<div dir="ltr"><div><div><div><div><div><div><br></div>Hello,<br></div><div>[structure file is below]</div><div><br></div>I am running a case for 2Doptimization on i5 Desktop but I am getting below error. I read a post by Prof. Peter  [<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09245.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg09245.html</a> ] but still I do not understand why I am getting this error.</div><div><br></div><div><br></div><div>my vec2old_lapw  is<br></div>/home/bhamu/Wien2k17.1/<wbr>vec2old_lapw</div><div><br></div><div>scrpript is:<br></div><div>run_lapw -ec 0.0001   -p -it -min -fc 1.0 -cc 0.0001 <br></div>  <br></div></div><br><div><div>------------error---------<br></div><div><div><div><div><div><br></div><div>1. semiconductor band range issue   is occurred in the fourth cycle on cluster even I used -in1new 5</div><div><br></div><div><br></div><div>2. On Desktop:</div><div><br></div><div>rm: No match.<br>DSTART ENDS<br>2.9u 0.0s 0:08.84 33.9% 0+0k 0+3776io 0pf+0w<br>******************************<wbr>*<br>2D_V_-8.0_COA_-4.0<br>******************************<wbr>*<br>starting parallel dstart at Tue Dec  5 23:35:20 IST 2017<br>-------- .machine0 : processors<br>running dstart in single mode<br>DSTART ENDS<br>2.9u 0.0s 0:09.97 29.4% 0+0k 0+5096io 0pf+0w<br>0.1u 0.0s 0:00.54 22.2% 0+0k 0+3776io 0pf+0w<br>clmextrapol_lapw has generated a new case.clmsum<br>hup: Command not found.<br>changing TOT to FOR in SiO2.in2c<br>changing TOT to FOR in SiO2.in2_ls<br>changing TOT to FOR in SiO2.in2_st<br>changing TOT to FOR in SiO2.in2_sy<br> Average Hessian Eigenvalue    140.0 mRyd/au^2, Frequency  295.45 cm-1<br> Min & Max of Eigenvalues, mRyd/au^2     42.9   318.6<br> Min & Max frequencies, cm-1   170   467<br> Check .minpair, the estimate, and output in <br> /home/bhamu/wien_work/case.<wbr>outputpair<br> PairHess END<br>0.2u 0.2s 0:01.80 27.7% 0+0k 0+64io 0pf+0w<br> LAPW0 END<br>0.2u 0.2s 0:01.80 27.7% 0+0k 0+64io 0pf+0w<br> LAPW0 END<br>vec2old_lapw: Command not found.<br>forrtl: severe (121): Cannot access current working directory for unit 99, file "Unknown"<br>Image              PC                Routine            Line        Source             <br>lapw1c             000000000045FE77  Unknown               Unknown  Unknown<br>lapw1c             00000000004772AB  Unknown               Unknown  Unknown<br>lapw1c             00000000004153A9  errclr_                    64  errclr.f<br>lapw1c             000000000042ED83  MAIN__                     90  lapw1_tmp_.F<br>lapw1c             000000000040415E  Unknown               Unknown  Unknown<br>libc.so.6          00002B3A6E0FF830  Unknown               Unknown  Unknown<br>lapw1c             0000000000404059  Unknown               Unknown  Unknown<br>forrtl: severe (121): Cannot access current working directory for unit 99, file "Unknown"<br>Image              PC                Routine            Line        Source             <br>lapw1c             000000000045FE77  Unknown               Unknown  Unknown<br>lapw1c             00000000004772AB  Unknown               Unknown  Unknown<br>lapw1c             00000000004153A9  errclr_                    64  errclr.f<br>lapw1c             000000000042ED83  MAIN__                     90  lapw1_tmp_.F<br>lapw1c             000000000040415E  Unknown               Unknown  Unknown<br>libc.so.6          00002B464E0BD830  Unknown               Unknown  Unknown<br>lapw1c             0000000000404059  Unknown               Unknown  Unknown<br>forrtl: severe (121): Cannot access current working directory for unit 99, file "Unknown"<br>Image              PC                Routine            Line        Source             <br>lapw1c             000000000045FE77  Unknown               Unknown  Unknown<br>lapw1c             00000000004772AB  Unknown               Unknown  Unknown<br>lapw1c             00000000004153A9  errclr_                    64  errclr.f<br>lapw1c             000000000042ED83  MAIN__                     90  lapw1_tmp_.F<br>lapw1c             000000000040415E  Unknown               Unknown  Unknown<br>libc.so.6          00002B5423278830  Unknown               Unknown  Unknown<br>lapw1c             0000000000404059  Unknown               Unknown  Unknown<br>forrtl: severe (121): Cannot access current working directory for unit 99, file "Unknown"<br>Image              PC                Routine            Line        Source             <br>lapw1c             000000000045FE77  Unknown               Unknown  Unknown<br>lapw1c             00000000004772AB  Unknown               Unknown  Unknown<br>lapw1c             00000000004153A9  errclr_                    64  errclr.f<br>lapw1c             000000000042ED83  MAIN__                     90  lapw1_tmp_.F<br>lapw1c             000000000040415E  Unknown               Unknown  Unknown<br>libc.so.6          00002B34F82B6830  Unknown               Unknown  Unknown<br>lapw1c             0000000000404059  Unknown               Unknown  Unknown<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br> LAPW1 END<br>LAPW2 - FERMI; weights written<br> LAPW2 END<br> LAPW2 END<br> LAPW2 END<br> LAPW2 END<br> SUMPARA END<br> CORE  END<br> MIXER END<br>msrcount 0 msrtest F<br>ec cc and fc_conv 0 0 0<br>in cycle 2    ETEST: 0   CTEST: 0<br>hup: Command not found.<br> LAPW0 END<br>vec2old_lapw: Command not found.</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>case.struct</div><div><br></div><div>blebleble                                                                      <br>H   LATTICE,NONEQUIV.ATOMS   2  152 P3121                                      <br>MODE OF CALC=RELA unit=bohr                                                    <br>  9.355595  9.355595  9.856109 90.000000 90.000000120.000000<br>ATOM  -1: X=0.00000000 Y=0.47630500 Z=0.66666667                               <br>          MULT= 3          ISPLIT= 8                                           <br>      -1: X=0.52369500 Y=0.52369500 Z=0.00000000                               <br>      -1: X=0.47630500 Y=0.00000000 Z=0.33333333                               <br>Si         NPT=  781  R0=.000100000 RMT= 1.34        Z:  14.00000              <br>LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000                             <br>                     0.0000000 0.0000000 1.0000000                             <br>                     1.0000000 0.0000000 0.0000000                             <br>ATOM  -2: X=0.15876000 Y=0.74390600 Z=0.46121000                               <br>          MULT= 6          ISPLIT= 8                                           <br>      -2: X=0.25609400 Y=0.41485400 Z=0.79454333                               <br>      -2: X=0.58514600 Y=0.84124000 Z=0.12787667                               <br>      -2: X=0.74390600 Y=0.15876000 Z=0.53879000                               <br>      -2: X=0.41485400 Y=0.25609400 Z=0.20545667                               <br>      -2: X=0.84124000 Y=0.58514600 Z=0.87212333                               <br>O          NPT=  781  R0=.000100000 RMT= 1.56        Z:   8.00000              <br>LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             <br>                     0.0000000 1.0000000 0.0000000                             <br>                     0.0000000 0.0000000 1.0000000                             <br>   6      NUMBER OF SYMMETRY OPERATIONS                                        <br> 0 1 0 0.00000000                                                              <br> 1 0 0 0.00000000                                                              <br> 0 0-1 0.00000000                                                              <br>       1                                                                       <br> 1 0 0 0.00000000                                                              <br> 0 1 0 0.00000000                                                              <br> 0 0 1 0.00000000                                                              <br>       2                                                                       <br>-1 1 0 0.00000000                                                              <br>-1 0 0 0.00000000                                                              <br> 0 0 1 0.66666666                                                              <br>       3                                                                       <br> 0-1 0 0.00000000                                                              <br> 1-1 0 0.00000000                                                              <br> 0 0 1 0.33333333                                                              <br>       4                                                                       <br>-1 0 0 0.00000000                                                              <br>-1 1 0 0.00000000                                                              <br> 0 0-1 0.33333334                                                              <br>       5                                                                       <br> 1-1 0 0.00000000                                                              <br> 0-1 0 0.00000000                                                              <br> 0 0-1 0.66666667                                                              <br>       6  <br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div></div></div></div></div></div></div>