[Pw_forum] Relaxation with Spin-Orbit Coupling
Julen Ibanez Azpiroz
julen.azpiroz at gmail.com
Tue Jul 13 11:59:03 CEST 2010
Hello, thanks for answering,
This is the input:
&control
calculation='relax',
dt=10.D0,
tstress=.true.
tprnfor=.true.
verbosity='high',
restart_mode='from_scratch',
prefix='si_dt_scalar',
pseudo_dir='./',
outdir='/lscratch/azpiroz/relax_sc_pos/'
forc_conv_thr=1.0D-4 ,
/
&system
ibrav=12,
celldm(1)= 7.30868, celldm(2)= 1, celldm(3)= 17.044354, celldm(4)= 0.5,
nat=26,
ntyp=2,
ecutwfc =45,
noncolin=.true.
lspinorb=.true.
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.05d0
/
&electrons
conv_thr=1.0e-6,
mixing_beta=0.3d0
/
&IONS
ion_dynamics = "damp",
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
ATOMIC_SPECIES
Si 28.086 Si.rel-pbe-rrkj.UPF
Tl 204.383 Tl.6d_relat_rrkj_nc.UPF
ATOMIC_POSITIONS
Tl 0.000000000 -0.000000003 -5.314678016 0 0 1
Si -0.500000000 -0.288675141 -4.796768286 0 0 1
Si -0.500000000 -0.288675106 -4.190720851 0 0 1
Si 0.000000000 0.000000030 -3.983120071 0 0 1
Si 0.000000000 0.000000005 -3.369968660 0 0 1
Si 0.500000000 0.288675142 -3.165727013 0 0 1
Si 0.500000000 0.288675167 -2.553252172 0 0 1
Si -0.500000000 -0.288675100 -2.348809321 0 0 1
Si -0.500000000 -0.288675113 -1.736391979 0 0 1
Si 0.000000000 0.000000020 -1.531756523 0 0 1
Si 0.000000000 0.000000029 -0.919281369 0 0 1
Si 0.500000000 0.288675161 -0.714766469 0 0 1
Si 0.500000000 0.288675135 -0.102266533 0 0 1
Si -0.500000000 -0.288675135 0.102266533 0 0 1
Si -0.500000000 -0.288675161 0.714766469 0 0 1
Si 0.000000000 -0.000000029 0.919281369 0 0 1
Si 0.000000000 -0.000000020 1.531756523 0 0 1
Si 0.500000000 0.288675113 1.736391979 0 0 1
Si 0.500000000 0.288675100 2.348809321 0 0 1
Si -0.500000000 -0.288675167 2.553252172 0 0 1
Si -0.500000000 -0.288675142 3.165727013 0 0 1
Si 0.000000000 -0.000000005 3.369968660 0 0 1
Si 0.000000000 -0.000000030 3.983120071 0 0 1
Si 0.500000000 0.288675106 4.190720851 0 0 1
Si 0.500000000 0.288675141 4.796768286 0 0 1
Tl 0.000000000 0.000000003 5.314678016 0 0 1
K_POINTS {automatic}
16 16 1 0 0 0
This is the structure A, the output gives energy -207.10202515 Ry, but the
forces in the ouput are:
! total energy = -207.10202515 Ry
Harris-Foulkes estimate = -207.10202560 Ry
estimated scf accuracy < 0.00000040 Ry
convergence has been achieved in 19 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00000000 0.00000000 -0.01317569
atom 2 type 1 force = 0.00000000 0.00000000 -0.00615334
atom 3 type 1 force = 0.00000000 0.00000000 0.00105593
atom 4 type 1 force = 0.00000000 -0.00000001 -0.00059280
atom 5 type 1 force = 0.00000000 0.00000001 -0.00026662
atom 6 type 1 force = 0.00000000 0.00000000 0.00008699
atom 7 type 1 force = 0.00000000 0.00000000 -0.00000917
atom 8 type 1 force = 0.00000000 0.00000000 -0.00002700
atom 9 type 1 force = 0.00000000 0.00000000 0.00015023
atom 10 type 1 force = 0.00000000 0.00000000 -0.00013355
atom 11 type 1 force = 0.00000000 0.00000000 0.00004536
atom 12 type 1 force = 0.00000000 0.00000000 -0.00005356
atom 13 type 1 force = 0.00000000 0.00000000 0.00008346
atom 14 type 1 force = 0.00000000 0.00000000 -0.00008346
atom 15 type 1 force = 0.00000000 0.00000000 0.00005356
atom 16 type 1 force = 0.00000000 0.00000000 -0.00004536
atom 17 type 1 force = 0.00000000 0.00000000 0.00013355
atom 18 type 1 force = 0.00000000 0.00000000 -0.00015023
atom 19 type 1 force = 0.00000000 0.00000000 0.00002700
atom 20 type 1 force = 0.00000000 0.00000000 0.00000917
atom 21 type 1 force = 0.00000000 0.00000000 -0.00008699
atom 22 type 1 force = 0.00000000 -0.00000001 0.00026662
atom 23 type 1 force = 0.00000000 0.00000001 0.00059280
atom 24 type 1 force = 0.00000000 0.00000000 -0.00105593
atom 25 type 1 force = 0.00000000 0.00000000 0.00615334
atom 26 type 2 force = 0.00000000 0.00000000 0.01317569
as I said in the previous email, when SOC was not included the forces were
<1.0D-4Ry/au.
After many cycles it relaxes to structure B:
1 Tl tau( 1) = ( 0.0000000 -0.0000002 -5.4750706 )
2 Si tau( 2) = ( -0.5000000 -0.2886754 -4.9286617 )
3 Si tau( 3) = ( -0.5000000 -0.2886751 -4.3089294 )
4 Si tau( 4) = ( 0.0000000 0.0000001 -4.0900306 )
5 Si tau( 5) = ( 0.0000000 0.0000005 -3.4646493 )
6 Si tau( 6) = ( 0.5000000 0.2886757 -3.2486536 )
7 Si tau( 7) = ( 0.5000000 0.2886753 -2.6244846 )
8 Si tau( 8) = ( -0.5000000 -0.2886750 -2.4089562 )
9 Si tau( 9) = ( -0.5000000 -0.2886748 -1.7850326 )
10 Si tau( 10) = ( 0.0000000 0.0000002 -1.5698553 )
11 Si tau( 11) = ( 0.0000000 0.0000013 -0.9460530 )
12 Si tau( 12) = ( 0.5000000 0.2886761 -0.7311323 )
13 Si tau( 13) = ( 0.5000000 0.2886753 -0.1074118 )
14 Si tau( 14) = ( -0.5000000 -0.2886753 0.1074118 )
15 Si tau( 15) = ( -0.5000000 -0.2886761 0.7311323 )
16 Si tau( 16) = ( 0.0000000 -0.0000013 0.9460530 )
17 Si tau( 17) = ( 0.0000000 -0.0000002 1.5698553 )
18 Si tau( 18) = ( 0.5000000 0.2886748 1.7850326 )
19 Si tau( 19) = ( 0.5000000 0.2886750 2.4089562 )
20 Si tau( 20) = ( -0.5000000 -0.2886753 2.6244846 )
21 Si tau( 21) = ( -0.5000000 -0.2886757 3.2486536 )
22 Si tau( 22) = ( 0.0000000 -0.0000005 3.4646493 )
23 Si tau( 23) = ( 0.0000000 -0.0000001 4.0900306 )
24 Si tau( 24) = ( 0.5000000 0.2886751 4.3089294 )
25 Si tau( 25) = ( 0.5000000 0.2886754 4.9286617 )
26 Tl tau( 26) = ( 0.0000000 0.0000002 5.4750706 )
were the output says:
! total energy = -207.08193686 Ry
Harris-Foulkes estimate = -207.08193687 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 19 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.00000000 -0.00000001 -0.00021452
atom 2 type 1 force = 0.00000000 0.00000004 -0.00028392
atom 3 type 1 force = 0.00000000 0.00000004 -0.00036455
atom 4 type 1 force = 0.00000000 -0.00000001 -0.00029396
atom 5 type 1 force = 0.00000000 -0.00000002 -0.00029563
atom 6 type 1 force = 0.00000000 -0.00000008 -0.00028951
atom 7 type 1 force = 0.00000000 0.00000003 -0.00018682
atom 8 type 1 force = 0.00000000 0.00000006 -0.00026107
atom 9 type 1 force = 0.00000000 -0.00000026 -0.00008411
atom 10 type 1 force = 0.00000000 0.00000037 -0.00018718
atom 11 type 1 force = 0.00000000 -0.00000073 -0.00001065
atom 12 type 1 force = 0.00000000 0.00000047 -0.00011851
atom 13 type 1 force = 0.00000000 -0.00000049 0.00004827
atom 14 type 1 force = 0.00000000 0.00000049 -0.00004827
atom 15 type 1 force = 0.00000000 -0.00000047 0.00011851
atom 16 type 1 force = 0.00000000 0.00000073 0.00001065
atom 17 type 1 force = 0.00000000 -0.00000037 0.00018718
atom 18 type 1 force = 0.00000000 0.00000026 0.00008411
atom 19 type 1 force = 0.00000000 -0.00000006 0.00026107
atom 20 type 1 force = 0.00000000 -0.00000003 0.00018682
atom 21 type 1 force = 0.00000000 0.00000008 0.00028951
atom 22 type 1 force = 0.00000000 0.00000002 0.00029563
atom 23 type 1 force = 0.00000000 0.00000001 0.00029396
atom 24 type 1 force = 0.00000000 -0.00000004 0.00036455
atom 25 type 1 force = 0.00000000 -0.00000004 0.00028392
atom 26 type 2 force = 0.00000000 0.00000001 0.00021452
This is not forces <1.0D-4Ry/au, but its the most I could converge. The
energy is higher than in the first case. I do not know if it has something
to do with the problem, but the fully relativistic pseudopotentials were
checked in simpler systems giving good results. Thank you in advance
Julen
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