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