<div dir="ltr"><div><div>Dear Espresso community<br><br></div>I have one problem when running ph.x: the obtained eigenvectors of the dynamical matrix are not orthogonal among them. I thought that the problem may be due to a wrong minimum of the nuclear positions, but the forces look ok (you can see them below; the input files of the pw.x and ph.x runs are also below). The execution finishes normally.<br><br></div>I would be very grateful if you could give me a hint of what is the reason for the calculations to fail, or any way to make them work. Best regards.<br><div><br><br><br> Forces acting on atoms (Ry/au):<br><br> atom 1 type 1 force = 0.00000731 -0.00000064 0.00000731<br> atom 2 type 1 force = -0.00000749 0.00000668 -0.00000011<br> atom 3 type 1 force = -0.00000530 0.00000468 -0.00000530<br> atom 4 type 1 force = -0.00000011 0.00000668 -0.00000749<br> atom 5 type 1 force = 0.00000690 -0.00000755 -0.00000025<br> atom 6 type 1 force = -0.00000025 -0.00000755 0.00000690<br> atom 7 type 1 force = -0.00000863 0.00000927 -0.00000863<br> atom 8 type 1 force = -0.00000761 -0.00000019 -0.00000761<br> atom 9 type 1 force = -0.00000546 0.00000630 -0.00000464<br> atom 10 type 1 force = -0.00000464 0.00000630 -0.00000546<br> atom 11 type 1 force = 0.00000546 -0.00000464 0.00000546<br> atom 12 type 1 force = 0.00000885 -0.00000903 0.00000885<br> atom 13 type 1 force = 0.00000576 -0.00000584 0.00000465<br> atom 14 type 1 force = 0.00000465 -0.00000584 0.00000576<br> atom 15 type 2 force = -0.00001000 -0.00001489 -0.00001000<br> atom 16 type 2 force = -0.00001389 -0.00001115 0.00000992<br> atom 17 type 2 force = 0.00000992 -0.00001115 -0.00001389<br> atom 18 type 2 force = -0.00000261 0.00000755 -0.00000193<br> atom 19 type 2 force = -0.00000193 0.00000755 -0.00000261<br> atom 20 type 2 force = -0.00000659 0.00000339 -0.00000238<br> atom 21 type 2 force = -0.00000238 0.00000339 -0.00000659<br> atom 22 type 2 force = -0.00001148 0.00000988 0.00001277<br> atom 23 type 2 force = 0.00001277 0.00000988 -0.00001148<br> atom 24 type 2 force = 0.00000089 -0.00000039 0.00000089<br> atom 25 type 2 force = 0.00001027 0.00001296 0.00001027<br> atom 26 type 2 force = -0.00000223 0.00000482 -0.00000851<br> atom 27 type 2 force = -0.00000851 0.00000482 -0.00000223<br> atom 28 type 2 force = 0.00000304 -0.00000740 0.00000241<br> atom 29 type 2 force = 0.00000241 -0.00000740 0.00000304<br> atom 30 type 2 force = 0.00000827 -0.00000262 0.00000408<br> atom 31 type 2 force = 0.00000408 -0.00000262 0.00000827<br> atom 32 type 2 force = -0.00000102 0.00000010 -0.00000102<br> atom 33 type 2 force = 0.00000251 -0.00000267 0.00000704<br> atom 34 type 2 force = 0.00000704 -0.00000267 0.00000251<br><br> Total force = 0.000070 Total SCF correction = 0.000000<br><br> bfgs converged in 4 scf cycles and 3 bfgs steps<br> (criteria: energy < 1.0E-13, force < 1.0E-12)<br><br> End of BFGS Geometry Optimization<br><br> Final energy = -182.7789223684 Ry<br><div><br clear="all"><div><br>==========================================================<br><br></div><div>INPUT OF pw.x:<br></div><div><br>&CONTROL<br> calculation = 'scf',<br> disk_io='low',<br> tprnfor=.true.,<br> nstep = 2000,<br> restart_mode='from_scratch',<br> outdir='./', <br> pseudo_dir='/home/risueno/CalcsPengProject/QE_files/PP/',<br> /<br> <br> &system<br> ibrav=0,a=18.0,<br> nat=34,ntyp=2,<br> ecutwfc=80d0,<br> nbnd=150,<br> /<br> <br> &electrons<br> electron_maxstep=220,<br> conv_thr=1.0e-14,<br> mixing_beta=0.7,<br> mixing_mode='plain',<br> diagonalization='david'<br> /<br> <br> <br> <br> <br> ATOMIC_SPECIES<br> C 12.0107 C.pz-vbc.UPF<br> H 1.007825035 H.pz-vbc.UPF<br><br>ATOMIC_POSITIONS { angstrom }<br>C 0.908099518 0.909072985 0.908099518<br>C 1.766996195 1.799797476 0.017370005<br>C 1.782275564 0.036507479 1.782275564<br>C 0.017370005 1.799797476 1.766996195<br>C 0.908097523 2.658674197 2.657688791<br>C 2.657688791 2.658674197 0.908097523<br>C 2.660598740 0.906220722 2.660598740<br>C 1.766982302 3.549358821 1.766982302<br>C 1.782282101 1.784586395 3.530252894<br>C 3.530252894 1.784586395 1.782282101<br>C 0.892853098 4.421922037 0.892853098<br>C 0.014494111 3.552261633 0.014494111<br>C 0.892860634 2.673965667 -0.855199847<br>C -0.855199847 2.673965667 0.892860634<br>H 0.265223287 0.278185022 0.265223287<br>H -0.613503972 1.156912666 2.409877928<br>H 2.409877928 1.156912666 -0.613503972<br>H 1.152702289 -0.620032581 2.408666545<br>H 2.408666545 -0.620032581 1.152702289<br>H 4.186830428 1.158207251 1.152730548<br>H 1.152730548 1.158207251 4.186830428<br>H 0.265228146 3.301569410 3.288566206<br>H 3.288566206 3.301569410 0.265228146<br>H 3.297419522 0.269422632 3.297419522<br>H 2.409864144 4.180236310 2.409864144<br>H 2.408677956 2.414180688 4.186763634<br>H 4.186763634 2.414180688 2.408677956<br>H 1.522420422 5.078464799 0.266458809<br>H 0.266458809 5.078464799 1.522420422<br>H -1.511717756 3.300385419 1.522426124<br>H 1.522426124 3.300385419 -1.511717756<br>H -0.622308432 4.189096503 -0.622308432<br>H 0.266491662 2.044396540 -1.511769115<br>H -1.511769115 2.044396540 0.266491662 <br><br> CELL_PARAMETERS {cubic}<br> 1.00 0.00 0.00<br> 0.00 1.00 0.00<br> 0.00 0.00 1.00<br> <br> K_POINTS<br> 1<br> 0.0 0.0 0.0 1.0<br> <br>=================================================<br><br></div><div>INPUT OF ph.x:<br></div><div><br>Phonons at Gamma<br> &inputph<br> tr2_ph=1.0d-12,<br> amass(1)=12.0107,<br> amass(2)=1.007825035,<br> outdir='./'<br> fildyn='dynG',<br> epsil=.true.<br> /<br> 0.0 0.0 0.0<br><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr">--<br><br>Dr. Pablo García Risueño<br><br>Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117, 20146 Hamburg<br><br>Tel. +49 040 42 83 84 82 7</div></div></div></div></div></div>
</div></div></div></div>