<div dir="ltr"><div>Dear quantum espresso users.</div><div><br></div><div>I am trying to calculate the 'g_tensor' of a 2d-material by using the gipaw.x code. I am using norm conserving pseudo potentials with GIPAW information taken from <a href="https://sites.google.com/site/dceresoli/pseudopotentials">https://sites.google.com/site/dceresoli/pseudopotentials</a>. First I run the 'scf' spin polarized calculation and everything works perfectly, but when I try to run gipaw.x I always get the error message: <br></div><div><br></div><div>Computing the magnetic susceptibility     isolve=0    ethr=  0.1000E-13<br>     Restarting from a previous run<br>forrtl: severe (67): input statement requires too much data, unit 99, file /gpfs20/scratch/at00021/projects/2d_magnetic/MPA3/MnPS3/EPR/../tmp/MnPS3.gipaw_recover<br>Image              PC                Routine            Line        Source             <br>gipaw.x            0000000000F4646B  Unknown               Unknown  Unknown<br>gipaw.x            0000000000F77DEA  Unknown               Unknown  Unknown<br>gipaw.x            0000000000F75530  Unknown               Unknown  Unknown<br>gipaw.x            0000000000430478  suscept_crystal_          803  suscept_crystal.f90<br>gipaw.x            000000000040AC9F  MAIN__                    153  gipaw_main.f90<br>gipaw.x            000000000040A7E2  Unknown               Unknown  Unknown<br><a href="http://libc-2.17.so">libc-2.17.so</a>       00007FB0E64D5555  __libc_start_main     Unknown  Unknown<br>gipaw.x            000000000040A6E9  Unknown               Unknown  Unknown</div><div><br></div><div>The version of the quantum espresso code is v.7.1. I have recomplied it in many ways but the error is the same, however all the gipaw.x tests finish successfully. My input files are shown below. I have tried using nosym=.true. which is mentioned in the QE-GIPAW manual (<a href="https://github.com/dceresoli/qe-gipaw/blob/master/doc/user-manual.pdf">https://github.com/dceresoli/qe-gipaw/blob/master/doc/user-manual.pdf</a>) but the outcome is the same. I would appreciate any help.<br></div><div><br></div><div>Regards,</div><div>Andres Tellez.<br></div><div><br></div><div><span style="color:rgb(255,0,0)"><span style="background-color:rgb(255,255,255)">pw.x input file:</span></span><br></div><div><br></div><div>&control<br>   calculation='scf'<br>   pseudo_dir = '../pseudos/',<br>   outdir='./tmp/',<br>   prefix='MnPS3',<br>   restart_mode='restart'<br>/<br><br>&system<br>   ibrav = 0,<br>   nat= 10,<br>   ntyp= 3,<br>   nspin = 2,<br>   nosym = .true.,<br>   starting_magnetization(1)=4.76,<br>   starting_magnetization(2)=0.0,<br>   starting_magnetization(3)=0.0,<br>   ecutwfc = 105,<br>   ecutrho = 350,<br>   occupations='smearing',<br>   smearing='marzari-vanderbilt',<br>   degauss=0.02<br>/<br><br>&electrons<br>   electron_maxstep = 200<br>   diagonalization='david'<br>   conv_thr = 1.0e-8<br>   mixing_beta = 0.7<br>/<br><br>ATOMIC_SPECIES<br>Mn 54.938 Mn.pbe-rrkj-semi-gipaw-dc.UPF<br>P  30.974  P.pbe-tm-new-gipaw-dc.UPF<br>S  32.065  S.pbe-tm-gipaw-new-dc.UPF<br><br>CELL_PARAMETERS angstrom<br>     6.0742459999999996    0.0000000000000000    0.0000000000000000<br>     3.0371229999999998    5.2600009999999999    0.0000000000000000<br>     0.0000000000000000    0.0000000000000000   23.2456530000000008<br><br>ATOMIC_POSITIONS crystal<br>Mn  0.6667260000000000  0.6665479999999999  0.4999999999999999<br>Mn  0.3332740000000000  0.3334520000000000  0.4999999999999999<br>P   0.0001260000000000  0.0000000000000000  0.4524039999999999<br>P   0.9998740000000003  0.9999999999999999  0.5475960000000000<br>S   0.0001300000000000  0.3259790000000000  0.4301639999999999<br>S   0.6738910000000001  0.3259790000000000  0.5698359999999999<br>S   0.3260420000000002  0.9999999999999999  0.5698239999999999<br>S   0.6739580000000002  0.0000000000000000  0.4301759999999999<br>S   0.9998700000000003  0.6740210000000000  0.5698359999999999<br>S   0.3261090000000000  0.6740210000000000  0.4301639999999999<br><br>K_POINTS AUTOMATIC<br>6 6 1 0 0 0</div><div><br></div><div><span style="color:rgb(255,0,0)">gipaw.x input file:</span></div><div><br></div><div>&inputgipaw<br>    job = 'g_tensor',<br>    prefix = 'MnPS3',<br>    tmp_dir = '../tmp/'<br>/</div><div><br></div><div><br></div></div>