<div dir="ltr">Hello Paolo,<div>its version 6.4. The newer versions I have not compiled yet, but once I do that I will let you know asap.</div><div><br></div><div>Towards the first question I asked: </div><div><div>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. </div><div>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?</div><div><br></div><div>Do I do something wrong here by using the .crd file? I read somewhere in the threads that for CI-NEB calculation ("auto") I should not restart my converged NEB ("no-CI"). Is that correct? What is the correct procedure here? </div><div><br></div><div>Kind regards,</div><div>Oskar</div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 15, 2021 at 4:32 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Ah, it's visible in the picture: 6.4. What happens with newer versions?<br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Mar 15, 2021 at 4:29 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>QE version?</div><div><br></div><div>P.<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Mar 14, 2021 at 8:48 PM Oskar Cheong <<a href="mailto:oskarcheong@gmail.com" target="_blank">oskarcheong@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello QE Team,<div>thank you for this nice forum here. I have an issue when restarting with CI-NEB.</div><div>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. </div><div>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?</div><div><br></div><div><br></div><div>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:</div><div><br></div><div>"xml_AddCharacter: Invalid character in chars"</div><div><br></div><div><img src="cid:ii_km9kibyf0" alt="image.png" width="542" height="151"><br></div><div><br></div><div>I realised it only happens when I include intermediate images. Please find my input file below.</div><div><br></div><div><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)">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</pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><br></pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><br></pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><br></pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)">Thank you for your help.</pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)"><br></pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)">Kind regards,</pre><pre style="font-family:courier,"courier new",monospace;font-size:14px;white-space:pre-wrap;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0)">Oskar </pre></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>