[Pw_forum] CPMD runs only on gamma point
Dear experts cpmd is running only on gamma point or if any one needs for layers is that scientifically sounds. thank you -- *Best regards,* *Rajkamal.A.* *Research Scholar,(SRM UNIV).* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Cpmd
Dear experts, How does the cp code import temperature for example for a 6-atom system such as atomic clusters? I mean temperature is meaningful when the number of atoms is of the order of the Avogadro number. Does it apply a kind of periodic boundary condition as what is used in classical MD, generating many copies of the given system in a periodic fashion? ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] CPMD
On Thu, Jan 5, 2017 at 11:39 PM, ashkan shekaari wrote: > Dear experts, > > > Once a CPMD simulation at zero pressure, constant volume, and at a finite > temperature (say, T=70 K) is performed (temperature is kept constant by > rescaling the nuclear degrees of freedom), what kind of MD (NVE, or, NPT) is > going to be used? neither. axel. > > > > > Regards, > Ashkan > > Ashkan Shekaari > Plasma Physics Research Center > Science and Research Branch > I A U, 14778-93855 Tehran, Iran. > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohl...@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@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] CPMD
Dear experts, Once a CPMD simulation at zero pressure, constant volume, and at a finite temperature (say, T=70 K) is performed (temperature is kept constant by rescaling the nuclear degrees of freedom), what kind of MD (NVE, or, NPT) is going to be used? Regards, Ashkan *Ashkan Shekaari* Plasma Physics Research Center Science and Research Branch I A U, 14778-93855 Tehran, Iran. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] cpmd -cp.evp output -column doubt
dear experts in the cpmd calculation i need to plot time vs energy,time vs distance and temperature vs position of atoms . below attached one of the cp .evp file .please let me know which is cloumn is time step and temp and energy (5th column , i red out). 10 1.70423 0.00.0 0.18278 0.18278 0.18278 1.88701 1000.000.00 0.00097 20 0.138160.00.0 -10.85317 -10.85317 -10.85317 -10.71500 1000.000.00 0.00194 30 0.028400.00.0 -12.07282 -12.07282 -12.07282 -12.04443 1000.000.00 0.00290 40 0.014930.00.0 -12.45775 -12.45775 -12.45775 -12.44281 1000.000.00 0.00387 50 0.012920.00.0 -12.73067 -12.73067 -12.73067 -12.71775 1000.000.00 0.00484 60 0.129580.00.0 -13.28291 -13.28291 -13.28291 -13.15333 1000.000.00 0.00581 70 0.017820.00.0 -13.41392 -13.41392 -13.41392 -13.39610 1000.000.00 0.00677 80 0.001900.00.0 -13.42838 -13.42838 -13.42838 -13.42648 1000.000.00 0.00774 90 0.000160.00.0 -13.42907 -13.42907 -13.42907 -13.42890 1000.000.00 0.00871 100 0.50.00.0 -13.42937 -13.42937 -13.42937 -13.42933 1000.000.00 0.00968 110 0.001520.0 2620.4 -13.46880 -13.46880 -13.44284 -13.44132 1000.003.46 0.01088 120 0.002240.0 2941.0 -13.51443 -13.51443 -13.48524 -13.48299 1000.000.71 0.01209 130 0.001430.0 1581.7 -13.53318 -13.53318 -13.51741 -13.51598 1000.00 -1.18 0.01330 140 0.000730.0 632.3 -13.53987 -13.53987 -13.53351 -13.53278 1000.00 -2.12 0.01451 150 0.000360.0 213.2 -13.54268 -13.54268 -13.54050 -13.54014 1000.00 -2.53 0.01572 160 0.000180.0 64.8 -13.54411 -13.54411 -13.54343 -13.54326 1000.00 -2.70 0.01693 170 0.90.0 20.7 -13.54491 -13.54491 -13.54468 -13.54460 1000.00 -2.76 0.01814 180 0.40.09.5 -13.54535 -13.54535 -13.54525 -13.54520 1000.00 -2.76 0.01935 190 0.20.06.7 -13.54559 -13.54559 -13.54552 -13.54550 1000.00 -2.75 0.02056 200 0.10.05.3 -13.54572 -13.54572 -13.54566 -13.54565 1000.00 -2.73 0.02177 210 0.00.04.2 -13.54579 -13.54579 -13.54575 -13.54574 1000.00 -2.72 0.02298 220 0.00.03.2 -13.54583 -13.54583 -13.54580 -13.54580 1000.00 -2.70 0.02419 230 0.00.02.5 -13.54587 -13.54587 -13.54584 -13.54584 1000.00 -2.69 0.02540 240 0.00.02.0 -13.54589 -13.54589 -13.54587 -13.54587 1000.00 -2.69 0.02661 250 0.00.01.6 -13.54591 -13.54591 -13.54589 -13.54589 1000.00 -2.68 0.02782 260 0.00.01.3 -13.54593 -13.54593 -13.54591 -13.54591 1000.00 -2.68 0.02903 270 0.00.01.1 -13.54594 -13.54594 -13.54593 -13.54593 1000.00 -2.68 0.03024 280 0.00.01.0 -13.54595 -13.54595 -13.54594 -13.54594 1000.00 -2.68 0.03145 290 0.00.00.8 -13.54596 -13.54596 -13.54596 -13.54596 1000.00 -2.68 0.03265 300 0.00.00.7 -13.54597 -13.54597 -13.54597 -13.54597 1000.00 -2.68 0.03386 310 0.50.00.0 -13.54555 -13.54555 -13.54555 -13.54550 1000.000.00 0.03483 320 0.10.00.0 -13.54582 -13.54582 -13.54582 -13.54581 1000.000.00 0.03580 330 0.00.00.0 -13.54586 -13.54586 -13.54586 -13.54585 1000.000.00 0.03677 340 0.00.00.0 -13.54586 -13.54586 -13.54586 -13.54586 1000.000.00 0.03773 350 0.00.00.0 -13.54586 -13.54586 -13.54586 -13.54586 1000.000.00 0.03870 -- *Best regards,* *Rajkamal.A.* *Research Scholar,(SRM UNIV).* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] CPMD 2016 workshop announcement
Dear Colleagues, We would like to draw your attention to the CPMD2016 workshop: Car-Parrinello Molecular Dynamics in 2016 May 18-20, 2016 The University of Chicago, Chicago, USA http://www.cpmd2016-conference.org Ab initio or Car-Parrinello Molecular Dynamics (CPMD) has become a widespread tool in atomistic simulations of materials and molecular systems in a variety of fields, encompassing physics, chemistry and materials science. Sponsored by University of Chicago, Argonne National Laboratory, IBM and ACS Journal of Chemical Theory and Computation, the CPMD2016 workshop will bring together developers and practitioners in the field of ab initio MD, to discuss state-of-the-art methodological developments as well as applications, and to brainstorm about future milestones. CPMD2016 will start on Wednesday morning, May 18th and end on Friday early afternoon, May 20th, with the daily agenda featuring two sessions including presentations followed by ample periods of general discussion, as well as a poster session. The event will be held at the Institute of Molecular Engineering at the University of Chicago. We encourage submission of poster abstracts, especially from students and postdocs. The Journal of Chemical Theory and Computation is generously sponsoring poster awards. Abstracts may be entered in the registration form. The deadline for registration and abstract submission is February 18, 2016. With kind regards, CPMD2016 Local organizing committee, Giulia Galli (UChicago & ANL) Greg Voth (UChicago) Juan de Pablo (UChicago & ANL) Maria Chan (ANL) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] cpmd cannot reach the electronic ground state
Dear Prof. Giannozzi, I tried to path my 5.0.2 version, but it still doesn't work for me. First, to follow the method mentioned in general user_guide, I test "make plumed", (make plumed unpacks PLUMED, patches several routines in PW/, CPV/ and clib/, recompiles PWscf and CP with PLUMED support). Error repeats. Second, I search the ?di?? ?le for 5.0.2 version on http://www.qe-forge.org. But I couldn't find a copy. Third, I compile my 5.0.2 version with different libraries (BLAS, LAPACK, and FFTW) on PC and cluster. Error repeats. Is there anything I overlook? Where can I download the patch files? Could you send me a copy patch of 5.0.2 version or the its URL link? You kind help is appreciated. Thanks in advance, Dong -- Juncai Dong PhD. Candidate Beijing Synchrotron Radiation Facility (BSRF) Institute of High Energy Physics Chinese Academy of Sciences China > -- > ???: "Paolo Giannozzi" > : 2013?1?7? ??? > ???: "PWSCF Forum" > ??: > ??: Re: [Pw_forum] cpmd cannot reach the electronic ground state > > > On Jan 6, 2013, at 9:52 , DONG Juncai wrote: > > > I have carried out cpmd calculation with cp.x on a Ge diamond- > > structured 2x1x1 supercell. However, it seems like that it is > > impossible to reach the electronic ground state. > > it works for me. You need to apply the patch to the 5.0.2 version, > though.
[Pw_forum] cpmd cannot reach the electronic ground state
On Mon, 2013-01-07 at 14:54 +0800, DONG Juncai wrote: > First, to follow the method mentioned in general user_guide, I test > "make plumed" do you need to use plumed? if not, you should not do that. > Second, I search the ?di?? ?le for 5.0.2 version on http://www.qe-forge.org. > But I couldn't find a copy. patches have been posted to the mailing list. They have been mentioned in this mailing list again (with url) no later than two days ago. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] cpmd cannot reach the electronic ground state
On Jan 6, 2013, at 9:52 , DONG Juncai wrote: > I have carried out cpmd calculation with cp.x on a Ge diamond- > structured 2x1x1 supercell. However, it seems like that it is > impossible to reach the electronic ground state. it works for me. You need to apply the patch to the 5.0.2 version, though. -- next part -- A non-text attachment was scrubbed... Name: ge.out Type: application/octet-stream Size: 25143 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130106/d98257c2/attachment.obj -- next part -- > orthogonalization = 'Gram-Schmidt', > electron_dynamics = 'sd' you should use 'Gram-Schmidt' only for the very first steps, then 'ortho'. You should use 'damp' instead of 'sd' P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] cpmd cannot reach the electronic ground state
Dear all, I have carried out cpmd calculation with cp.x on a Ge diamond-structured 2x1x1 supercell. However, it seems like that it is impossible to reach the electronic ground state. It is weird that the Scf total energy is positive and much large as listed following. nfiekinc temph tempp etot enthal econs econtvnhh xnhh0vnhp xnhp0 1 0.00.017152.8380117152.8380117152.83801 29797.11310 0. 0. 0. 0. 2 0.00.0 7970.13546 7970.13546 7970.13546 34498.19739 0. 0. 0. 0. 3 0.00.028546.4272328546.4272328546.42723 58500.61459 0. 0. 0. 0. 4 0.00.095316.8926795316.8926795316.89267 128235.67301 0. 0. 0. 0. 5 0.00.068985.5362468985.5362468985. I have tried to tune emass, dt, cut-offs, however, it doesn't work. I use the pp Ge.pbe-dn-rrkjus_psl.0.2.2.UPF from http://www.quantum-espesso.org Any idea about what might be causing this problem? My input file is appended. &CONTROL title = 'cd_211 ', calculation='cp', restart_mode='from_scratch', ndr = 51, ndw = 51, nstep=500, iprint = 10, isave = 1000, tstress = .TRUE., tprnfor = .TRUE., dt = 3.0d0, etot_conv_thr = 1.d-9, ! forc_conv_thr = 1.d-3 ekin_conv_thr = 1.d-4, prefix = 'bct_Ge' pseudo_dir = '/home/Ge/cpmd/', outdir='/home/Ge/cpmd/', ! disk_io='high' / &SYSTEM ibrav = 14, celldm(1) = 21.382, celldm(2)= 0.5, celldm(3)= 0.5, celldm(4)=0, celldm(5)=0, celldm(6)=0, nat= 16, ntyp= 1, ecutwfc = 40.0, ecutrho = 400.0, nr1b = 15, nr2b = 15, nr3b = 15, / &ELECTRONS emass = 300.d0, emass_cutoff = 2.5d0, orthogonalization = 'Gram-Schmidt', electron_dynamics = 'sd', conv_thr = 1.0d-6, ! electron_damping = 0.2, electron_velocities = 'zero', / &IONS ion_dynamics = 'none', ! ion_velocities = 'zero', ! ion_damping = 0.1, / ATOMIC_SPECIES Ge 72.64 Ge.pbe-dn-rrkjus_psl.0.2.2.UPF ATOMIC_POSITIONS crystal Ge -0.0 0.0 0.0 Ge -0.0 0.5 0.5 Ge0.25000 0.0 0.5 Ge0.25000 0.5 0.0 Ge0.37500 0.25000 0.75000 Ge0.12500 0.25000 0.25000 Ge0.12500 0.75000 0.75000 Ge0.37500 0.75000 0.25000 Ge0.5 0.0 0.0 Ge0.5 0.5 0.5 Ge0.75000 0.0 0.5 Ge0.75000 0.5 0.0 Ge0.87500 0.25000 0.75000 Ge0.62500 0.25000 0.25000 Ge0.62500 0.75000 0.75000 Ge0.87500 0.75000 0.25000 Thanks, Dong -- Juncai Dong PhD. Candidate Beijing Synchrotron Radiation Facility (BSRF) Institute of High Energy Physics Chinese Academy of Sciences P.R.China
