[Pw_forum] converged to wrong magnetic state of hcp cobalt in Opteron

[wlyim at puccini.che.pitt.edu]

Dear all,

I did a test on crystalline hcp cobalt by pwscf.2.1.4, both on Opteron
(pgf90 5.2-4, lam 7.1.1) and Origin. I found that the calculation 
converged to a wrong magnetic state in Opteron, while the calculation in 
Origin was okay.
==============================================================
Opteron result:
     the Fermi energy is    13.9304 ev

!    total energy              =  -148.81668356 ryd
     estimated scf accuracy    <        2.1E-12 ryd

     band energy sum           =    15.05020575 ryd
     one-electron contribution =     6.02718194 ryd
     hartree contribution      =    21.83280247 ryd
     xc contribution           =   -65.85608477 ryd
     ewald contribution        =  -110.85073891 ryd
     correction for metals     =     0.03015572 ryd

     total magnetization       =     3.75 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell
=======================================================
Orign result:
!    total energy              =  -148.87218353 ryd
     estimated scf accuracy    <        8.6E-13 ryd

     band energy sum           =    15.19971935 ryd
     one-electron contribution =     5.99807576 ryd
     hartree contribution      =    21.85114624 ryd
     xc contribution           =   -65.77200504 ryd
     ewald contribution        =  -110.85073891 ryd
     correction for metals     =    -0.09866157 ryd

     total magnetization       =     2.75 Bohr mag/cell
     absolute magnetization    =     3.00 Bohr mag/cell
=======================================================

I used the PBE uspp as provided in pwscf website. On the other hand, I 
have also tried the calculations on platinum, which is a closed-shell 
system, and I got essentially the same results from Opteron and Origin.

Does anyone experience a similar thing? I will be appreciated if someone 
can give a help hand.

Many thanks in advance!

I am also attaching the input file at the bottom of this meesage.

regards,
William


=================================================================
Co
Cobalt
 &control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='Co',
    pseudo_dir='/scratch/wlyim/work/Co/phonon/',
    outdir='/scratch/wlyim/work/Co/phonon/',
 /
 &system    
    nbnd=22,
    ibrav=4,
    celldm(1)= 4.7377320259662183,
    celldm(3)= 1.6329931618554500
    nat=2, ntyp=1,
    ecutwfc=30.0d0,
    ecutrho=180.0d0,
    occupations='smearing',
    smearing='m-v',
    degauss=0.070d0,
    nosym=.false.,
    nspin=2
    starting_magnetization(1)=1.00
    nr1s=24,nr2s=24,nr3s=36
 /
 &electrons
    conv_thr = 1.0d-11
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Co 58.933 Co.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Co  0.33333333333333333  0.66666666666666667  0.25000000  
Co  0.66666666666666667  0.33333333333333333  0.75000000 
K_POINTS {automatic}
9 9 6 0 0 0
=======================================================