, with no thermostat.<BR>> > > When I tried to add nose thermostat, the "econt" of the system became<BR>> > > to NaN and the vnhp became to Inf.<BR>> > > And then the program crashed with the information that "ortho went<BR>> > > bananas"<BR>> > ><BR>> > > here is a part of my input files,<BR>> > > &CONTROL<BR>> > ><BR>> > > title = 'CPMD'<BR>> > > ,<BR>> > > calculation = 'cp'<BR>> > > ,<BR>> > > restart_mode = 'from_scratch'<BR>> > > ,<BR>> > > outdir = '/tmp/' ,<BR>> > > wfcdir = '/tmp/'<BR>> > > ,<BR>> > > pseudo_dir = '/home/vega/espresso-4.0/pseudo/' ,<BR>> > > prefix = 'cp_dissociation1' ,<BR>> > > nstep = 99999 ,<BR>> > > dt =<BR>> > > 1,<BR>> > > /<BR>> > ><BR>> > > &SYSTEM<BR>> > ><BR>> > > ibrav =<BR>> > > 8,<BR>> > > celldm(1) =24.8624,<BR>> > > celldm(2) = 0.8520,<BR>> > > celldm(3) = 1.6964,<BR>> > > nat =<BR>> > > 147,<BR>> > > ntyp = 3,<BR>> > > nr1b = 20,<BR>> > > nr2b = 20,<BR>> > > nr3b =<BR>> > > 20,<BR>> > > nosym = .true.<BR>> > > ,<BR>> > > ecutwfc = 30,<BR>> > > ecutrho = 300,<BR>> > > /<BR>> > ><BR>> > ><BR>> > > &ELECTRONS<BR>> > > mixing_mode ='local-TF',<BR>> > > mixing_beta = 0.4,<BR>> > > electron_dynamics = 'damp',<BR>> > > /<BR>> > ><BR>> > > &IONS<BR>> > ><BR>> > > ion_dynamics = 'none',<BR>> > > ion_temperature =<BR>> > > 'not_controlled',<BR>> > > /<BR>> > > AUTOPILOT<BR>> > > on_step = 20 : dt=3<BR>> > > on_step = 20 : electron_dynamics = 'damp'<BR>> > > on_step = 80 : dt=5<BR>> > > on_step = 80 : ion_dynamics = 'damp'<BR>> > > on_step = 150 : ion_temperature = 'nose'<BR>> > > ENDRULES<BR>> > ><BR>> > > ATOMIC_SPECIES<BR>> > ><BR>> > > ......<BR>> > > ......<BR>> > > ......<BR>> > ><BR>> > > could you please do me a favor to tell me what is going wrong.<BR>> > ><BR>> > > best wishes,<BR>> > ><BR>> > > vega<BR>> > _______________________________________________<BR>> > Pw_forum mailing list<BR>> > Pw_forum@pwscf.org<BR>> > http://www.democritos.it/mailman/listinfo/pw_forum<BR>> ><BR>> <BR>> <BR>> <BR>> -- <BR>> ==================================================================================<BR>> Vega Lew ( weijia liu)<BR>> Graduate student<BR>> State Key Laboratory of Materials-oriented Chemical Engineering<BR>> College of Chemistry and Chemical Engineering<BR>> Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<BR>> ******************************************************************************************************************<BR>> Email: vegalew@gmail.com<BR>> Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,<BR>> Jiangsu, China<BR>> ******************************************************************************************************************<BR>> -------------- next part --------------<BR>> An HTML attachment was scrubbed...<BR>> URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091120/cc665c86/attachment.htm <BR>> <BR>> ------------------------------<BR>> <BR>> _______________________________________________<BR>> Pw_forum mailing list<BR>> Pw_forum@pwscf.org<BR>> http://www.democritos.it/mailman/listinfo/pw_forum<BR>> <BR>> <BR>> End of Pw_forum Digest, Vol 29, Issue 53<BR>> ****************************************<BR> <br /><hr />Windows 7: ช่วยให้สิ่งที่คุณทำอยู่ทุกวันง่ายขึ้น <a href='http://windows.microsoft.com/shop' target='_new'>ค้นหาพีซีที่เหมาะสมกับคุณ</a></body>
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