[QE-users] Relaxing magnetic structures

Hien Vo hvo at uchicago.edu
Wed Aug 12 19:39:07 CEST 2020


Hello QE community,

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!

INPUT: 

&CONTROL
calculation='vc-relax',
tprnfor=.TRUE.,
forc_conv_thr=1.0D-6,
etot_conv_thr=1.4D-9,
max_seconds=64800
/

&SYSTEM
ibrav=12,
celldm(1)=10.284016,celldm(2)=1.43711648,celldm(3)=1.011898,celldm(4)=-0.025604,
nat=20,ntyp=4,
occupations='smearing',degauss=0.0036,
ecutwfc=100,ecutrho=800,
nspin=2,starting_magnetization(2)=-0.7,starting_magnetization(3)=0.7,
lda_plus_u=.TRUE. Hubbard_U(2)=3
Hubbard_U(3)=3
/

&ELECTRONS
electron_maxstep=3000
mixing_beta=0.05D
conv_thr=1.4D-9
/

&IONS
trust_radius_ini=0.2
trust_radius_max=0.5
/

&CELL
/

ATOMIC_SPECIES
La 138.9055 La.pbe-spfn-kjpaw_psl.1.0.0.UPF
Co1 58.9332  Co.pbe-spn-kjpaw_psl.0.3.1.UPF
Co2 58.9332  Co.pbe-spn-kjpaw_psl.0.3.1.UPF
O  16.00    O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
La          0.50000    0.25000    0.00000
La          0.50000    0.75000    0.00000
La          0.00000    0.75000    0.50000
La          0.00000    0.25000    0.50000
Co2         0.00000    0.00000    0.00000
Co1         0.00000    0.50000    0.00000
Co1         0.50000    0.50000    0.50000
Co2         0.50000    0.00000    0.50000
O           0.00000    0.25000    0.06296
O           0.00000    0.75000    0.93704
O           0.28148    0.96852    0.21852
O           0.71852    0.03148    0.78148
O           0.21852    0.03148    0.71852
O           0.78148    0.96852    0.28148
O           0.71852    0.53148    0.21852
O           0.28148    0.46852    0.78148
O           0.78148    0.46852    0.71852
O           0.21852    0.53148    0.28148
O           0.50000    0.75000    0.56296
O           0.50000    0.25000    0.43704


OUTPUT OF RUN BEFORE FINAL SCF:

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000012   -0.00000087   -0.00000173
     atom    2 type  1   force =    -0.00000012    0.00000087    0.00000173
     atom    3 type  1   force =    -0.00000012    0.00000087   -0.00000173
     atom    4 type  1   force =     0.00000012   -0.00000087    0.00000173
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    6 type  2   force =    -0.00000000    0.00000000    0.00000000
     atom    7 type  2   force =     0.00000000   -0.00000000   -0.00000000
     atom    8 type  3   force =    -0.00000000   -0.00000000    0.00000000
     atom    9 type  4   force =     0.00000005   -0.00000028    0.00000287
     atom   10 type  4   force =    -0.00000005    0.00000028   -0.00000287
     atom   11 type  4   force =     0.00000119    0.00000007   -0.00000115
     atom   12 type  4   force =    -0.00000119   -0.00000007    0.00000115
     atom   13 type  4   force =    -0.00000119   -0.00000007   -0.00000115
     atom   14 type  4   force =     0.00000119    0.00000007    0.00000115
     atom   15 type  4   force =    -0.00000118   -0.00000098   -0.00000108
     atom   16 type  4   force =     0.00000118    0.00000098    0.00000108
     atom   17 type  4   force =     0.00000118    0.00000098   -0.00000108
     atom   18 type  4   force =    -0.00000118   -0.00000098    0.00000108
     atom   19 type  4   force =    -0.00000005    0.00000028    0.00000287
     atom   20 type  4   force =     0.00000005   -0.00000028   -0.00000287

     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.00
   0.00000000   0.00000000   0.00000000          0.00      0.00      0.00
   0.00000000  -0.00000002   0.00000000          0.00     -0.00      0.00
   0.00000000   0.00000000  -0.00000000          0.00      0.00     -0.00

     Message from routine bfgs:
     history already reset at previous step: stopping

     bfgs converged in  30 scf cycles and  29 bfgs steps
     (criteria: energy <  1.4E-09 Ry, force <  1.0E-06Ry/Bohr, cell <  5.0E-01kbar)

     End of BFGS Geometry Optimization

     Final enthalpy =   -3840.8280670928 Ry
Begin final coordinates
     new unit-cell volume =   1540.07698 a.u.^3 (   228.21586 Ang^3 )
     density =      7.15506 g/cm^3

CELL_PARAMETERS (alat= 10.28401600)
   0.992999501   0.012644330   0.000000000
  -0.018068355   1.404995305   0.000000000
   0.000000000   0.000000000   1.014750287

ATOMIC_POSITIONS (crystal)
La       0.499998392   0.250000173  -0.003228188
La       0.500001608   0.749999827   0.003228188
La       0.000001608   0.749999827   0.496771812
La      -0.000001608   0.250000173   0.503228188
Co2      0.000000000   0.000000000   0.000000000
Co1     -0.000000000   0.500000000   0.000000000
Co1      0.500000000   0.500000000   0.500000000
Co2      0.500000000   0.000000000   0.500000000
O        0.000000937   0.250000107   0.072799662
O       -0.000000937   0.749999893   0.927200338
O        0.250055043   0.962702639   0.249942716
O        0.749944957   0.037297361   0.750057284
O        0.249944957   0.037297361   0.749942716
O        0.750055043   0.962702639   0.250057284
O        0.749947635   0.537297843   0.249945383
O        0.250052365   0.462702157   0.750054617
O        0.750052365   0.462702157   0.749945383
O        0.249947635   0.537297843   0.250054617
O        0.499999063   0.749999893   0.572799662
O        0.500000937   0.250000107   0.427200338
End final coordinates


OUTPUT FROM FINAL SCF RUN: 

     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.
 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         938     469    129                58844    20811    2997
     Max         939     471    130                58845    20812    2999
     Sum        9385    4699   1291               588445   208113   29981
 


     bravais-lattice index     =           12
     lattice parameter (alat)  =      10.2840  a.u.
     unit-cell volume          =    1540.0770 (a.u.)^3
     number of atoms/cell      =           20
     number of atomic types    =            4
     number of electrons       =       184.00
     number of Kohn-Sham states=          110
     kinetic-energy cutoff     =     100.0000  Ry
     charge density cutoff     =     800.0000  Ry
     convergence threshold     =      2.3E-11
     mixing beta               =       0.0500
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA PW PBX PBC ( 1  4  3  4 0 0)

     celldm(1)=  10.213861  celldm(2)=   1.416338  celldm(3)=   1.019956
     celldm(4)=  -0.007299  celldm(5)=   0.000000  celldm(6)=   0.000000

…..

     atomic species   valence    mass     pseudopotential
        La            11.00   138.90550     La( 1.00)
        Co1           17.00    58.93320     Co( 1.00)
        Co2           17.00    58.93320     Co( 1.00)
        O              6.00    16.00000     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        La          -0.000
        Co1         -0.069
        Co2          0.069
        O            0.000

…..

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00001228    0.00097281    0.00036384
     atom    2 type  1   force =     0.00001228   -0.00097281   -0.00036384
     atom    3 type  1   force =     0.00001228   -0.00097281    0.00036384
     atom    4 type  1   force =    -0.00001228    0.00097281   -0.00036384
     atom    5 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    6 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    7 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    8 type  3   force =     0.00000000    0.00000000    0.00000000
     atom    9 type  4   force =     0.00000007   -0.00000556    0.00123004
     atom   10 type  4   force =    -0.00000007    0.00000556   -0.00123004
     atom   11 type  4   force =    -0.00000878    0.00068623    0.00000095
     atom   12 type  4   force =     0.00000878   -0.00068623   -0.00000095
     atom   13 type  4   force =     0.00000878   -0.00068623    0.00000095
     atom   14 type  4   force =    -0.00000878    0.00068623   -0.00000095
     atom   15 type  4   force =     0.00000535   -0.00045735    0.00000063
     atom   16 type  4   force =    -0.00000535    0.00045735   -0.00000063
     atom   17 type  4   force =    -0.00000535    0.00045735    0.00000063
     atom   18 type  4   force =     0.00000535   -0.00045735   -0.00000063
     atom   19 type  4   force =    -0.00000007    0.00000556    0.00123004
     atom   20 type  4   force =     0.00000007   -0.00000556   -0.00123004

     Total force =     0.003618     Total SCF correction =     0.000003

     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    5.83
   0.00004353   0.00000056   0.00000000          6.40      0.08      0.00
   0.00000056   0.00002911   0.00000000          0.08      4.28      0.00
   0.00000000   0.00000000   0.00004631          0.00      0.00      6.81


Best,

Hien Vo

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