<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="spnEditorContent"><p style="margin:0;">Hi there,</p><p style="margin:0;"><br></p><p style="margin:0;">Thank you for your previous help on ld1.x! Also, I found a pseudopotential set with atomic orbital included, pseudo-dojo.</p><p style="margin:0;"><br></p><p style="margin:0;">I'm now trying to relax TiO2 and hcp-Ti with nc-pp from pseudo-dojo, running 'r2scan' functional.</p><p style="margin:0;"><br></p><p style="margin:0;">However, I always observe an energy increase in the relaxation steps. Meanwhile, the stress on the cell is not getting smaller. I've tried different versions of pseudopotentials from pseudo-dojo(v0.4, pbe, pw and pbesol). The problem persists. My input file is at the end of this email. You'll also find output energy and stress after the input file. I'm quite new using a non-pbe functional so I'm not sure which input parameter I should look into.</p><p style="margin:0;"><br></p><p style="margin:0;">Thank you so much for your help!</p><p style="margin:0;"><br></p><p style="margin:0;">Kefan</p><p style="margin:0;"><br></p><p style="margin:0;">INPUT:</p><p style="margin:0;"><span style="font-size: 14px;">&control</span></p><p style="margin:0;"><span style="font-size: 14px;">calculation='vc-relax',</span></p><p style="margin:0;"><span style="font-size: 14px;">prefix='TiO2_dojo_relax'</span></p><p style="margin:0;"><span style="font-size: 14px;">outdir='./output_TiO2_dojo'</span></p><p style="margin:0;"><span style="font-size: 14px;">pseudo_dir='./dojo04_pw_high'</span></p><p style="margin:0;"><span style="font-size: 14px;">/</span></p><p style="margin:0;"><span style="font-size: 14px;">&system</span></p><p style="margin:0;"><span style="font-size: 14px;">ibrav=6,</span></p><p style="margin:0;"><span style="font-size: 14px;">celldm(1)=8.532654,</span></p><p style="margin:0;"><span style="font-size: 14px;">celldm(3)=0.672853,</span></p><p style="margin:0;"><span style="font-size: 14px;">nat=6,ntyp=2,</span></p><p style="margin:0;"><span style="font-size: 14px;">ecutwfc=400,</span></p><p style="margin:0;"><span style="font-size: 14px;">occupations='smearing',</span></p><p style="margin:0;"><span style="font-size: 14px;">smearing='gaussian',</span></p><p style="margin:0;"><span style="font-size: 14px;">degauss=0.02,</span></p><p style="margin:0;"><span style="font-size: 14px;">input_dft='r2scan',</span></p><p style="margin:0;"><span style="font-size: 14px;">exxdiv_treatment='gygi-baldereschi',</span></p><p style="margin:0;"><span style="font-size: 14px;">ecutvcut=0.4,</span></p><p style="margin:0;"><span style="font-size: 14px;">nqx1=4,nqx2=4,nqx3=4</span></p><p style="margin:0;"><span style="font-size: 14px;">/</span></p><p style="margin:0;"><span style="font-size: 14px;">&electrons</span></p><p style="margin:0;"><span style="font-size: 14px;">mixing_beta=0.1,</span></p><p style="margin:0;"><span style="font-size: 14px;">electron_maxstep=300,</span></p><p style="margin:0;"><span style="font-size: 14px;">/</span></p><p style="margin:0;"><span style="font-size: 14px;">&ions</span></p><p style="margin:0;"><span style="font-size: 14px;">/</span></p><p style="margin:0;"><span style="font-size: 14px;">&cell</span></p><p style="margin:0;"><span style="font-size: 14px;">cell_dynamics='bfgs'</span></p><p style="margin:0;"><span style="font-size: 14px;">/</span></p><p style="margin:0;"><span style="font-size: 14px;">ATOMIC_SPECIES</span></p><p style="margin:0;"><span style="font-size: 14px;">Ti 47.867 Ti.upf</span></p><p style="margin:0;"><span style="font-size: 14px;">O 15.999 O.upf</span></p><p style="margin:0;"><span style="font-size: 14px;">ATOMIC_POSITIONS (crystal)</span></p><p style="margin:0;"><span style="font-size: 14px;">Ti     0.500000         0.500000         0.500000</span></p><p style="margin:0;"><span style="font-size: 14px;">Ti     0.000000         0.000000         0.000000</span></p><p style="margin:0;"><span style="font-size: 14px;">O     0.200764         0.799236         0.500000</span></p><p style="margin:0;"><span style="font-size: 14px;">O     0.799236         0.200764         0.500000</span></p><p style="margin:0;"><span style="font-size: 14px;">O     0.700764         0.700764         0.000000</span></p><p style="margin:0;"><span style="font-size: 14px;">O     0.299236         0.299236         0.000000</span></p><p style="margin:0;"><span style="font-size: 14px;">K_POINTS (automatic)</span></p><p style="margin:0;"><span style="font-size: 14px;">8 8 8 0 0 0</span></p><div><br></div><p style="margin:0;">An example of output energy: (This is part of the whole relaxation output, the rest part is similar to what's shown here)</p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.68407951 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.36055154 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.59563090 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.66225311 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.67925379 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.68326714 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.68408962 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.68419620 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.68412678 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.68408658 Ry</span></p><p style="margin:0;"><span style="font-size: 14px;">!    total energy              =    -360.68406230 Ry</span></p><div>Example of output stress:</div><div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     9235.88</span></div><div><span style="font-size: 14px;">   0.06306395   0.00000000   0.00000000         9277.03        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.06306395   0.00000000            0.00     9277.03        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.06222474            0.00        0.00     9153.58</span></div><div><span style="font-size: 14px;">--</span></div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     6003.45</span></div><div><span style="font-size: 14px;">   0.04105619   0.00000000   0.00000000         6039.57        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.04105619   0.00000000            0.00     6039.57        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.04031941            0.00        0.00     5931.19</span></div><div><span style="font-size: 14px;">--</span></div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     7389.65</span></div><div><span style="font-size: 14px;">   0.05050933   0.00000000   0.00000000         7430.18        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.05050933   0.00000000            0.00     7430.18        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.04968288            0.00        0.00     7308.60</span></div><div><span style="font-size: 14px;">--</span></div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     8245.72</span></div><div><span style="font-size: 14px;">   0.05633717   0.00000000   0.00000000         8287.48        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.05633717   0.00000000            0.00     8287.48        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.05548546            0.00        0.00     8162.19</span></div><div><span style="font-size: 14px;">--</span></div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     8723.04</span></div><div><span style="font-size: 14px;">   0.05958080   0.00000000   0.00000000         8764.64        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.05958080   0.00000000            0.00     8764.64        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.05873251            0.00        0.00     8639.85</span></div><div><span style="font-size: 14px;">--</span></div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     8974.70</span></div><div><span style="font-size: 14px;">   0.06129011   0.00000000   0.00000000         9016.09        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.06129011   0.00000000            0.00     9016.09        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.06044601            0.00        0.00     8891.91</span></div><div><span style="font-size: 14px;">--</span></div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     9103.60</span></div><div><span style="font-size: 14px;">   0.06216601   0.00000000   0.00000000         9144.94        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.06216601   0.00000000            0.00     9144.94        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.06132295            0.00        0.00     9020.92</span></div><div><span style="font-size: 14px;">--</span></div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     9170.12</span></div><div><span style="font-size: 14px;">   0.06261743   0.00000000   0.00000000         9211.34        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.06261743   0.00000000            0.00     9211.34        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.06177676            0.00        0.00     9087.67</span></div><div><span style="font-size: 14px;">--</span></div><div><span style="font-size: 14px;">          total   stress  (Ry/bohr**3)                   (kbar)     P=     9202.74</span></div><div><span style="font-size: 14px;">   0.06283894   0.00000000   0.00000000         9243.93        0.00        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.06283894   0.00000000            0.00     9243.93        0.00</span></div><div><span style="font-size: 14px;">   0.00000000   0.00000000   0.06199889            0.00        0.00     9120.35</span></div></div><div><br></div><p style="margin:0;"><br></p><p style="margin:0;"><br></p><p style="margin: 0;"><br></p><p style="margin: 0;"><br></p><p style="margin: 0;"><br></p></div><div style="position:relative;zoom:1"><div style="clear:both"></div></div></div>