[QE-users] Environ Bands Not Converging

[Lance Kavalsky]

Hello all,


I am currently trying to use Environ and am experiencing difficulty. When running vc-relax I am receiving the error "bands not converged". This is despite changing the environ_thr, tol, solvent_mode, conv_thr, diagonalization, and mixing_mode. I have yet to see it complete a single full scf cycle, and watching the estimated scf accuracy it will periodically explode hitting values as large as 1700 Ry before finally giving the error message.


Any additional suggestions would be very much appreciated. Both the pw.x and environ.in files have been pasted below. I am using QE 6.2.1 and Environ 1.0.


Thanks,

Lance Kavalsky

University of Toronto



&control
    disk_io='high'
    tprnfor = .TRUE.
    restart_mode = 'from_scratch',
    prefix = 'all',
    calculation ='vc-relax',
    outdir = './all',
    Pseudo_dir = '~/qe_pseudo'
    nstep = 1000000

/

&system
    assume_isolated = 'slabz'
    ibrav=0,
    nat=33,
    nbnd=120
    nosym= .TRUE
    ntyp=2,
    ecutwfc=60,
    degauss=0.02,
    occupations='smearing'
    smearing='mp'
    vdw_corr='grimme-d2',
/

 &electrons
    mixing_mode='local-TF',
    mixing_beta=0.2,
    electron_maxstep=200,
    conv_thr = 1.D-5
/

&ions

/

&cell

/

CELL_PARAMETERS

  18.638982356   0.000000000   0.000000000
  -9.319491169  16.141832210   0.000000000
   0.000000000   0.000000000  43.442244346

ATOMIC_SPECIES

C 12.0107 C.pbe-n-kjpaw_psl.0.1.UPF
Li 6.94   Li.pbe-s-kjpaw_psl.0.2.1.UPF

ATOMIC_POSITIONS angstrom

Li       2.465903098   2.847312956   7.998767559
C       -0.001222067  -0.002150713   5.748168621
C       -0.006894107   1.419668805   5.748711907
C       -1.235385692   2.135486140   5.748168054
C       -1.235385692   3.559103273   5.748168054
C       -2.465827629   4.271813207   5.747820607
C       -2.465827488   5.694593503   5.747451858
C       -3.697991730   6.405978452   5.747822309
C       -3.699995777   7.827928911   5.748170451
C        2.465832575  -0.007964030   5.748711231
C        2.465830973   1.415317747   5.733405805
C        1.225702627   2.131306376   5.733413904
C        1.225702627   3.563283037   5.733413904
C       -0.006894107   4.274920608   5.748711907
C       -0.001222067   5.696740126   5.748168621
C       -1.233668925   6.405976111   5.747821630
C       -1.231667255   7.827928014   5.748169206
C        4.932884056  -0.002150957   5.748168156
C        4.938555745   1.419665120   5.748705064
C        3.705961632   2.131305141   5.733395741
C        3.705961632   3.563284272   5.733395741
C        2.465830973   4.279271666   5.733405805
C        2.465832575   5.702553443   5.748711231
C        1.231662375   6.408544130   5.748170451
C        1.233666422   7.830494589   5.747822309
C        7.397488816  -0.000004090   5.747451858
C        7.397488675   1.422776206   5.747820607
C        6.167048845   2.135488891   5.748165854
C        6.167048845   3.559100522   5.748165854
C        4.938555745   4.274924293   5.748705064
C        4.932884056   5.696740370   5.748168156
C        3.699990897   6.408545027   5.748169206
C        3.697989227   7.830496930   5.747821630


K_POINTS automatic
4 4 1 0 0 0



environ.in


&ENVIRON
environ_type='input',
env_static_permittivity=7.58
environ_thr=5.0
/
 &BOUNDARY
solvent_mode='full'
/
 &ELECTROSTATIC
   pbc_correction = 'parabolic'
   pbc_dim = 2
   pbc_axis = 3
   tol = 1.D-13
 /




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