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I encountered a problem while performing the "vc-relax" calculations:
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“Atomic wfc used for LDA+U Projector are NOT orthogonalized”
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When the pressure is less than or equal to 10 GPa, this error does not occur. However, when the pressure is increased to 15 or 20 GPa, an error is reported.
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I tried using parameter of "<span style="font-family:SimSun;text-wrap-mode:wrap;">U_projection_type = 'ortho-atomic'"</span>, but it still couldn't solve the problem.
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How should I solve this problem?
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Here is my .in file.
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<span style="font-family:SimSun;">&CONTROL</span><br>
<span style="font-family:SimSun;"> calculation = "vc-relax"</span><br>
<span style="font-family:SimSun;"> prefix = 'B1'</span><br>
<span style="font-family:SimSun;"> outdir = './scratch/'</span><br>
<span style="font-family:SimSun;"> pseudo_dir = '/public3/home/m6s000443/FeO-vc-relax/pseudo'</span><br>
<span style="font-family:SimSun;"> tstress = .true.</span><br>
<span style="font-family:SimSun;"> tprnfor = .true.</span><br>
<span style="font-family:SimSun;">/</span><br>
<span style="font-family:SimSun;">&SYSTEM</span><br>
<span style="font-family:SimSun;"> ibrav = 0,</span><br>
<span style="font-family:SimSun;"> nat = 4,</span><br>
<span style="font-family:SimSun;"> ntyp = 3,</span><br>
<span style="font-family:SimSun;"> ecutwfc = 80,</span><br>
<span style="font-family:SimSun;"> ecutrho = 700.0,</span><br>
<span style="font-family:SimSun;"> nspin = 2,</span><br>
<span style="font-family:SimSun;"> nbnd = 80,</span><br>
<span style="font-family:SimSun;"> starting_magnetization(1)=4.0,</span><br>
<span style="font-family:SimSun;"> starting_magnetization(2)=-4.0,</span><br>
<span style="font-family:SimSun;"> occupations='smearing', </span><br>
<span style="font-family:SimSun;"> smearing='mv', </span><br>
<span style="font-family:SimSun;"> degauss=0.02</span><br>
<span style="font-family:SimSun;"> tot_magnetization = 0.0</span><br>
<span style="font-family:SimSun;"> lda_plus_u = .true.,</span><br>
<span style="font-family:SimSun;"> lda_plus_u_kind = 0,</span><br>
<span style="font-family:SimSun;"> Hubbard_U(1) = 3.3734</span><br>
<span style="font-family:SimSun;"> Hubbard_U(2) = 3.3734</span><br>
<span style="font-family:SimSun;"> starting_ns_eigenvalue(3,2,1) = 1</span><br>
<span style="font-family:SimSun;"> starting_ns_eigenvalue(3,1,2) = 1</span><br>
<span style="font-family:SimSun;"> !U_projection_type = 'ortho-atomic'</span><br>
<span style="font-family:SimSun;">/</span><br>
<span style="font-family:SimSun;">&ELECTRONS</span><br>
<span style="font-family:SimSun;"> conv_thr = 1.d-10</span><br>
<span style="font-family:SimSun;"> mixing_beta = 0.3</span><br>
<span style="font-family:SimSun;"> electron_maxstep = 200</span><br>
<span style="font-family:SimSun;"> mixing_fixed_ns = 200</span><br>
<span style="font-family:SimSun;">/</span><br>
<span style="font-family:SimSun;">&IONS</span><br>
<span style="font-family:SimSun;"> ion_dynamics = 'bfgs'</span><br>
<span style="font-family:SimSun;">/</span><br>
<span style="font-family:SimSun;">&CELL</span><br>
<span style="font-family:SimSun;"> cell_dynamics = 'bfgs'</span><br>
<span style="font-family:SimSun;"> press = 200</span><br>
<span style="font-family:SimSun;"> press_conv_thr = 0.5</span><br>
<span style="font-family:SimSun;">/</span><br>
<span style="font-family:SimSun;">ATOMIC_SPECIES</span><br>
<span style="font-family:SimSun;">Fe1 55.845 026-Fe-lda-sp-bm3.vdb</span><br>
<span style="font-family:SimSun;">Fe2 55.845 026-Fe-lda-sp-bm3.vdb</span><br>
<span style="font-family:SimSun;">O 15.999 008-O-ca--bm3.vdb</span><br>
<span style="font-family:SimSun;"> CELL_PARAMETERS (angstrom)</span><br>
<span style="font-family:SimSun;"> 0.0000000000000000 2.1312141418500001 2.1312141418500001</span><br>
<span style="font-family:SimSun;"> 4.2624282837000003 0.0000000000000000 4.2624282837000003</span><br>
<span style="font-family:SimSun;"> 2.1312141418500001 2.1312141418500001 0.0000000000000000</span><br>
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<span style="font-family:SimSun;">ATOMIC_POSITIONS (crystal)</span><br>
<span style="font-family:SimSun;">Fe1 0.0000000000000000 0.0000000000000000 0.0000000000000000 </span><br>
<span style="font-family:SimSun;">Fe2 0.0000000000000000 0.5000000000000000 0.0000000000000000 </span><br>
<span style="font-family:SimSun;">O 0.5000000000000000 0.2500000000000000 0.5000000000000000 </span><br>
<span style="font-family:SimSun;">O 0.5000000000000000 0.7500000000000000 0.5000000000000000 </span><br>
<span style="font-family:SimSun;"> K_POINTS { automatic }</span><br>
<span style="font-family:SimSun;"> 12 12 12 0 0 0</span><br>
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