Re: [Pw_forum] error: tcp_peer_recv_connect_ack
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 wrote: Subject: Re: [Pw_forum] error: tcp_peer_recv_connect_ack To: "PWSCF Forum" Date: Friday, August 7, 2015, 10:50 AM On Fri, Aug 7, 2015 at 6:08 AM, Mahya Zare 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 > 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
Re: [Pw_forum] error: tcp_peer_recv_connect_ack
On Fri, Aug 7, 2015 at 6:08 AM, Mahya Zare 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 > 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
Re: [Pw_forum] error: tcp_peer_recv_connect_ack
On Fri, Aug 7, 2015 at 5:04 AM, Ludwig, Stephan 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? this sounds like you have one of two possible problems here: - your executable uses different versions of OpenMPI on different nodes. thus the correlation between the error and ultrasoft psps is coincidence - you run into a situation where communication is overlapping in unexpected ways and thus messages are received where others were expected. this could be due to a bug in the code, but it could also be due to having a version skew between executables used on different nodes (where there is a difference in communication patterns between versions for ultrasofts, but not for normconserving). HTH, axel. > > > 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 3.8
Re: [Pw_forum] error: tcp_peer_recv_connect_ack
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 Sent: Friday 7th August 2015 12:10 To: PWSCF Forum 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 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 4.65
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> 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 2.5
