Hi,<br><br>     I seem to have a problem doing "vc-relax" with the 
"starting_magnetization" initialization turned on.<br><br>     I can always do a 
regular "relax" with the starting_magnetization guess, and the structure
 will relax with a magnetic state constrained to my *fixed* unit cell dimensions. However, 
when I do a *vc-relax* with starting_magnetization set to any non-zero 
value, the 2nd step in the cell relaxation always reverts to the 
spin-unpolarized case (and the optimization will continue with the 
spin-unpolarized case).<br>
<br>     I have attached an example of this behavior for a simple 
graphene nanoribbon.  After the first step, the nanoribbon is magnetic 
and nonzero, but the 2nd step reverts back to a non-magnetic initial 
condition.<br><br>
     Is there any way around this (without constraining the 
magnetization to a fixed value for all steps)?<br><br>Thanks,<br>Bryan<br><br><br><br>&CONTROL<br>                
 calculation = 'vc-relax' ,<br>               etot_conv_thr = 1.0e-4 ,<br>
               forc_conv_thr = 1.0e-3 ,<br>                     tstress =
 .true. ,<br>                     tprnfor = .true. ,<br> /<br> &SYSTEM<br>                      
 ibrav = 8,<br>                   celldm(1) = 4.644592221,<br>
                   celldm(2) = 6.70720764,<br>                   
celldm(3) = 4.393200375,<br>                         nat = 10,<br>                       
 ntyp = 4,<br>                     ecutwfc = 60.D0 ,<br>                      
 nosym = .false. ,<br>
                        nbnd = 28,<br>                       nelec = 34,<br>                 
 tot_charge = 0.000000,<br>                 occupations = 'smearing' ,<br>                    
 degauss = 0.02 ,<br>                    smearing = 'gaussian' ,<br>
                       nspin = 2 ,<br>   starting_magnetization(1) = 
1.0,<br>   starting_magnetization(2) = -1.0,<br>   
starting_magnetization(3) = 1.0,<br>   starting_magnetization(4) = -1.0,<br> /<br> &ELECTRONS<br>
                    conv_thr = 1.D-6 ,<br>                 mixing_beta =
 0.7D0 ,<br> /<br> &IONS<br>                ion_dynamics = 'bfgs' ,<br>          
 pot_extrapolation = 'second_order' ,<br>           wfc_extrapolation = 
'second_order' ,<br>
            trust_radius_ini = 0.2D0 ,<br> /<br>ATOMIC_SPECIES<br>   
H1    1.00000  H.pbe-rrkjus.UPF<br>   C1   12.00000  C.pbe-rrkjus.UPF<br>  
 C2   12.00000  C.pbe-rrkjus.UPF<br>   H2    1.00000  H.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS
 crystal<br>
   H1      0.000000000    0.218692155    0.000000000    1  1  0<br>   
C1      0.000000000    0.284883518    0.000000000    1  1  0<br>   
C2      0.500000000    0.326062773    0.000000000    1  1  0<br>   
C1      0.500000000    0.413734370    0.000000000    1  1  0<br>
   C2      0.000000000    0.456468822    0.000000000    1  1  0<br>   
C1      0.000000000    0.543530576    0.000000000    1  1  0<br>   
C2      0.500000000    0.586265119    0.000000000    1  1  0<br>   
C1      0.500000000    0.673937250    0.000000000    1  1  0<br>
   C2      0.000000000    0.715116935    0.000000000    1  1  0<br>   
H2      0.000000000    0.781308481    0.000000000    1  1  0<br>K_POINTS
 automatic<br>  13 1 1   0 0 0