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--></style></head><body lang="EN-US"><div class="WordSection1"><p class="MsoNormal">Hello QE community,</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">I’m trying to relax a-type afm LaCoO3 using the vc-relax option and I can’t seem to get P close to 0. What I notice is the vc-relax would get P to 0 but the final scf calculation at the relaxed structure would give me a large P using a different starting_magnetization from the one I used for the input. I’m including my input here (I’m calculating phonons with these so I’m trying to reduce the force and stress as much as possible) as well as relevant output from the run before final scf calculation and also the final scf calculation. Any tips would be greatly appreciated!</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">INPUT: </p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">&CONTROL</p><p class="MsoNormal">calculation='vc-relax',</p><p class="MsoNormal">tprnfor=.TRUE.,</p><p class="MsoNormal">forc_conv_thr=1.0D-6,</p><p class="MsoNormal">etot_conv_thr=1.4D-9,</p><p class="MsoNormal">max_seconds=64800</p><p class="MsoNormal">/</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">&SYSTEM</p><p class="MsoNormal">ibrav=12,</p><p class="MsoNormal">celldm(1)=10.284016,celldm(2)=1.43711648,celldm(3)=1.011898,celldm(4)=-0.025604,</p><p class="MsoNormal">nat=20,ntyp=4,</p><p class="MsoNormal">occupations='smearing',degauss=0.0036,</p><p class="MsoNormal">ecutwfc=100,ecutrho=800,</p><p class="MsoNormal">nspin=2,starting_magnetization(2)=-0.7,starting_magnetization(3)=0.7,</p><p class="MsoNormal">lda_plus_u=.TRUE. Hubbard_U(2)=3</p><p class="MsoNormal">Hubbard_U(3)=3</p><p class="MsoNormal">/</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">&ELECTRONS</p><p class="MsoNormal">electron_maxstep=3000</p><p class="MsoNormal">mixing_beta=0.05D</p><p class="MsoNormal">conv_thr=1.4D-9</p><p class="MsoNormal">/</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">&IONS</p><p class="MsoNormal">trust_radius_ini=0.2</p><p class="MsoNormal">trust_radius_max=0.5</p><p class="MsoNormal">/</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">&CELL</p><p class="MsoNormal">/</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">ATOMIC_SPECIES</p><p class="MsoNormal">La 138.9055 La.pbe-spfn-kjpaw_psl.1.0.0.UPF</p><p class="MsoNormal">Co1 58.9332 Co.pbe-spn-kjpaw_psl.0.3.1.UPF</p><p class="MsoNormal">Co2 58.9332 Co.pbe-spn-kjpaw_psl.0.3.1.UPF</p><p class="MsoNormal">O 16.00 O.pbe-n-kjpaw_psl.1.0.0.UPF</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">ATOMIC_POSITIONS (crystal)</p><p class="MsoNormal">La 0.50000 0.25000 0.00000</p><p class="MsoNormal">La 0.50000 0.75000 0.00000</p><p class="MsoNormal">La 0.00000 0.75000 0.50000</p><p class="MsoNormal">La 0.00000 0.25000 0.50000</p><p class="MsoNormal">Co2 0.00000 0.00000 0.00000</p><p class="MsoNormal">Co1 0.00000 0.50000 0.00000</p><p class="MsoNormal">Co1 0.50000 0.50000 0.50000</p><p class="MsoNormal">Co2 0.50000 0.00000 0.50000</p><p class="MsoNormal">O 0.00000 0.25000 0.06296</p><p class="MsoNormal">O 0.00000 0.75000 0.93704</p><p class="MsoNormal">O 0.28148 0.96852 0.21852</p><p class="MsoNormal">O 0.71852 0.03148 0.78148</p><p class="MsoNormal">O 0.21852 0.03148 0.71852</p><p class="MsoNormal">O 0.78148 0.96852 0.28148</p><p class="MsoNormal">O 0.71852 0.53148 0.21852</p><p class="MsoNormal">O 0.28148 0.46852 0.78148</p><p class="MsoNormal">O 0.78148 0.46852 0.71852</p><p class="MsoNormal">O 0.21852 0.53148 0.28148</p><p class="MsoNormal">O 0.50000 0.75000 0.56296</p><p class="MsoNormal">O 0.50000 0.25000 0.43704</p><div style="mso-element:para-border-div;border:none;border-bottom:solid windowtext 1.0pt;padding:0in 0in 1.0pt 0in"><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p></div><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">OUTPUT OF RUN BEFORE FINAL SCF:</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> Forces acting on atoms (cartesian axes, Ry/au):</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> atom 1 type 1 force = 0.00000012 -0.00000087 -0.00000173</p><p class="MsoNormal"> atom 2 type 1 force = -0.00000012 0.00000087 0.00000173</p><p class="MsoNormal"> atom 3 type 1 force = -0.00000012 0.00000087 -0.00000173</p><p class="MsoNormal"> atom 4 type 1 force = 0.00000012 -0.00000087 0.00000173</p><p class="MsoNormal"> atom 5 type 3 force = 0.00000000 0.00000000 0.00000000</p><p class="MsoNormal"> atom 6 type 2 force = -0.00000000 0.00000000 0.00000000</p><p class="MsoNormal"> atom 7 type 2 force = 0.00000000 -0.00000000 -0.00000000</p><p class="MsoNormal"> atom 8 type 3 force = -0.00000000 -0.00000000 0.00000000</p><p class="MsoNormal"> atom 9 type 4 force = 0.00000005 -0.00000028 0.00000287</p><p class="MsoNormal"> atom 10 type 4 force = -0.00000005 0.00000028 -0.00000287</p><p class="MsoNormal"> atom 11 type 4 force = 0.00000119 0.00000007 -0.00000115</p><p class="MsoNormal"> atom 12 type 4 force = -0.00000119 -0.00000007 0.00000115</p><p class="MsoNormal"> atom 13 type 4 force = -0.00000119 -0.00000007 -0.00000115</p><p class="MsoNormal"> atom 14 type 4 force = 0.00000119 0.00000007 0.00000115</p><p class="MsoNormal"> atom 15 type 4 force = -0.00000118 -0.00000098 -0.00000108</p><p class="MsoNormal"> atom 16 type 4 force = 0.00000118 0.00000098 0.00000108</p><p class="MsoNormal"> atom 17 type 4 force = 0.00000118 0.00000098 -0.00000108</p><p class="MsoNormal"> atom 18 type 4 force = -0.00000118 -0.00000098 0.00000108</p><p class="MsoNormal"> atom 19 type 4 force = -0.00000005 0.00000028 0.00000287</p><div style="mso-element:para-border-div;border:none;border-bottom:solid windowtext 1.0pt;padding:0in 0in 0in 0in"><p class="MsoNormal" style="border:none;padding:0in"> atom 20 type 4 force = 0.00000005 -0.00000028 -0.00000287</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p><p class="MsoNormal" style="border:none;padding:0in"> Computing stress (Cartesian axis) and pressure</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p><p class="MsoNormal" style="border:none;padding:0in"> total stress (Ry/bohr**3) (kbar) P= -0.00</p><p class="MsoNormal" style="border:none;padding:0in"> 0.00000000 0.00000000 0.00000000 0.00 0.00 0.00</p><p class="MsoNormal" style="border:none;padding:0in"> 0.00000000 -0.00000002 0.00000000 0.00 -0.00 0.00</p><p class="MsoNormal" style="border:none;padding:0in"> 0.00000000 0.00000000 -0.00000000 0.00 0.00 -0.00</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p><p class="MsoNormal" style="border:none;padding:0in"> Message from routine bfgs:</p><p class="MsoNormal" style="border:none;padding:0in"> history already reset at previous step: stopping</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p><p class="MsoNormal" style="border:none;padding:0in"> bfgs converged in 30 scf cycles and 29 bfgs steps</p><p class="MsoNormal" style="border:none;padding:0in"> (criteria: energy < 1.4E-09 Ry, force < 1.0E-06Ry/Bohr, cell < 5.0E-01kbar)</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p><p class="MsoNormal" style="border:none;padding:0in"> End of BFGS Geometry Optimization</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p><p class="MsoNormal" style="border:none;padding:0in"> Final enthalpy = -3840.8280670928 Ry</p><p class="MsoNormal" style="border:none;padding:0in">Begin final coordinates</p><p class="MsoNormal" style="border:none;padding:0in"> new unit-cell volume = 1540.07698 a.u.^3 ( 228.21586 Ang^3 )</p><p class="MsoNormal" style="border:none;padding:0in"> density = 7.15506 g/cm^3</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p><p class="MsoNormal" style="border:none;padding:0in">CELL_PARAMETERS (alat= 10.28401600)</p><p class="MsoNormal" style="border:none;padding:0in"> 0.992999501 0.012644330 0.000000000</p><p class="MsoNormal" style="border:none;padding:0in"> -0.018068355 1.404995305 0.000000000</p><p class="MsoNormal" style="border:none;padding:0in"> 0.000000000 0.000000000 1.014750287</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p><p class="MsoNormal" style="border:none;padding:0in">ATOMIC_POSITIONS (crystal)</p><p class="MsoNormal" style="border:none;padding:0in">La 0.499998392 0.250000173 -0.003228188</p><p class="MsoNormal" style="border:none;padding:0in">La 0.500001608 0.749999827 0.003228188</p><p class="MsoNormal" style="border:none;padding:0in">La 0.000001608 0.749999827 0.496771812</p><p class="MsoNormal" style="border:none;padding:0in">La -0.000001608 0.250000173 0.503228188</p><p class="MsoNormal" style="border:none;padding:0in">Co2 0.000000000 0.000000000 0.000000000</p><p class="MsoNormal" style="border:none;padding:0in">Co1 -0.000000000 0.500000000 0.000000000</p><p class="MsoNormal" style="border:none;padding:0in">Co1 0.500000000 0.500000000 0.500000000</p><p class="MsoNormal" style="border:none;padding:0in">Co2 0.500000000 0.000000000 0.500000000</p><p class="MsoNormal" style="border:none;padding:0in">O 0.000000937 0.250000107 0.072799662</p><p class="MsoNormal" style="border:none;padding:0in">O -0.000000937 0.749999893 0.927200338</p><p class="MsoNormal" style="border:none;padding:0in">O 0.250055043 0.962702639 0.249942716</p><p class="MsoNormal" style="border:none;padding:0in">O 0.749944957 0.037297361 0.750057284</p><p class="MsoNormal" style="border:none;padding:0in">O 0.249944957 0.037297361 0.749942716</p><p class="MsoNormal" style="border:none;padding:0in">O 0.750055043 0.962702639 0.250057284</p><p class="MsoNormal" style="border:none;padding:0in">O 0.749947635 0.537297843 0.249945383</p><p class="MsoNormal" style="border:none;padding:0in">O 0.250052365 0.462702157 0.750054617</p><p class="MsoNormal" style="border:none;padding:0in">O 0.750052365 0.462702157 0.749945383</p><p class="MsoNormal" style="border:none;padding:0in">O 0.249947635 0.537297843 0.250054617</p><p class="MsoNormal" style="border:none;padding:0in">O 0.499999063 0.749999893 0.572799662</p><p class="MsoNormal" style="border:none;padding:0in">O 0.500000937 0.250000107 0.427200338</p><p class="MsoNormal" style="border:none;padding:0in">End final coordinates</p><p class="MsoNormal" style="border:none;padding:0in"><o:p> </o:p></p></div><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">OUTPUT FROM FINAL SCF RUN: </p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> A final scf calculation at the relaxed structure.</p><p class="MsoNormal"> The G-vectors are recalculated for the final unit cell</p><p class="MsoNormal"> Results may differ from those at the preceding step.</p><p class="MsoNormal"> </p><p class="MsoNormal"> Parallelization info</p><p class="MsoNormal"> --------------------</p><p class="MsoNormal"> sticks: dense smooth PW G-vecs: dense smooth PW</p><p class="MsoNormal"> Min 938 469 129 58844 20811 2997</p><p class="MsoNormal"> Max 939 471 130 58845 20812 2999</p><p class="MsoNormal"> Sum 9385 4699 1291 588445 208113 29981</p><p class="MsoNormal"> </p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> bravais-lattice index = 12</p><p class="MsoNormal"> lattice parameter (alat) = 10.2840 a.u.</p><p class="MsoNormal"> unit-cell volume = 1540.0770 (a.u.)^3</p><p class="MsoNormal"> number of atoms/cell = 20</p><p class="MsoNormal"> number of atomic types = 4</p><p class="MsoNormal"> number of electrons = 184.00</p><p class="MsoNormal"> number of Kohn-Sham states= 110</p><p class="MsoNormal"> kinetic-energy cutoff = 100.0000 Ry</p><p class="MsoNormal"> charge density cutoff = 800.0000 Ry</p><p class="MsoNormal"> convergence threshold = 2.3E-11</p><p class="MsoNormal"> mixing beta = 0.0500</p><p class="MsoNormal"> number of iterations used = 8 plain mixing</p><p class="MsoNormal"> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> celldm(1)= 10.213861 celldm(2)= 1.416338 celldm(3)= 1.019956</p><p class="MsoNormal"> celldm(4)= -0.007299 celldm(5)= 0.000000 celldm(6)= 0.000000</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">…..</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> atomic species valence mass pseudopotential</p><p class="MsoNormal"> La 11.00 138.90550 La( 1.00)</p><p class="MsoNormal"> Co1 17.00 58.93320 Co( 1.00)</p><p class="MsoNormal"> Co2 17.00 58.93320 Co( 1.00)</p><p class="MsoNormal"> O 6.00 16.00000 O ( 1.00)</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> Starting magnetic structure </p><p class="MsoNormal"> atomic species magnetization</p><p class="MsoNormal"> La -0.000</p><p class="MsoNormal"> Co1 -0.069</p><p class="MsoNormal"> Co2 0.069</p><p class="MsoNormal"> O 0.000</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">…..</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> Forces acting on atoms (cartesian axes, Ry/au):</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> atom 1 type 1 force = -0.00001228 0.00097281 0.00036384</p><p class="MsoNormal"> atom 2 type 1 force = 0.00001228 -0.00097281 -0.00036384</p><p class="MsoNormal"> atom 3 type 1 force = 0.00001228 -0.00097281 0.00036384</p><p class="MsoNormal"> atom 4 type 1 force = -0.00001228 0.00097281 -0.00036384</p><p class="MsoNormal"> atom 5 type 3 force = 0.00000000 0.00000000 0.00000000</p><p class="MsoNormal"> atom 6 type 2 force = 0.00000000 0.00000000 0.00000000</p><p class="MsoNormal"> atom 7 type 2 force = 0.00000000 0.00000000 -0.00000000</p><p class="MsoNormal"> atom 8 type 3 force = 0.00000000 0.00000000 0.00000000</p><p class="MsoNormal"> atom 9 type 4 force = 0.00000007 -0.00000556 0.00123004</p><p class="MsoNormal"> atom 10 type 4 force = -0.00000007 0.00000556 -0.00123004</p><p class="MsoNormal"> atom 11 type 4 force = -0.00000878 0.00068623 0.00000095</p><p class="MsoNormal"> atom 12 type 4 force = 0.00000878 -0.00068623 -0.00000095</p><p class="MsoNormal"> atom 13 type 4 force = 0.00000878 -0.00068623 0.00000095</p><p class="MsoNormal"> atom 14 type 4 force = -0.00000878 0.00068623 -0.00000095</p><p class="MsoNormal"> atom 15 type 4 force = 0.00000535 -0.00045735 0.00000063</p><p class="MsoNormal"> atom 16 type 4 force = -0.00000535 0.00045735 -0.00000063</p><p class="MsoNormal"> atom 17 type 4 force = -0.00000535 0.00045735 0.00000063</p><p class="MsoNormal"> atom 18 type 4 force = 0.00000535 -0.00045735 -0.00000063</p><p class="MsoNormal"> atom 19 type 4 force = -0.00000007 0.00000556 0.00123004</p><p class="MsoNormal"> atom 20 type 4 force = 0.00000007 -0.00000556 -0.00123004</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> Total force = 0.003618 Total SCF correction = 0.000003</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> Computing stress (Cartesian axis) and pressure</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"> total stress (Ry/bohr**3) (kbar) P= 5.83</p><p class="MsoNormal"> 0.00004353 0.00000056 0.00000000 6.40 0.08 0.00</p><p class="MsoNormal"> 0.00000056 0.00002911 0.00000000 0.08 4.28 0.00</p><p class="MsoNormal"> 0.00000000 0.00000000 0.00004631 0.00 0.00 6.81</p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">Best,<o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p><p class="MsoNormal">Hien Vo<o:p></o:p></p><p class="MsoNormal"><o:p> </o:p></p></div></body></html>