<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font face="Arial" size="2"><div><div>Dear all,</div><div><br></div><div>I try to relax a structure with ESM, but I got an error below</div><div><br></div><div>     number of k points=    12  Methfessel-Paxton smearing, width (Ry)=  0.0200</div><div>                       cart. coord. in units 2pi/alat</div><div>        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000</div><div>        k(    2) = (   0.0000000   0.0000000   0.4993936), wk =   0.2500000</div><div>        k(    3) = (   0.0000000   0.0000000  -0.9987873), wk =   0.1250000</div><div>        k(    4) = (   0.0000000  -0.5773503   0.0000000), wk =   0.1250000</div><div>        k(    5) = (   0.0000000  -0.5773503   0.4993936), wk =   0.2500000</div><div>        k(    6) = (   0.0000000  -0.5773503  -0.9987873), wk =   0.1250000</div><div>        k(    7) = (   0.5000000  -0.2886751   0.0000000), wk =   0.1250000</div><div>        k(    8) = (  -0.5000000  -0.2886751   0.0000000), wk =   0.1250000</div><div>        k(    9) = (   0.5000000  -0.2886751   0.4993936), wk =   0.2500000</div><div>        k(   10) = (  -0.5000000  -0.2886751   0.4993936), wk =   0.2500000</div><div>        k(   11) = (   0.5000000  -0.2886751  -0.9987873), wk =   0.1250000</div><div>        k(   12) = (  -0.5000000  -0.2886751  -0.9987873), wk =   0.1250000</div><div><br></div><div>     Dense  grid:  1344013 G-vectors     FFT dimensions: ( 192, 192,  96)</div><div><br></div><div>     Smooth grid:   389147 G-vectors     FFT dimensions: ( 120, 120,  60)</div><div><br></div><div>     Estimated max dynamical RAM per process >     377.41 MB</div><div><br></div><div>     Estimated total dynamical RAM >      11.79 GB</div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>     Error in routine esm_check (1):</div><div>     incorrect atomic position for ESM</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div>     stopping ...</div></div><div><br></div><div>I examined the whole input file, but found no mistakes. The input file is shown below and included as the attachment. </div><div><br></div><div>Any idea to crack this problem?</div><div><br></div><div><br></div><div> &CONTROL</div><div>                calculation = 'vc-relax' ,</div><div>                restart_mode = 'from_scratch' ,</div><div>                      outdir = './' ,</div><div>                  pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,</div><div>                      prefix = 'bt' ,</div><div><span style="white-space:pre">              </span>       nstep = 199, </div><div>                     tstress = .true. ,</div><div>                     tprnfor = .true. ,</div><div><span style="white-space:pre">               </span>        lfcp = .TRUE.,     </div><div> /</div><div> &SYSTEM</div><div>                       ibrav = 4,</div><div>                   celldm(1) = 28.03332990783,</div><div>                   celldm(3) = 0.5006071,</div><div>                         nat = 80,</div><div>                        ntyp = 4,</div><div>                     ecutwfc = 45 ,</div><div>                     ecutrho = 411 ,</div><div>                   input_dft = 'sla+pw+ggx+vdw1' ,</div><div>                 occupations = 'smearing' ,</div><div>                     degauss = 0.02D0 ,</div><div>                    smearing = 'methfessel-paxton' ,</div><div>             assume_isolated = 'esm',</div><div>                      esm_bc = 'bc3',</div><div>/</div><div> &ELECTRONS</div><div>            electron_maxstep = 299,</div><div>                 mixing_beta = 0.2D0 ,</div><div>             diagonalization = 'david' ,</div><div> /</div><div> &IONS</div><div>                 ion_dynamics = 'bfgs' ,</div><div> /</div><div> &CELL</div><div> /</div><div> &FCP</div><div>                      fcp_mu = -5.219576,</div><div>                      fcp_dynamics = 'bfgs',</div><div>                      fcp_tempw = 1,</div><div>                      freeze_all_atoms= .FALSE.,</div><div> /</div><div>ATOMIC_SPECIES</div><div>    Br   79.9100  Br.pbe-dn-kjpaw_psl.1.0.0.UPF</div><div>    F    18.9980  F.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>    P    30.9740  P.pbe-nl-kjpaw_psl.1.0.0.UPF </div><div>    C    12.0100  C.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>ATOMIC_POSITIONS angstrom</div><div>Br            4.8857064708       11.7768394079        3.9407468281</div><div>F             3.8197174274        4.4597110794        4.7181716817</div><div>F             6.1744957101        4.3394270012        4.7152037304</div><div>F             4.8931069224        2.3705875468        4.5561838920</div><div>P             4.9650890846        3.8015572354        3.7192840419</div><div>F             3.7566375831        3.2595433439        2.7242934995</div><div>F             6.1097595794        3.1430454823        2.7198097728</div><div>F             5.0367554331        5.2311497524        2.8808884101</div><div>C             0.0000000000        0.0000000000        0.0000000000    0   0   0</div><div>C             1.2361900607        0.7170517096       -0.0138171839</div><div>C             2.4745523828        0.0073581771       -0.0448272197</div><div>C             3.7101907474        0.7241136134       -0.0572176935</div><div>C             4.9461994089        0.0101040361       -0.0863797199</div><div>C             6.1820578624        0.7251457619       -0.0828109698</div><div>C             7.4176619616        0.0089705107       -0.0883946780</div><div>C             8.6551903712        0.7202023957       -0.0603186182</div><div>C             9.8909505105        0.0053753049       -0.0427731456</div><div>C            11.1279529839        0.7166862952       -0.0121655509</div><div>C            12.3628679472        0.0029247779       -0.0025228560</div><div>C            13.5985969881        0.7147863623        0.0110001690</div><div>C            -1.2342764689        2.1429530459        0.0181043859</div><div>C             0.0024003497        2.8577643822        0.0204839124</div><div>C             1.2401865535        2.1458894037        0.0013599653</div><div>C             2.4761630563        2.8595809474        0.0015451766</div><div>C             3.7122363408        2.1496027948       -0.0273663690</div><div>C             4.9464737546        2.8630747660       -0.0146793099</div><div>C             6.1806980931        2.1502829260       -0.0463756610</div><div>C             7.4161500403        2.8612203653       -0.0218290368</div><div>C             8.6518314190        2.1481555526       -0.0336305043</div><div>C             9.8901607936        2.8587098803       -0.0048730476</div><div>C            11.1267472325        2.1438196754        0.0019971875</div><div>C            12.3636445079        2.8569763878        0.0200815823</div><div>C            -2.4711937241        4.2853488039        0.0249202360</div><div>C            -1.2338369649        4.9991066858        0.0365309494</div><div>C             0.0032481085        4.2854945862        0.0352579279</div><div>C             1.2415393747        4.9980020840        0.0529725484</div><div>C             2.4769033437        4.2857833200        0.0429444112</div><div>C             3.7119127277        4.9978396952        0.0675414101</div><div>C             4.9462507117        4.2856397140        0.0404226256</div><div>C             6.1801544254        4.9984549476        0.0632981383</div><div>C             7.4150498301        4.2864649840        0.0325796465</div><div>C             8.6507650586        4.9981049219        0.0451196154</div><div>C             9.8889676933        4.2857170240        0.0212735505</div><div>C            11.1261803200        4.9991355997        0.0312193338</div><div>C            -3.7077605676        6.4273122556        0.0502024657</div><div>C            -2.4707707909        7.1413755217        0.0579266693</div><div>C            -1.2338320314        6.4271914837        0.0527292585</div><div>C             0.0035270392        7.1403619794        0.0751485318</div><div>C             1.2400808211        6.4260958758        0.0786314435</div><div>C             2.4766161323        7.1389471757        0.1093129145</div><div>C             3.7110817006        6.4224940502        0.1055736985</div><div>C             4.9461572831        7.1379282005        0.1291761472</div><div>C             6.1814691185        6.4227956617        0.1076923856</div><div>C             7.4164285695        7.1381818651        0.1180161778</div><div>C             8.6530876314        6.4255094881        0.0820559688</div><div>C             9.8895104371        7.1400398116        0.0808612137</div><div>C            -4.9443461491        8.5682115418        0.1112338937</div><div>C            -3.7077546465        9.2834166091        0.1054738699</div><div>C            -2.4708750334        8.5694590592        0.0812215343</div><div>C            -1.2340998158        9.2837141630        0.0935732776</div><div>C             0.0026467008        8.5687481228        0.0961884153</div><div>C             1.2390053120        9.2823526931        0.1257256553</div><div>C             2.4752913601        8.5672098249        0.1377526017</div><div>C             3.7104092166        9.2814910408        0.1683633344</div><div>C             4.9455242075        8.5646106959        0.1639022560</div><div>C             6.1810320547        9.2797968930        0.1812835417</div><div>C             7.4170311281        8.5658219451        0.1560512784</div><div>C             8.6534519955        9.2807854615        0.1528772627</div><div>C            -6.1813449556       10.7086618913        0.1767895913</div><div>C            -4.9446616408       11.4244280124        0.1633881046</div><div>C            -3.7077392754       10.7114996002        0.1300302244</div><div>C            -2.4712557593       11.4275338898        0.1223106464</div><div>C            -1.2345466857       10.7120855486        0.1099089414</div><div>C             0.0019510066       11.4259908842        0.1241121465</div><div>C             1.2386816088       10.7107204043        0.1391473407</div><div>C             2.4748267037       11.4228996714        0.1720290525</div><div>C             3.7096081115       10.7080418335        0.1894854994</div><div>C             4.9453339628       11.4206956373        0.2114298160</div><div>C             6.1802465576       10.7059532510        0.2075739383</div><div>C             7.4159381224       11.4189623464        0.2098980144</div><div>K_POINTS automatic </div><div>  2 2 4   0 0 0 </div><div><br></div></font></div><div><font face="Arial" size="2"><br></font></div><div><hr align="left" style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;"><div style="font-size:14px;font-family:Verdana;color:#000;"><p><font face="Arial" size="1">Jibiao Li</font></p><p><font face="Arial" size="1">Department of Materials Science and Engineering</font></p><p><font face="Arial" size="1">Yangtze Normal University</font></p><p><font face="Arial" size="1">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font face="Arial" size="2" style="font-family: Arial; font-size: small; margin: 0px; padding: 0px; border: 0px; outline-style: initial; outline-width: 0px; font-variant-numeric: inherit; font-variant-east-asian: inherit; font-stretch: inherit; line-height: inherit; vertical-align: top; -webkit-font-smoothing: antialiased; white-space: normal; color: rgb(0, 0, 0) !important;"><font face="Arial"><font face="Arial"><span style="font-style: inherit; font-variant: inherit; font-weight: inherit; font-stretch: inherit; line-height: inherit; margin: 0px; padding: 0px; border: 0px; outline: 0px; vertical-align: top; -webkit-font-smoothing: antialiased;"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"></a></span></font></font></font><br></p></div></div><div> </div>