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Hello all,


I performed phonon calculations with abinit4.3.4 on hcp Fe, but the SCF 
of 2DEtotal couldnt achieve convegence. 

Could someone give me some suggestions?

Thanks in advance,

Shihn Lun.

-----Here is SCF of 2DEtotal---------------------------------
iter        2DEtotal(Ha)       deltaE(Ha)  residm       vres2
 ETOT  1   173532.76308726     1.678E+05 3.071E+02  4.211E+09
 ETOT  2   24623582.047656     2.445E+07 1.156E+04  5.633E+11
 ETOT  3   875.75733187966    -2.462E+07 2.245E+03  6.211E+06
 ETOT  4   116750.52538957     1.159E+05 4.462E+02  2.579E+09
 ETOT  5   44103.378008235    -7.265E+04 2.870E+02  5.079E+08
 ETOT  6   7664.3071749092    -3.644E+04 3.534E+01  6.766E+07
 ETOT  7   39.342515232273    -7.625E+03 1.486E+02  5.777E+05
 ETOT  8   649.43292516473     6.101E+02 3.655E+01  1.266E+07
 ETOT  9   582.25803934877    -6.717E+01 7.458E+00  1.061E+07
 ETOT 10   490.18175965902    -9.208E+01 4.108E+01  9.216E+06
 ETOT 11   39.164988665323    -4.510E+02 1.503E+02  6.448E+05
 ETOT 12   39.166138490276     1.150E-03 2.228E+01   6.479E+05
 ETOT 13   183.86128053297     1.447E+02 2.329E+02  3.997E+06
 ETOT 14   39.146511382867    -1.447E+02 3.545E+00  6.612E+05
 ETOT 15   83.052082139086     4.391E+01 1.814E+02  2.082E+06
 ETOT 16   39.138489619494    -4.391E+01 3.581E+00  6.693E+05
 ETOT 17   39.139157669681     6.681E-04 1.510E+02  6.685E+05
 ETOT 18   39.140543998632     1.386E-03 1.704E+01  6.716E+05
 ETOT 19   39.139464917063    -1.079E-03 1.509E+02  6.676E+05
 ETOT 20   39.139653631427     1.887E-04 3.586E+00  6.703E+05
 ETOT 21   58.691656371795     1.955E+01 1.698E+02  1.488E+06
 ETOT 22   58.690926268168    -7.301E-04 4.124E+00  1.488E+06
 ETOT 23   26.058871485224    -3.263E+01 2.554E+02 5.471E+05
 ETOT 24   38.983338092823     1.292E+01 4.868E+00  9.561E+05
 ETOT 25   24.680397275406    -1.430E+01 2.427E+02  4.120E+05
 ETOT 26   29.886409633942     5.206E+00 1.508E+01  7.051E+05
 ETOT 27   23.461627521317    -6.425E+00 6.725E+00  5.235E+05
 ETOT 28   124.21653486325     1.008E+02 5.606E+01  2.455E+06
 ETOT 29   21.104557952546    -1.031E+02 6.833E+00  4.621E+05
 ETOT 30   371.99762860457     3.509E+02 4.664E+00  5.949E+06
 ETOT 31   19.697863119115    -3.523E+02 5.774E+00  4.260E+05
 ETOT 32   422.01343513567     4.023E+02 4.737E+00  6 .553E+06
 ETOT 33   18.796888890175    -4.032E+02 5.182E+00  4.030E+05
 ETOT 34   441.03919728833     4.222E+02 1.258E+01  6.756E+06
 ETOT 35   18.201387432685    -4.228E+02 5.071E+00  3.878E+05
 ETOT 36   451.25180906591     4.331E+02 4.194E+00   6.857E+06
 ETOT 37   17.800374871810    -4.335E+02 5.082E+00   3.776E+05
 ETOT 38   457.54391851466     4.397E+02 4.140E+00   6.916E+06
 ETOT 39   17.527031636712    -4.400E+02 5.089E+00   3.706E+05
 ETOT 40   461.65979099557     4.441E+02 4.103E+00   6.954E+06
 ETOT 41   17.339179755903    -4.443E+02 5.094E+00   3.658E+05
 ETOT 42   464.43115742913     4.471E+02 4.501E+00   6.978E+06
 ETOT 43   17.209354174118    -4.472E+02 5.097E+00   3.625E+05
 ETOT 44   466.32579269219     4.491E+02 4.060E+00   6.995E+06
 ETOT 45   17.119282310976    -4.492E+02 5.099E+00   3.602E+05
 ETOT 46   467.63236452443     4.505E+02 4.822E+00   7.007E+06
 ETOT 47   17.056622776631    -4.506E+02 5.101E+00   3.586E+05
 ETOT 48   468.53815284833     4.515E+02 4.918E+00   7.015E+06
 ETOT 49   17.012951170337    -4.515E+02 5.102E+00   3.575E+05
 ETOT 50   469.16808778306     4.522E+02 4.986E+00   7.020E+06
 ETOT 51   16.982473702915    -4.522E+02 5.102E+00   3.567E+05
 ETOT 52   469.60711576145     4.526E+02 5.034E+00   7.024E+06
---------------------------------------------------------------

-------------------Here is my input file-----------------------
ndtset 3

#Ground state calculation
  kptopt1   1
  tolvrs1   1.0d-22
    iscf1   5

#Non-self consistent ground-state calculation
    nqpt2   1
     qpt2   0.25 0.0 0.0
  getwfk2   1
  getden2   1
  kptopt2   3
    iscf2  -2
  tolwfr2   1.0d-22

#Response Function calculation
  rfphon3   1
 rfatpol3   1 2
   rfdir3   1 1 1
    nqpt3   1
     qpt3   0.25 0.0 0.0
  getwfk3   1
  getwfq3   -1
  kptopt3   3
  tolvrs3   1.0d-10
    iscf3   5

#Common data
 ecut 30
 acell 4.6 4.6 7.512
 angdeg 90 90 120
 nband 30
 ngkpt 12 12 9
 nline 5
 ixc    7
 natom  2
 nsppol 2
 nstep 80
 spinat 0 0 -4
        0 0 4
 ntypat  1
 occopt 4
 typat  1 1
 xred
  0.333333   0.666667   0.250000
 -0.333333  -0.666667   0.750000
 znucl 26.0
---------------------------------------------------------------