Dear Jibiao Li, Your unit cell is too small, when ESM is activated the cell goes from -c/2 to c/2, which in your case is approximately -7 Bohr to 7 Bohr if I am not mistaken.
You should also have a look at your k-points (c axis), I think you will also get an error about that. Best regards, Tom Demeyere On 19 Sep 2022, at 12:54, Jibiao Li <[email protected]<mailto:[email protected]>> wrote: CAUTION: This e-mail originated outside the University of Southampton. Dear all, I try to relax a structure with ESM, but I got an error below number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000 k( 2) = ( 0.0000000 0.0000000 0.4993936), wk = 0.2500000 k( 3) = ( 0.0000000 0.0000000 -0.9987873), wk = 0.1250000 k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.4993936), wk = 0.2500000 k( 6) = ( 0.0000000 -0.5773503 -0.9987873), wk = 0.1250000 k( 7) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 8) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.1250000 k( 9) = ( 0.5000000 -0.2886751 0.4993936), wk = 0.2500000 k( 10) = ( -0.5000000 -0.2886751 0.4993936), wk = 0.2500000 k( 11) = ( 0.5000000 -0.2886751 -0.9987873), wk = 0.1250000 k( 12) = ( -0.5000000 -0.2886751 -0.9987873), wk = 0.1250000 Dense grid: 1344013 G-vectors FFT dimensions: ( 192, 192, 96) Smooth grid: 389147 G-vectors FFT dimensions: ( 120, 120, 60) Estimated max dynamical RAM per process > 377.41 MB Estimated total dynamical RAM > 11.79 GB %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine esm_check (1): incorrect atomic position for ESM %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... I examined the whole input file, but found no mistakes. The input file is shown below and included as the attachment. Any idea to crack this problem? &CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/PAW' , prefix = 'bt' , nstep = 199, tstress = .true. , tprnfor = .true. , lfcp = .TRUE., / &SYSTEM ibrav = 4, celldm(1) = 28.03332990783, celldm(3) = 0.5006071, nat = 80, ntyp = 4, ecutwfc = 45 , ecutrho = 411 , input_dft = 'sla+pw+ggx+vdw1' , occupations = 'smearing' , degauss = 0.02D0 , smearing = 'methfessel-paxton' , assume_isolated = 'esm', esm_bc = 'bc3', / &ELECTRONS electron_maxstep = 299, mixing_beta = 0.2D0 , diagonalization = 'david' , / &IONS ion_dynamics = 'bfgs' , / &CELL / &FCP fcp_mu = -5.219576, fcp_dynamics = 'bfgs', fcp_tempw = 1, freeze_all_atoms= .FALSE., / ATOMIC_SPECIES Br 79.9100 Br.pbe-dn-kjpaw_psl.1.0.0.UPF F 18.9980 F.pbe-n-kjpaw_psl.1.0.0.UPF P 30.9740 P.pbe-nl-kjpaw_psl.1.0.0.UPF C 12.0100 C.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom Br 4.8857064708 11.7768394079 3.9407468281 F 3.8197174274 4.4597110794 4.7181716817 F 6.1744957101 4.3394270012 4.7152037304 F 4.8931069224 2.3705875468 4.5561838920 P 4.9650890846 3.8015572354 3.7192840419 F 3.7566375831 3.2595433439 2.7242934995 F 6.1097595794 3.1430454823 2.7198097728 F 5.0367554331 5.2311497524 2.8808884101 C 0.0000000000 0.0000000000 0.0000000000 0 0 0 C 1.2361900607 0.7170517096 -0.0138171839 C 2.4745523828 0.0073581771 -0.0448272197 C 3.7101907474 0.7241136134 -0.0572176935 C 4.9461994089 0.0101040361 -0.0863797199 C 6.1820578624 0.7251457619 -0.0828109698 C 7.4176619616 0.0089705107 -0.0883946780 C 8.6551903712 0.7202023957 -0.0603186182 C 9.8909505105 0.0053753049 -0.0427731456 C 11.1279529839 0.7166862952 -0.0121655509 C 12.3628679472 0.0029247779 -0.0025228560 C 13.5985969881 0.7147863623 0.0110001690 C -1.2342764689 2.1429530459 0.0181043859 C 0.0024003497 2.8577643822 0.0204839124 C 1.2401865535 2.1458894037 0.0013599653 C 2.4761630563 2.8595809474 0.0015451766 C 3.7122363408 2.1496027948 -0.0273663690 C 4.9464737546 2.8630747660 -0.0146793099 C 6.1806980931 2.1502829260 -0.0463756610 C 7.4161500403 2.8612203653 -0.0218290368 C 8.6518314190 2.1481555526 -0.0336305043 C 9.8901607936 2.8587098803 -0.0048730476 C 11.1267472325 2.1438196754 0.0019971875 C 12.3636445079 2.8569763878 0.0200815823 C -2.4711937241 4.2853488039 0.0249202360 C -1.2338369649 4.9991066858 0.0365309494 C 0.0032481085 4.2854945862 0.0352579279 C 1.2415393747 4.9980020840 0.0529725484 C 2.4769033437 4.2857833200 0.0429444112 C 3.7119127277 4.9978396952 0.0675414101 C 4.9462507117 4.2856397140 0.0404226256 C 6.1801544254 4.9984549476 0.0632981383 C 7.4150498301 4.2864649840 0.0325796465 C 8.6507650586 4.9981049219 0.0451196154 C 9.8889676933 4.2857170240 0.0212735505 C 11.1261803200 4.9991355997 0.0312193338 C -3.7077605676 6.4273122556 0.0502024657 C -2.4707707909 7.1413755217 0.0579266693 C -1.2338320314 6.4271914837 0.0527292585 C 0.0035270392 7.1403619794 0.0751485318 C 1.2400808211 6.4260958758 0.0786314435 C 2.4766161323 7.1389471757 0.1093129145 C 3.7110817006 6.4224940502 0.1055736985 C 4.9461572831 7.1379282005 0.1291761472 C 6.1814691185 6.4227956617 0.1076923856 C 7.4164285695 7.1381818651 0.1180161778 C 8.6530876314 6.4255094881 0.0820559688 C 9.8895104371 7.1400398116 0.0808612137 C -4.9443461491 8.5682115418 0.1112338937 C -3.7077546465 9.2834166091 0.1054738699 C -2.4708750334 8.5694590592 0.0812215343 C -1.2340998158 9.2837141630 0.0935732776 C 0.0026467008 8.5687481228 0.0961884153 C 1.2390053120 9.2823526931 0.1257256553 C 2.4752913601 8.5672098249 0.1377526017 C 3.7104092166 9.2814910408 0.1683633344 C 4.9455242075 8.5646106959 0.1639022560 C 6.1810320547 9.2797968930 0.1812835417 C 7.4170311281 8.5658219451 0.1560512784 C 8.6534519955 9.2807854615 0.1528772627 C -6.1813449556 10.7086618913 0.1767895913 C -4.9446616408 11.4244280124 0.1633881046 C -3.7077392754 10.7114996002 0.1300302244 C -2.4712557593 11.4275338898 0.1223106464 C -1.2345466857 10.7120855486 0.1099089414 C 0.0019510066 11.4259908842 0.1241121465 C 1.2386816088 10.7107204043 0.1391473407 C 2.4748267037 11.4228996714 0.1720290525 C 3.7096081115 10.7080418335 0.1894854994 C 4.9453339628 11.4206956373 0.2114298160 C 6.1802465576 10.7059532510 0.2075739383 C 7.4159381224 11.4189623464 0.2098980144 K_POINTS automatic 2 2 4 0 0 0 ________________________________ Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 <https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Fpublons.com%2Fresearcher%2F2283103%2Fjibiao-li%2F&data=05%7C01%7CT.Demeyere%40soton.ac.uk%7C10300797a1a5483b18ef08da9a35e328%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637991854775081073%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=e6hbBIB63M8VHb8%2BGlEPdK3dO1JZwf6UqTcPeSWSmTI%3D&reserved=0> <bt.pw.inp>_______________________________________________ The Quantum ESPRESSO 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_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
