Ah, it's visible in the picture: 6.4. What happens with newer versions? Paolo
On Mon, Mar 15, 2021 at 4:29 PM Paolo Giannozzi <p.gianno...@gmail.com> wrote: > QE version? > > P. > > On Sun, Mar 14, 2021 at 8:48 PM Oskar Cheong <oskarche...@gmail.com> > wrote: > >> Hello QE Team, >> thank you for this nice forum here. I have an issue when restarting with >> CI-NEB. >> 1. Usually I start out with NEB with "no-CI". Then after this calculation >> converges, I restart my calculation with the same input script and switch >> to "auto" and restart my CI-NEB. However, oftentimes convergence is not >> reached. >> I tried to follow the rules here with running "no-CI" then "auto". Can >> you maybe tell me how to properly start my CI-NEB ("auto") when my previous >> NEB calculation without CI has converged? >> >> >> 2. Also, I am not sure whether it is a bug or something, but when I >> manually restart my calculation of NEB, I usually take the structure from >> .crd file and copy and paste it in the input file. When I have only Final >> and Last image, the simulation runs smoothly, but whenever I paste the >> coordinates for intermediate images inside the input file, I get an error >> message: >> >> "xml_AddCharacter: Invalid character in chars" >> >> [image: image.png] >> >> I realised it only happens when I include intermediate images. Please >> find my input file below. >> >> BEGIN >> BEGIN_PATH_INPUT >> &PATH >> restart_mode = 'from_scratch' >> string_method = 'neb', >> nstep_path = 1000, >> ds = 1.D0, >> opt_scheme = "broyden", >> num_of_images = 5, >> CI_scheme = "no-CI", >> path_thr = 0.05D0, >> / >> END_PATH_INPUT >> BEGIN_ENGINE_INPUT >> &CONTROL >> prefix = 'Pt' >> pseudo_dir = './' >> outdir = './' >> etot_conv_thr = 1.0e-4 >> forc_conv_thr = 1.0e-3 >> disk_io = 'low' >> tstress = .true. >> tprnfor = .true. >> max_seconds = 85000 >> / >> &SYSTEM >> ibrav = 0 >> nat = 50 >> ntyp = 3 >> ecutwfc = 50.0 >> ecutrho = 200.0 >> input_DFT = 'pbe' >> occupations = 'smearing' >> smearing = 'gaussian' >> degauss = 0.02 >> nosym = .true. >> / >> &ELECTRONS >> diagonalization = 'david' >> electron_maxstep= 1000 >> conv_thr = 1.0e-6 >> mixing_beta = 0.3 >> / >> &IONS >> / >> ATOMIC_SPECIES >> Pt 195.084 Pt.pbe-n-kjpaw_psl.1.0.0.UPF >> H 1.0 H.pbe-kjpaw_psl.1.0.0.UPF >> C 12.01 C.pbe-n-kjpaw_psl.1.0.0.UPF >> BEGIN_POSITIONS >> FIRST_IMAGE >> ATOMIC_POSITIONS (angstrom) >> Pt 0.0000 0.0000 10.0000 0 0 0 >> Pt 5.6286 4.8745 10.0000 0 0 0 >> Pt 2.8143 0.0000 10.0000 0 0 0 >> Pt 5.6286 0.0000 10.0000 0 0 0 >> Pt 4.2214 2.4372 10.0000 0 0 0 >> Pt 7.0357 2.4372 10.0000 0 0 0 >> Pt 2.8143 4.8745 10.0000 0 0 0 >> Pt 1.4071 2.4372 10.0000 0 0 0 >> Pt 8.4429 4.8745 10.0000 0 0 0 >> Pt 9.8500 4.0621 12.2979 0 0 0 >> Pt 5.6286 6.4993 12.2979 0 0 0 >> Pt 8.4429 1.6248 12.2979 0 0 0 >> Pt 11.2571 6.4993 12.2979 0 0 0 >> Pt 5.6286 1.6248 12.2979 0 0 0 >> Pt 8.4429 6.4993 12.2979 0 0 0 >> Pt 2.8143 1.6248 12.2979 0 0 0 >> Pt 4.2214 4.0621 12.2979 0 0 0 >> Pt 7.0357 4.0621 12.2979 0 0 0 >> Pt 8.4424 3.2667 14.5822 >> Pt 7.0409 0.8263 14.5649 >> Pt 9.8552 5.7001 14.5651 >> Pt 7.0411 5.6948 14.5830 >> Pt 5.6399 3.2666 14.5824 >> Pt 1.4165 0.8282 14.5828 >> Pt 4.2229 0.8285 14.5835 >> Pt 2.8202 3.2588 14.5832 >> Pt 4.2271 5.7002 14.5650 >> Pt 7.0467 2.4820 16.8783 >> Pt 2.8256 0.0388 16.8723 >> Pt 9.8689 2.4600 16.8700 >> Pt 4.2233 2.4598 16.8727 >> Pt 11.2686 4.9020 16.8360 >> Pt 8.4525 0.0273 16.8355 >> Pt 8.4391 4.8946 16.8781 >> Pt 5.6404 0.0271 16.8358 >> Pt 5.6542 4.8941 16.8779 >> Pt 5.6349 6.5377 19.1512 >> Pt 8.4521 1.6570 19.1532 >> Pt 4.2344 4.1074 19.1533 >> Pt 8.4664 6.5378 19.1528 >> Pt 9.8694 4.1084 19.1508 >> Pt 2.8266 1.6633 19.2737 >> Pt 5.6474 1.6560 19.1529 >> Pt 7.0514 4.1010 19.3651 >> Pt 11.2724 6.5376 19.1503 >> C 7.0593 4.1235 21.4390 >> H 6.6870 3.1544 21.7906 >> H 6.4055 4.9377 21.7729 >> H 8.0899 4.2906 21.7738 >> H 2.8009 1.6863 20.8320 >> INTERMEDIATE_IMAGE >> ATOMIC_POSITIONS (angstrom) >> Pt 0.0000 0.0000 10.0000 0 0 0 >> Pt 5.6286 4.8745 10.0000 0 0 0 >> Pt 2.8143 0.0000 10.0000 0 0 0 >> Pt 5.6286 0.0000 10.0000 0 0 0 >> Pt 4.2214 2.4372 10.0000 0 0 0 >> Pt 7.0357 2.4372 10.0000 0 0 0 >> Pt 2.8143 4.8745 10.0000 0 0 0 >> Pt 1.4071 2.4372 10.0000 0 0 0 >> Pt 8.4429 4.8745 10.0000 0 0 0 >> Pt 9.8500 4.0621 12.2979 0 0 0 >> Pt 5.6286 6.4993 12.2979 0 0 0 >> Pt 8.4429 1.6248 12.2979 0 0 0 >> Pt 11.2571 6.4993 12.2979 0 0 0 >> Pt 5.6286 1.6248 12.2979 0 0 0 >> Pt 8.4429 6.4993 12.2979 0 0 0 >> Pt 2.8143 1.6248 12.2979 0 0 0 >> Pt 4.2214 4.0621 12.2979 0 0 0 >> Pt 7.0357 4.0621 12.2979 0 0 0 >> Pt 8.4141 3.2483 14.5861 >> Pt 7.0133 0.8085 14.5661 >> Pt 9.8251 5.6857 14.5588 >> Pt 7.0148 5.6788 14.5815 >> Pt 5.6076 3.2535 14.5982 >> Pt 1.3842 0.8086 14.5708 >> Pt 4.1985 0.8056 14.5643 >> Pt 2.7930 3.2473 14.5781 >> Pt 4.1987 5.6808 14.5769 >> Pt 6.9773 2.4386 16.8820 >> Pt 2.7560 -0.0205 16.8413 >> Pt 9.7939 2.4225 16.8466 >> Pt 4.1652 2.4279 16.8563 >> Pt 11.2060 4.8590 16.8503 >> Pt 8.3853 -0.0149 16.8380 >> Pt 8.3659 4.8515 16.8725 >> Pt 5.5726 -0.0186 16.8319 >> Pt 5.5641 4.8410 16.9151 >> Pt 5.5255 6.4711 19.1482 >> Pt 8.3481 1.5834 19.1454 >> Pt 4.0918 4.0054 19.2558 >> Pt 8.3500 6.4687 19.1465 >> Pt 9.7381 4.0371 19.1386 >> Pt 2.7095 1.5688 19.1462 >> Pt 5.5319 1.5725 19.1376 >> Pt 6.9307 4.0270 19.3367 >> Pt 11.1608 6.4682 19.1422 >> C 6.8583 3.9836 21.4053 >> H 6.5185 2.9866 21.7101 >> H 6.1451 4.7483 21.7328 >> H 7.8653 4.1902 21.7836 >> H 3.6773 3.6911 20.7378 >> INTERMEDIATE_IMAGE >> ATOMIC_POSITIONS (angstrom) >> Pt 0.0000 0.0000 10.0000 0 0 0 >> Pt 5.6286 4.8745 10.0000 0 0 0 >> Pt 2.8143 0.0000 10.0000 0 0 0 >> Pt 5.6286 0.0000 10.0000 0 0 0 >> Pt 4.2214 2.4372 10.0000 0 0 0 >> Pt 7.0357 2.4372 10.0000 0 0 0 >> Pt 2.8143 4.8745 10.0000 0 0 0 >> Pt 1.4071 2.4372 10.0000 0 0 0 >> Pt 8.4429 4.8745 10.0000 0 0 0 >> Pt 9.8500 4.0621 12.2979 0 0 0 >> Pt 5.6286 6.4993 12.2979 0 0 0 >> Pt 8.4429 1.6248 12.2979 0 0 0 >> Pt 11.2571 6.4993 12.2979 0 0 0 >> Pt 5.6286 1.6248 12.2979 0 0 0 >> Pt 8.4429 6.4993 12.2979 0 0 0 >> Pt 2.8143 1.6248 12.2979 0 0 0 >> Pt 4.2214 4.0621 12.2979 0 0 0 >> Pt 7.0357 4.0621 12.2979 0 0 0 >> Pt 8.4102 3.2602 14.6085 >> Pt 7.0106 0.8187 14.5759 >> Pt 9.8225 5.6907 14.5789 >> Pt 7.0109 5.6872 14.6128 >> Pt 5.6064 3.2578 14.6093 >> Pt 1.3842 0.8170 14.5906 >> Pt 4.1992 0.8165 14.5753 >> Pt 2.7894 3.2548 14.5904 >> Pt 4.1955 5.6933 14.5844 >> Pt 6.9707 2.4663 16.9214 >> Pt 2.7473 0.0084 16.8889 >> Pt 9.7841 2.4485 16.8785 >> Pt 4.1589 2.4561 16.8841 >> Pt 11.1926 4.8823 16.8725 >> Pt 8.3829 0.0066 16.8737 >> Pt 8.3528 4.8704 16.9403 >> Pt 5.5612 0.0067 16.8507 >> Pt 5.5777 4.8796 16.9353 >> Pt 5.5502 6.5265 19.2549 >> Pt 8.3390 1.6382 19.1927 >> Pt 4.1071 4.0748 19.2476 >> Pt 8.3399 6.5025 19.1953 >> Pt 9.7346 4.0696 19.2030 >> Pt 2.7113 1.6442 19.1905 >> Pt 5.5200 1.6151 19.1754 >> Pt 6.9054 4.0190 19.5666 >> Pt 11.1242 6.5227 19.1640 >> C 6.5607 3.7858 21.6460 >> H 6.2171 2.7608 21.8439 >> H 5.8173 4.4829 22.0581 >> H 7.5293 3.9692 22.1189 >> H 4.8384 5.3756 20.3119 >> INTERMEDIATE_IMAGE >> ATOMIC_POSITIONS (angstrom) >> Pt 0.0000 0.0000 10.0000 0 0 0 >> Pt 5.6286 4.8745 10.0000 0 0 0 >> Pt 2.8143 0.0000 10.0000 0 0 0 >> Pt 5.6286 0.0000 10.0000 0 0 0 >> Pt 4.2214 2.4372 10.0000 0 0 0 >> Pt 7.0357 2.4372 10.0000 0 0 0 >> Pt 2.8143 4.8745 10.0000 0 0 0 >> Pt 1.4071 2.4372 10.0000 0 0 0 >> Pt 8.4429 4.8745 10.0000 0 0 0 >> Pt 9.8500 4.0621 12.2979 0 0 0 >> Pt 5.6286 6.4993 12.2979 0 0 0 >> Pt 8.4429 1.6248 12.2979 0 0 0 >> Pt 11.2571 6.4993 12.2979 0 0 0 >> Pt 5.6286 1.6248 12.2979 0 0 0 >> Pt 8.4429 6.4993 12.2979 0 0 0 >> Pt 2.8143 1.6248 12.2979 0 0 0 >> Pt 4.2214 4.0621 12.2979 0 0 0 >> Pt 7.0357 4.0621 12.2979 0 0 0 >> Pt 8.4305 3.2508 14.5722 >> Pt 7.0230 0.8148 14.5726 >> Pt 9.8366 5.6879 14.5742 >> Pt 7.0227 5.6893 14.5706 >> Pt 5.6151 3.2512 14.5706 >> Pt 1.3944 0.8146 14.5741 >> Pt 4.2078 0.8144 14.5730 >> Pt 2.8009 3.2509 14.5733 >> Pt 4.2078 5.6892 14.5707 >> Pt 7.0068 2.4400 16.8435 >> Pt 2.7869 0.0036 16.8479 >> Pt 9.8213 2.4413 16.8508 >> Pt 4.1928 2.4402 16.8458 >> Pt 11.2279 4.8799 16.8461 >> Pt 8.4120 0.0034 16.8465 >> Pt 8.4151 4.8796 16.8450 >> Pt 5.6003 0.0026 16.8462 >> Pt 5.5990 4.8798 16.8401 >> Pt 5.5828 6.5149 19.1386 >> Pt 8.3984 1.6290 19.1485 >> Pt 4.1672 4.0682 19.1352 >> Pt 8.3990 6.5087 19.1505 >> Pt 9.8071 4.0690 19.1506 >> Pt 2.7688 1.6308 19.1515 >> Pt 5.5826 1.6261 19.1406 >> Pt 7.0016 4.0676 19.1287 >> Pt 11.2110 6.5069 19.1534 >> C 5.9976 3.9723 22.2288 >> H 5.8501 2.8885 22.2957 >> H 5.7225 4.4577 23.1708 >> H 7.0530 4.1843 22.0080 >> H 5.3524 4.3885 21.4312 >> LAST_IMAGE >> ATOMIC_POSITIONS (angstrom) >> Pt 0.0000 0.0000 10.0000 0 0 0 >> Pt 5.6286 4.8745 10.0000 0 0 0 >> Pt 2.8143 0.0000 10.0000 0 0 0 >> Pt 5.6286 0.0000 10.0000 0 0 0 >> Pt 4.2214 2.4372 10.0000 0 0 0 >> Pt 7.0357 2.4372 10.0000 0 0 0 >> Pt 2.8143 4.8745 10.0000 0 0 0 >> Pt 1.4071 2.4372 10.0000 0 0 0 >> Pt 8.4429 4.8745 10.0000 0 0 0 >> Pt 9.8500 4.0621 12.2979 0 0 0 >> Pt 5.6286 6.4993 12.2979 0 0 0 >> Pt 8.4429 1.6248 12.2979 0 0 0 >> Pt 11.2571 6.4993 12.2979 0 0 0 >> Pt 5.6286 1.6248 12.2979 0 0 0 >> Pt 8.4429 6.4993 12.2979 0 0 0 >> Pt 2.8143 1.6248 12.2979 0 0 0 >> Pt 4.2214 4.0621 12.2979 0 0 0 >> Pt 7.0357 4.0621 12.2979 0 0 0 >> Pt 8.4390 3.2543 14.5731 >> Pt 7.0340 0.8180 14.5743 >> Pt 9.8480 5.6929 14.5760 >> Pt 7.0318 5.6924 14.5729 >> Pt 5.6258 3.2563 14.5732 >> Pt 1.4047 0.8174 14.5738 >> Pt 4.2180 0.8184 14.5750 >> Pt 2.8131 3.2544 14.5737 >> Pt 4.2201 5.6924 14.5733 >> Pt 7.0293 2.4476 16.8501 >> Pt 2.8088 0.0096 16.8500 >> Pt 9.8450 2.4476 16.8501 >> Pt 4.2177 2.4477 16.8515 >> Pt 11.2526 4.8845 16.8496 >> Pt 8.4380 0.0097 16.8503 >> Pt 8.4375 4.8843 16.8482 >> Pt 5.6236 0.0107 16.8517 >> Pt 5.6234 4.8842 16.8531 >> Pt 5.6212 6.5127 19.1603 >> Pt 8.4346 1.6377 19.1600 >> Pt 4.2147 4.0756 19.1648 >> Pt 8.4353 6.5124 19.1601 >> Pt 9.8424 4.0765 19.1600 >> Pt 2.8077 1.6374 19.1611 >> Pt 5.6214 1.6401 19.1611 >> Pt 7.0275 4.0754 19.1641 >> Pt 11.2500 6.5125 19.1618 >> C 5.5680 4.0330 23.0743 >> H 5.1554 3.0796 22.7232 >> H 5.4764 4.0926 24.1657 >> H 6.6254 4.1001 22.7906 >> H 5.0131 4.8607 22.6148 >> END_POSITIONS >> >> CELL_PARAMETERS angstrom >> 8.44285496736738 0.00000000000000 0.00000000000000 >> 4.22142748368369 7.31172688220779 0.00000000000000 >> 0.00000000000000 0.00000000000000 29.19141628549884 >> >> K_POINTS (automatic) >> 4 4 1 0 0 0 >> END_ENGINE_INPUT >> END >> >> >> >> >> Thank you for your help. >> >> >> Kind regards, >> >> Oskar >> >> _______________________________________________ >> 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 > > > > -- > 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 > > -- 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
_______________________________________________ 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