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 <akohl...@gmail.com> wrote: Subject: Re: [Pw_forum] error: tcp_peer_recv_connect_ack To: "PWSCF Forum" <pw_forum@pwscf.org> Date: Friday, August 7, 2015, 10:50 AM On Fri, Aug 7, 2015 at 6:08 AM, Mahya Zare <mahyazar...@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.lud...@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@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > 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 mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum