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        In my "vc-relax" calculations, when pressures exceeding 100 kbar are applied, the resulting pressure values in the .out file are negative.
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        After adjusting the parameters, the pressure became positive.
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        But even with the "electron_maxstep = 500", the calculation has not converged.
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        <img src="cid:3873e5a7$1$1943fdb3431$Coremail$lixiaohong$apm.ac.cn" alt=""> 
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        <img src="cid:4da2d315$2$1943fdb3431$Coremail$lixiaohong$apm.ac.cn" alt=""> 
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        May I ask if there is an issue with my .in file?
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        Which parameters should be modified to resolve this problem?
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        <span style="font-family:SimSun;">&CONTROL</span> <span style="font-family:SimSun;">  calculation  = "vc-relax"</span> <span style="font-family:SimSun;">  prefix = 'B1'</span> <span style="font-family:SimSun;">  outdir = './scratch/'</span> <span style="font-family:SimSun;">  pseudo_dir = '/public3/home/m6s000443/FeO-vc-relax/pseudo'</span> <span style="font-family:SimSun;">  tstress = .true.</span> <span style="font-family:SimSun;">  tprnfor = .true.</span> <span style="font-family:SimSun;">/</span> <span style="font-family:SimSun;">&SYSTEM</span> <span style="font-family:SimSun;">  ibrav     = 0,</span> <span style="font-family:SimSun;">  nat       = 4,</span> <span style="font-family:SimSun;">  ntyp      = 3,</span> <span style="font-family:SimSun;">  ecutwfc   = 50,</span> <span style="font-family:SimSun;">  ecutrho   = 500.0,</span> <span style="font-family:SimSun;">  nspin     = 2,</span> <span style="font-family:SimSun;">  nbnd      = 35,</span> <span style="font-family:SimSun;">  starting_magnetization(1)=4.0,</span> <span style="font-family:SimSun;">  starting_magnetization(2)=-4.0,</span> <span style="font-family:SimSun;">  occupations='smearing', </span> <span style="font-family:SimSun;">  smearing='gauss', </span> <span style="font-family:SimSun;">  degauss=0.02</span> <span style="font-family:SimSun;">  tot_magnetization = 0.0</span> <span style="font-family:SimSun;">  lda_plus_u = .true.,</span> <span style="font-family:SimSun;">  lda_plus_u_kind = 0,</span> <span style="font-family:SimSun;">  Hubbard_U(1) = 3.3734</span> <span style="font-family:SimSun;">  Hubbard_U(2) = 3.3734</span> <span style="font-family:SimSun;">  starting_ns_eigenvalue(3,2,1) = 1</span> <span style="font-family:SimSun;">  starting_ns_eigenvalue(3,1,2) = 1</span> <span style="font-family:SimSun;">  U_projection_type = 'ortho-atomic'</span> <span style="font-family:SimSun;">/</span> <span style="font-family:SimSun;">&ELECTRONS</span> <span style="font-family:SimSun;">   conv_thr =  1.d-6</span> <span style="font-family:SimSun;">   mixing_beta = 0.7</span> <span style="font-family:SimSun;">   mixing_mode = 'TF'</span> <span style="font-family:SimSun;">   electron_maxstep = 300</span> <span style="font-family:SimSun;">   mixing_fixed_ns = 300</span> <span style="font-family:SimSun;">/</span> <span style="font-family:SimSun;">&IONS</span> <span style="font-family:SimSun;">   ion_dynamics='damp'</span> <span style="font-family:SimSun;">/</span> <span style="font-family:SimSun;">&CELL</span> <span style="font-family:SimSun;">  cell_dynamics = 'damp-w'</span> <span style="font-family:SimSun;">  press = 110</span> <span style="font-family:SimSun;">  press_conv_thr = 0.5</span> <span style="font-family:SimSun;">/</span> <span style="font-family:SimSun;">ATOMIC_SPECIES</span> <span style="font-family:SimSun;">Fe1 55.845 026-Fe-lda-sp-bm3.vdb</span> <span style="font-family:SimSun;">Fe2 55.845 026-Fe-lda-sp-bm3.vdb</span> <span style="font-family:SimSun;">O  15.999  008-O-ca--bm3.vdb</span> <span style="font-family:SimSun;"> CELL_PARAMETERS (angstrom)</span> <span style="font-family:SimSun;">  0.0000000000000000    2.1312141418500001    2.1312141418500001</span> <span style="font-family:SimSun;">  4.2624282837000003    0.0000000000000000    4.2624282837000003</span> <span style="font-family:SimSun;">  2.1312141418500001    2.1312141418500001    0.0000000000000000</span> <span style="font-family:SimSun;"> </span> <span style="font-family:SimSun;">ATOMIC_POSITIONS (crystal)</span> <span style="font-family:SimSun;">Fe1   0.0000000000000000    0.0000000000000000    0.0000000000000000 </span> <span style="font-family:SimSun;">Fe2   0.0000000000000000    0.5000000000000000    0.0000000000000000     </span> <span style="font-family:SimSun;">O     0.5000000000000000    0.2500000000000000    0.5000000000000000      </span> <span style="font-family:SimSun;">O     0.5000000000000000    0.7500000000000000    0.5000000000000000   </span> <span style="font-family:SimSun;">  K_POINTS { automatic }</span> <span style="font-family:SimSun;">   6  6  6  0  0  0</span> 
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<pre wrap="soft" style="font-family:SimSun;font-size:14px;overflow-wrap:break-word;">Xiaohong Li
Innovation Academy for Precision Measurement Science and Technology, 
Chinese Academy of Sciences, 
Wuhan, China</pre>
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