Please find attached output file On Tue, Apr 13, 2021 at 4:32 PM Anish Das <anishda...@gmail.com> wrote:
> Dear Pooja Vyas, > > You should have provided the first part of the output and last few steps > of iterations, so experts around here can check what kind of error/problem > you are facing. > > 1) Considering your atomic positions are fine (though i didn't check), you > decrease the mixing factor of scf, As of my experience, scf of oxides will > be very unstable with high mixing factor. > > 2) Sometimes highest occupied state and lowest occupied states > keep exchanging place, so you could mention some empty states (Generally > happens for metallic system, should not be in your case, but you can try > though) > > 3) If you have sufficient memory (RAM) you can increase the number of > iterations used in mixing scheme than the default. > > On Tue, 13 Apr 2021 at 15:30, <users-requ...@lists.quantum-espresso.org> > wrote: > >> Send users mailing list submissions to >> users@lists.quantum-espresso.org >> >> To subscribe or unsubscribe via the World Wide Web, visit >> https://lists.quantum-espresso.org/mailman/listinfo/users >> or, via email, send a message with subject or body 'help' to >> users-requ...@lists.quantum-espresso.org >> >> You can reach the person managing the list at >> users-ow...@lists.quantum-espresso.org >> >> When replying, please edit your Subject line so it is more specific >> than "Re: Contents of users digest..." >> >> >> Today's Topics: >> >> 1. phonon dispersion of alumina (Jakob Kraus) >> 2. Binary version of Qunatum Espresso 6.7 with mGGA library >> (SCAN) for WIndows 10 ? (Husak Michal) >> 3. Error (#29) in NEB calculation (sara bagheri) >> 4. vc-cp (Mohammad Moaddeli) >> 5. Ris: vc-cp (rbert...@sissa.it) >> 6. Re: phonon dispersion of alumina (Paolo Giannozzi) >> 7. Convergence not achieved after 100 iterations (Pooja Vyas) >> 8. Re: Error (#29) in NEB calculation (Paolo Giannozzi) >> >> >> ---------------------------------------------------------------------- >> >> Message: 1 >> Date: Mon, 12 Apr 2021 13:32:46 +0200 >> From: Jakob Kraus <jakob.kr...@physik.tu-freiberg.de> >> To: users@lists.quantum-espresso.org >> Subject: [QE-users] phonon dispersion of alumina >> Message-ID: >> <25317d50-bae5-bfe4-3ab9-45a6c1868...@physik.tu-freiberg.de> >> Content-Type: text/plain; charset=utf-8; format=flowed >> >> Dear QE users, >> >> >> I've tried calculating the phonon dispersion of alumina using the >> following input >> >> 1. SCF input >> >> &CONTROL >> ?? calculation????? = 'scf' >> ?? title??????????? = 'alumina_vib' >> ?? tstress????????? = .true. >> ?? tprnfor????????? = .true. >> ?? outdir?????????? = './' >> ?? prefix?????????? = 'alumina' >> ?? pseudo_dir?????? = '/home/kraus/theos_pp/pz.0.3.1/PSEUDOPOTENTIALS_NC' >> / >> &SYSTEM >> ?? ibrav??????????? = 4 >> ?? ecutwfc????????? = 190 >> ?? occupations????? = 'fixed' >> ?? nspin??????????? = 1 >> ?? ntyp???????????? = 2 >> ?? nat????????????? = 30 >> ?? celldm(1)??????? = 8.933132276630042 >> ?? celldm(3)??????? = 2.72579386149547 >> / >> &ELECTRONS >> ?? electron_maxstep = 300 >> ?? conv_thr???????? = 1e-08 >> ?? mixing_beta????? = 0.7 >> / >> >> >> ATOMIC_SPECIES >> Al 26.9815385 Al.pz-n-nc.UPF >> O 15.999 O.pz-nc.UPF >> >> K_POINTS automatic >> 3 3 3? 0 0 0 >> >> ATOMIC_POSITIONS angstrom >> Al 0.0000000000 0.0000000000 4.5343722600 >> Al 0.0000000000 0.0000000000 8.3510277400 >> Al 0.0000000000 0.0000000000 1.9083277400 >> Al 0.0000000000 0.0000000000 10.9770722600 >> Al 2.3636286361 1.3646143367 8.8294626420 >> Al 2.3636286361 1.3646143367 12.6461181220 >> Al 2.3636286361 1.3646143367 6.2034181220 >> Al 2.3636286361 1.3646143367 2.3867626420 >> Al -0.0000236360 2.7292696123 0.2392818780 >> Al -0.0000236360 2.7292696123 4.0559373580 >> Al -0.0000236360 2.7292696123 10.4986373580 >> Al -0.0000236360 2.7292696123 6.6819818780 >> O 1.4458644506 0.0000000000 3.2213500000 >> O 3.2813455494 0.0000000000 9.6640500000 >> O -0.7229322253 1.2521553446 3.2213500000 >> O -1.6406727747 2.8417286044 9.6640500000 >> O 1.6406727747 2.8417286044 3.2213500000 >> O 0.7229322253 1.2521553446 9.6640500000 >> O 3.8094930867 1.3646143367 7.5164403820 >> O 0.9177169134 1.3646143367 1.0737403820 >> O 1.6406727747 2.6168106202 7.5164403820 >> O 3.0865608614 0.1124589921 1.0737403820 >> O 1.6406491387 0.1124589921 7.5164403820 >> O 3.0865372253 2.6168106202 1.0737403820 >> O 1.4458880867 2.7292696123 11.8116596180 >> O -1.4458880866 2.7292696123 5.3689596180 >> O -0.7229558613 3.9814249569 11.8116596180 >> O 0.7229322253 1.4770733288 5.3689596180 >> O -0.7229322253 1.4770733288 11.8116596180 >> O 0.7229558614 3.9814249569 5.3689596180 >> >> >> 2. phonon input >> >> &INPUTPH >> ??? tr2_ph????? =?? 1.D-14 >> ??? prefix????? =?? 'alumina' >> ??? outdir????? =?? './' >> ??? fildyn????? =?? 'matdyn' >> ??? ldisp?????? =?? .true. >> ??? nq1???????? =?? 3 >> ??? nq2???????? =?? 3 >> ??? nq3???????? =?? 3 >> / >> >> >> While the SCF calculation went smoothly, I received the following error >> for the phonon calculation: >> >> >> ???? Alpha used in Ewald sum =?? 2.8000 >> ???? PHONON?????? :???? 20.92s CPU???? 39.41s WALL >> >> >> ???? Electric Fields Calculation >> >> >> >> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> ???? Error in routine davcio (30): >> ???? error writing file "./_ph0/alumina.ebar1" >> >> >> I'm very grateful for any help you can offer. >> >> >> Best regards, >> >> >> Jakob Kraus >> >> >> Institute of Theoretical Physics, TU Bergakademie Freiberg >> >> >> >> >> >> >> ------------------------------ >> >> Message: 2 >> Date: Mon, 12 Apr 2021 12:43:47 +0000 >> From: Husak Michal <michal.hu...@vscht.cz> >> To: "users@lists.quantum-espresso.org" >> <users@lists.quantum-espresso.org> >> Subject: [QE-users] Binary version of Qunatum Espresso 6.7 with mGGA >> library (SCAN) for WIndows 10 ? >> Message-ID: <198d88205c4f447fbffd236c5b888...@vscht.cz> >> Content-Type: text/plain; charset="iso-8859-1" >> >> Hi >> >> >> Can anybody give me access to Quantum Espresso 6.7 wit mGGA library linked >> >> (I need SCAN functional) ? >> >> I need binary compiled with Microsoft MPI working under Windows 10 ... >> >> >> I had failed to recompiled the code by cygwin64 environment myself ... >> >> I had found only 6.4.1 Quantum Espresso pre-compiled on internet ... >> >> >> Pleas, can anybody with more experiences with QE compilation under Win >> help ? >> >> >> Michal Husak >> >> >> ------------------------------ >> >> Message: 3 >> Date: Mon, 12 Apr 2021 18:22:02 +0430 >> From: sara bagheri <sarabagheri...@gmail.com> >> To: users@lists.quantum-espresso.org >> Subject: [QE-users] Error (#29) in NEB calculation >> Message-ID: >> <CAD2v=GdbfrP2jqEwZNm= >> daap7whmohcg0tinwak4mcj_k3q...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> Hello, >> I have a problem in NEB.x calculation. My input file is as follows: >> >> BEGIN >> BEGIN_PATH_INPUT >> &PATH >> restart_mode = 'from_scratch' >> string_method = 'neb', >> nstep_path = 20, >> ds = 2.D0, >> opt_scheme = "broyden", >> num_of_images = 4, >> k_max = 1.5D0 >> k_min = 0.5D0 >> CI_scheme = "auto", >> path_thr = 0.1D0, >> first_last_opt = .true., >> minimum_image = .true., >> / >> END_PATH_INPUT >> BEGIN_ENGINE_INPUT >> &CONTROL >> prefix = 'neb', >> outdir = 'tmp', >> pseudo_dir = '/pseudo', >> / >> &SYSTEM >> ibrav = 4, >> celldm(1) = 12.260751782, >> celldm(3) = 3.0825615905, >> nat = 9, >> ntyp = 3, >> ecutwfc = 50.0, >> ecutrho = 225, >> occupations ='smearing', >> smearing ='gaussian', >> degauss =0.01, >> / >> &ELECTRONS >> mixing_beta=0.7 >> conv_thr=1.0d-8 >> electron_maxstep=100 >> / >> &IONS >> / >> ATOMIC_SPECIES >> X 1 X.pbe-n-kjpaw_psl.1.0.0.UPF >> Y 2 Y.pbe-spn-kjpaw_psl.1.0.0.UPF >> Z 3 Z.pbe-spn-kjpaw_psl.1.0.0.UPF >> >> BEGIN_POSITIONS >> FIRST_IMAGE >> ATOMIC_POSITIONS { angstrom } >> X -0.0000000000 1.8866545407 7.7523092888 >> X -1.6101631625 4.6755389462 7.7523092888 >> X 1.6101631625 4.6755389462 7.7523092888 >> X 3.2440539230 1.8729554050 7.7406259341 >> Y 0.0000000000 3.7459108110 9.4066138286 >> Y 1.6044473778 0.9263281243 9.4077664654 >> Y 3.2440539230 3.7662099664 9.4077664654 >> Y 4.8836604682 0.9263281243 9.4077664654 >> Z 3.2440539230 1.8729554050 10.7787668709 >> INTERMEDIATE_IMAGE >> ATOMIC_POSITIONS { angstrom } >> X 0.0000000000 1.8501505760 7.7123609984 >> X -1.6417765232 4.6937909285 7.7123609984 >> X 1.6417765232 4.6937909285 7.7123609984 >> X 3.2440539230 1.8729554050 7.7268056148 >> Y 0.0000000000 3.7459108110 9.3180627961 >> Y 1.6213362026 0.9360788919 9.3827750051 >> Y 3.2440539230 3.7467084312 9.3827750051 >> Y 4.8667716434 0.9360788919 9.3827750051 >> Z 0.0000000000 3.7459108110 11.4861373284 >> LAST_IMAGE >> ATOMIC_POSITIONS { angstrom } >> X 0.0125417317 1.8717262287 7.7502476656 >> X -1.6272333300 4.7118999482 7.7502476656 >> X 1.6272333300 4.6974180038 7.7381289221 >> X 3.2419249273 1.8717262287 7.7502476656 >> Y -0.0174767989 3.7478441683 9.4024638512 >> Y 1.6272333300 0.9394836000 9.4015449134 >> Y 3.2719434579 3.7478441683 9.4024638512 >> Y 4.8816999880 0.9596640691 9.4024638512 >> Z 1.6272333300 4.6974180038 10.7679378388 >> END_POSITIONS >> K_POINTS { automatic } >> 8 8 1 0 0 0 >> END_ENGINE_INPUT >> END >> >> and I got the following error: >> >> ------------------------------ iteration 2 >> ------------------------------ >> >> tcpu = 7104.3 self-consistency for image 1 >> tcpu = 7785.2 self-consistency for image 2 >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine read_wfc (29): >> cannot open restart file tmp/Mxene_2/Mxene.save/wfc14 for reading >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> When I checked the address mentioned in the error, 13 files were created >> (wfc1-wfc13) but wfc14 was not created. >> >> Can anyone tell me what the problem is? >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210412/503d7812/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 4 >> Date: Tue, 13 Apr 2021 09:25:37 +0430 >> From: Mohammad Moaddeli <mohammad.moadd...@gmail.com> >> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> >> Subject: [QE-users] vc-cp >> Message-ID: >> < >> canfjyhqext0odyj4bmf0pk1fumubstx7kage5eucogsdwmg...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> Dear all, >> >> I am trying to relax a large structure (about 100 atoms) containing >> organic >> molecules. Since vc-relax using the BFGS algorithm takes a long time to >> converge, I want to relax the structure using the Car-Parrinello method >> (QE_6.7). I am wondering if the following procedure is correct: >> >> *1) electron relaxation:* >> &control >> calculation = 'cp' >> restart_mode = 'from_scratch' >> nstep=10000, iprint=10, isave=100, >> etot_conv_thr=1.d-7, >> ekin_conv_thr=1.d-7, >> dt=1.0, >> ndr=50, ndw=50, >> / >> &system >> ecutwfc = 40, ecutrho = 300, >> nr1b=20, nr2b=20, nr3b=20, >> / >> &electrons >> electron_dynamics='damp', electron_damping=0.05, >> emass=300, >> orthogonalization='ortho', ortho_eps=1.d-11, ortho_max=200, >> conv_thr = 1.0D-6, >> / >> &ions >> ion_dynamics = 'none' >> / >> &cell >> cell_dynamics = 'none' >> / >> ...................................................... >> >> *2) random displacement:* >> &control >> calculation = 'cp' >> restart_mode = 'restart' >> nstep=10000, iprint=10, isave=100, >> etot_conv_thr=1.d-7, >> ekin_conv_thr=1.d-7, >> dt=1.0, >> ndr=50, ndw=51, >> / >> &system >> ecutwfc = 40, ecutrho = 300, >> nr1b=20, nr2b=20, nr3b=20, >> / >> &electrons >> electron_dynamics='damp', electron_damping=0.05, >> emass=300, >> orthogonalization='ortho', ortho_eps=1.d-11, ortho_max=200, >> conv_thr = 1.0D-6, >> / >> &ions >> ion_dynamics = 'none' >> tranp = .true. >> amprp = 0.03, >> / >> &cell >> cell_dynamics = 'none' >> / >> ...................................................... >> >> *3) running vc-cp including ion_dinamics and cell_dynamics:* >> &control >> calculation = 'vc-cp' >> restart_mode = 'reset_counters' >> nstep=500000, iprint=10, isave=100, >> etot_conv_thr=1.d-7, >> ekin_conv_thr=1.d-7, >> dt=5.0, >> ndr=51, ndw=52, >> / >> &system >> ecutwfc = 30, ecutrho = 200, >> nr1b=20, nr2b=20, nr3b=20, >> / >> &electrons >> electron_dynamics = 'verlet' >> emass=700, >> orthogonalization='ortho', >> conv_thr = 1.0D-6, >> / >> &ions >> ion_dynamics = 'verlet' >> ion_velocities = 'zero' >> / >> &cell >> cell_dynamics = 'damp-pr' >> cell_dofree = 'xyz' >> / >> >> I ran three inputs based on the above steps, but the kinetic energy is >> rising. I ran an scf using pw.x with the positions/cell_parameters at 0th, >> 1000th, 2000th and ... NFIs, but total_energy and total_force is rising. >> >> Any help will be greatly appreciated. >> >> Best regards, >> >> Mohammad Moaddeli >> ShirazU >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210413/cf7f4bfa/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 5 >> Date: Tue, 13 Apr 2021 08:14:18 +0200 >> From: "rbert...@sissa.it" <rbert...@sissa.it> >> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> >> Subject: [QE-users] Ris: vc-cp >> Message-ID: <20210413061420.2dc601...@smtp.sissa.it> >> Content-Type: text/plain; charset="us-ascii" >> >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210413/0554cef6/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 6 >> Date: Tue, 13 Apr 2021 08:55:35 +0200 >> From: Paolo Giannozzi <p.gianno...@gmail.com> >> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> >> Subject: Re: [QE-users] phonon dispersion of alumina >> Message-ID: >> < >> capmgbcuor0gx_ftk1jnxrjnbevfa_pvu1+iosjs4rfm6g26...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> On Mon, Apr 12, 2021 at 1:33 PM Jakob Kraus < >> jakob.kr...@physik.tu-freiberg.de> wrote: >> >> Error in routine davcio (30): >> > error writing file "./_ph0/alumina.ebar1" >> > >> >> can't reproduce your problem. Verify that you have writing permissions and >> enough disk space. >> >> Paolo >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210413/8f0ff940/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 7 >> Date: Tue, 13 Apr 2021 12:26:49 +0530 >> From: Pooja Vyas <poojavyas...@gmail.com> >> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> >> Subject: [QE-users] Convergence not achieved after 100 iterations >> Message-ID: >> < >> ca+epednkv-xkrrfjyzedjqkzm4naebzza6nfw5n354f3dcm...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> Dear users, >> I'm trying to do scf calculation of teragonal I4/mcm CaSiO3. Following is >> my input. The parameters A and C as well as atomic positions are taken >> from >> materials project https://materialsproject.org/materials/mp-3387/ . >> However, energy doesn't converge after 100 iterations. >> >> &control >> calculation = 'scf', >> prefix = '5.115_5.115_2_40' >> tprnfor=.true. >> tstress=.true. >> outdir = '/home/nkb/QE/qe6.5/PW/examples/example01/CaSiO3_tetragonal/' >> pseudo_dir = '/home/nkb/QE/qe6.5/pseudo/' >> / >> &system >> ibrav = 7, >> A=5.115 >> C=5.115 >> nat = 10, >> ntyp = 3, >> ecutwfc = 40, >> / >> &electrons >> diagonalization='david' >> mixing_mode = 'plain' >> mixing_beta = 0.7 >> conv_thr = 1.0d-12 >> / >> >> ATOMIC_SPECIES >> >> Ca 40.078 Ca.pbe-spn-kjpaw_psl.1.0.0.UPF >> Si 28.0855 Si.pbe-n-kjpaw_psl.1.0.0.UPF >> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF >> >> ATOMIC_POSITIONS {crystal} >> Ca 0.250 0.750 0.500 >> Ca 0.750 0.250 0.500 >> Si 0.000 0.000 0.000 >> Si 0.500 0.500 0.000 >> O 0.222 0.722 0.9441 >> O 0.250 0.250 0.000 >> O 0.278 0.222 0.500 >> O 0.722 0.778 0.500 >> O 0.750 0.750 0.000 >> O 0.778 0.278 0.0559 >> >> K_POINTS (automatic) >> 2 2 2 1 1 1 >> >> Can anyone let me know what's wrong with my input. Any kind of help is >> appreciated. >> Thanks. >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210413/3b61b079/attachment-0001.html >> > >> >> ------------------------------ >> >> Message: 8 >> Date: Tue, 13 Apr 2021 08:59:46 +0200 >> From: Paolo Giannozzi <p.gianno...@gmail.com> >> To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> >> Subject: Re: [QE-users] Error (#29) in NEB calculation >> Message-ID: >> <CAPMgbCvW8fhvd2ZQb7EcGzJ9= >> vr0zx2pfygk-9suzqqc1n-...@mail.gmail.com> >> Content-Type: text/plain; charset="utf-8" >> >> On Mon, Apr 12, 2021 at 3:52 PM sara bagheri <sarabagheri...@gmail.com> >> wrote >> >> Can anyone tell me what the problem is? >> > >> >> no, nobody can tell anything without trying first to reproduce the error >> (provided it is reproducible) >> >> Paolo >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> -------------- next part -------------- >> An HTML attachment was scrubbed... >> URL: < >> http://lists.quantum-espresso.org/pipermail/users/attachments/20210413/b00032d9/attachment-0001.html >> > >> >> ------------------------------ >> >> Subject: Digest Footer >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> ------------------------------ >> >> End of users Digest, Vol 165, Issue 10 >> ************************************** >> > > > -- > > Anish Das > > M.Tech. (Materials science and Engineering) > > Materials science centre > > IIT Kharagpur, India > > Mob. +91-9800420192 > > email id: anishda...@gmail.com > > Google Scholar: https://goo.gl/d2hW9u > > ResearchGate: *https://goo.gl/MY55ee <https://goo.gl/MY55ee>* > > LinkedIn: https://goo.gl/2ckhSB > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
5.115_5.115_2_40scf.out
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