[QE-users] The pressure is negative and has not converged

[李孝红]

	In my "vc-relax" calculations, when pressures exceeding 100 kbar are applied, the resulting pressure values in the .out file are negative.




	After adjusting the parameters, the pressure became positive.






	But even with the "electron_maxstep = 500", the calculation has not converged.





















	May I ask if there is an issue with my .in file?






	Which parameters should be modified to resolve this problem?





&CONTROL  calculation  = "vc-relax"  prefix = 'B1'  outdir = './scratch/'  pseudo_dir = '/public3/home/m6s000443/FeO-vc-relax/pseudo'  tstress = .true.  tprnfor = .true./&SYSTEM  ibrav     = 0,  nat       = 4,  ntyp      = 3,  ecutwfc   = 50,  ecutrho   = 500.0,  nspin     = 2,  nbnd      = 35,  starting_magnetization(1)=4.0,  starting_magnetization(2)=-4.0,  occupations='smearing',   smearing='gauss',   degauss=0.02  tot_magnetization = 0.0  lda_plus_u = .true.,  lda_plus_u_kind = 0,  Hubbard_U(1) = 3.3734  Hubbard_U(2) = 3.3734  starting_ns_eigenvalue(3,2,1) = 1  starting_ns_eigenvalue(3,1,2) = 1  U_projection_type = 'ortho-atomic'/&ELECTRONS   conv_thr =  1.d-6   mixing_beta = 0.7   mixing_mode = 'TF'   electron_maxstep = 300   mixing_fixed_ns = 300/&IONS   ion_dynamics='damp'/&CELL  cell_dynamics = 'damp-w'  press = 110  press_conv_thr = 0.5/ATOMIC_SPECIESFe1 55.845 026-Fe-lda-sp-bm3.vdbFe2 55.845 026-Fe-lda-sp-bm3.vdbO  15.999  008-O-ca--bm3.vdb CELL_PARAMETERS (angstrom)  0.0000000000000000    2.1312141418500001    2.1312141418500001  4.2624282837000003    0.0000000000000000    4.2624282837000003  2.1312141418500001    2.1312141418500001    0.0000000000000000ATOMIC_POSITIONS (crystal)Fe1   0.0000000000000000    0.0000000000000000    0.0000000000000000 Fe2   0.0000000000000000    0.5000000000000000    0.0000000000000000     O     0.5000000000000000    0.2500000000000000    0.5000000000000000      O     0.5000000000000000    0.7500000000000000    0.5000000000000000     K_POINTS { automatic }   6  6  6  0  0  0




Xiaohong Li
Innovation Academy for Precision Measurement Science and Technology, 
Chinese Academy of Sciences, 
Wuhan, China
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