Whoever you are, you have a problem quite different from mine. Maybe you can open your own discussion with a more suitable name for your subject.
When you answer with your question on my question it might happen that no one will care about my question because they might think that it is already answered. So please send your question directly to pw-forum. Thanks and regards Stephan -----Original message----- From: Mahya Zare <mahyazar...@gmail.com> Sent: Friday 7th August 2015 12:10 To: PWSCF Forum <pw_forum@pwscf.org> Subject: Re: [Pw_forum] error: tcp_peer_recv_connect_ack 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 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 <mailto: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 <mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum <http://pwscf.org/mailman/listinfo/pw_forum> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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