NaN energies in PSPW optimization


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Just Got Here
Hi,

I have been running into a weired problem while performing PSPW optimization. I get NaN energies after some steps.
Input file:
geometry units angstroms center noautosym noautoz print  
 system crystal 
   lat_a 5.1614d0 
   lat_b 8.9576d0 
   lat_c 8.5d0 
   alpha 91.03d0 
   beta 100.37d0 
   gamma 89.75d0 
 end
symmetry group P1
Al	0.50000	0.16700	0.00000
Si	0.74800	0.00000	0.31794
Si	0.75900	0.33100	0.31794
O	0.67100	0.00400	0.12431
O	0.72100	0.31900	0.12431
O	0.22100	0.18600	0.12431
O	0.05500	0.38700	0.38835
O	0.72400	0.16700	0.38835
O	0.55000	0.44800	0.36964
Al	0.00000	0.66700	0.00000
Al	0.50000	0.83300	0.00000
Al	0.00000	0.33300	0.00000
Si	0.24800	0.50000	0.31794
Si	0.25200	0.00000	0.78219
Si	0.75200	0.50000	0.78219
Si	0.25900	0.83100	0.31794
Si	0.24100	0.66900	0.78219
Si	0.74100	0.16900	0.78219
O	0.17100	0.50400	0.12431
O	0.32900	0.99600	0.97581
O	0.82900	0.49600	0.97581
O	0.22100	0.81900	0.12431
O	0.27900	0.68100	0.97581
O	0.77900	0.18100	0.97581
O	0.72100	0.68600	0.12431
O	0.77900	0.81400	0.97581
O	0.27900	0.31400	0.97581
O	0.55500	0.88700	0.38835
O	0.94500	0.61300	0.71178
O	0.44500	0.11300	0.71178
O	0.22400	0.66700	0.38835
O	0.27600	0.83300	0.71178
O	0.77600	0.33300	0.71178
O	0.05000	0.94800	0.36964
O	0.45000	0.55200	0.73049
O	0.95000	0.05200	0.73049
H	0.39073	0.18936	0.20026
H	0.88509	0.68784	0.20528
H	0.60592	0.79940	0.91223
H	0.11037	0.32205	0.90566                                            
end


nwpw
# lmbfgs
 XC pw91
 dft
 mult 1
 ewald_rcut 3.0
 ewald_ncut 8
# monkhorst-pack 2 2 2
 cutoff 40.0
end

driver; clear; maxiter 200; end; task pspw optimize ignore



Output is large, the first 21 steps look fine, this is the last one:

          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          * [ (Grassmann/Stiefel manifold implementation)  ] *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Wed Jun 14 21:37:41 2017  <<<
          ================ input data ========================
 pseudopotential is not correctly formatted:
 Al.vpp                                            
 
 Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/Al.vpp
 pseudopotential is not correctly formatted:
 Si.vpp                                            
 
 Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/Si.vpp
 pseudopotential is not correctly formatted:
 O.vpp                                             
 
 Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/O.vpp
 pseudopotential is not correctly formatted:
 H.vpp                                             
 
 Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/H.vpp

 input psi filename:/lustre/work/chme412/kkoocheki/PPL/perm/pplopt.movecs

 number of processors used:        32
 processor grid           :  32 x   1
 parallel mapping         :2d hilbert
 parallel mapping         :  balanced
 number of threads        :         1
 parallel io              :       off

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = restricted
      exchange-correlation = LDA (Vosko et al) parameterization

 elements involved in the cluster:
      1: Al  valence charge:  3.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   1.241   1.577   1.577
 
      2: Si  valence charge:  4.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   1.070   1.286   1.286
 
      3: O   valence charge:  6.0000  lmax=  2
             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.700   0.700   0.700
 
      4: S   valence charge:  6.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.843   0.955   0.955
 
      5: H   valence charge:  1.0000  lmax=  1
             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
             pseudpotential type            :   0
             highest angular component      :   1
             local potential used           :   1
             number of non-local projections:   1
             cutoff =   0.800   0.800
 

 total charge:   0.000

 atomic composition:
     Al  :    4     Si  :    8     O   :   20     S   :    4     H   :    4

 number of electrons: spin up=    96 (  96 per task)  down=    96 (  96 per task) (Fourier space)
 number of orbitals : spin up=    96 (  96 per task)  down=    96 (  96 per task) (Fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<   9.754   0.043   0.000 >
                  a2=<   0.000  16.927   0.000 >
                  a3=<  -2.890  -0.289  15.798 >
      reciprocal: b1=<   0.644   0.000   0.118 >
                  b2=<  -0.002   0.371   0.006 >
                  b3=<   0.000   0.000   0.398 >
      lattice:    a=       9.754 b=     16.927 c=      16.063
                  alpha=  91.030 beta= 100.370 gamma=  89.750
                  omega=      2608.3

      density cutoff= 80.000  fft= 40x 70x 70(    44574 waves     1392 per task)
      wavefnc cutoff= 40.000  fft= 40x 70x 70(    15743 waves      491 per task)
      Ewald summation: cut radius=    3.00  and  8
                       Madelung Wigner-Seitz= 1.59020812 (alpha= 2.56340270 rs= 8.53927591)

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=0.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =      1000 (   10 inner    100 outer )





== Energy Calculation ==


          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Wed Jun 14 21:37:44 2017  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
      10   -0.4029871877E+03   -0.67218E-04    0.10371E-05
      20   -0.4029873303E+03   -0.35802E-05    0.17251E-06
      30   -0.4029873364E+03   -0.17360E-06    0.98356E-09
      40   -0.4029873366E+03   -0.96578E-07    0.32746E-09
  *** tolerance ok. iteration terminated
     >>>  ITERATION ENDED   AT Wed Jun 14 21:38:10 2017  <<<


==  Summary Of Results  ==
 
 number of electrons: spin up=   96.00000  down=   96.00000 (real space)

 total     energy    :  -0.4029873366E+03 (   -0.10075E+02/ion)
 total orbital energy:  -0.5061941624E+01 (   -0.52729E-01/electron)
 hartree   energy    :   0.1099651422E+03 (    0.11455E+01/electron)
 exc-corr  energy    :  -0.9468591481E+02 (   -0.98631E+00/electron)
 ion-ion   energy    :  -0.3173108631E+03 (   -0.79328E+01/ion)

 kinetic (planewave) :   0.2615317017E+03 (    0.27243E+01/electron)
 V_local (planewave) :  -0.3611204507E+03 (   -0.37617E+01/electron)
 V_nl    (planewave) :  -0.1366951897E+01 (   -0.14239E-01/electron)
 V_Coul  (planewave) :   0.2199302844E+03 (    0.22909E+01/electron)
 V_xc.   (planewave) :  -0.1240365251E+03 (   -0.12920E+01/electron)
 Virial Coefficient  :  -0.1019354983E+01

 orbital energies:
     0.2678365E+00 (   7.288eV)
     0.2620996E+00 (   7.132eV)
     0.2617912E+00 (   7.124eV)
     0.2507476E+00 (   6.823eV)
     0.2464072E+00 (   6.705eV)
     0.2356103E+00 (   6.411eV)
     0.2323930E+00 (   6.324eV)
     0.2230283E+00 (   6.069eV)
     0.2034513E+00 (   5.536eV)
     0.1958812E+00 (   5.330eV)
     0.1957282E+00 (   5.326eV)
     0.1950014E+00 (   5.306eV)
     0.1927615E+00 (   5.245eV)
     0.1840187E+00 (   5.007eV)
     0.1822683E+00 (   4.960eV)
     0.1779693E+00 (   4.843eV)
     0.1743748E+00 (   4.745eV)
     0.1726303E+00 (   4.698eV)
     0.1664157E+00 (   4.528eV)
     0.1642215E+00 (   4.469eV)
     0.1620864E+00 (   4.411eV)
     0.1603094E+00 (   4.362eV)
     0.1567161E+00 (   4.264eV)
     0.1559281E+00 (   4.243eV)
     0.1546516E+00 (   4.208eV)
     0.1463360E+00 (   3.982eV)
     0.1458108E+00 (   3.968eV)
     0.1400328E+00 (   3.811eV)
     0.1399160E+00 (   3.807eV)
     0.1378867E+00 (   3.752eV)
     0.1297862E+00 (   3.532eV)
     0.1236684E+00 (   3.365eV)
     0.1136894E+00 (   3.094eV)
     0.1130217E+00 (   3.076eV)
     0.1095816E+00 (   2.982eV)
     0.1085418E+00 (   2.954eV)
     0.1041635E+00 (   2.834eV)
     0.1031785E+00 (   2.808eV)
     0.1028597E+00 (   2.799eV)
     0.9994219E-01 (   2.720eV)
     0.9706594E-01 (   2.641eV)
     0.9522845E-01 (   2.591eV)
     0.8671942E-01 (   2.360eV)
     0.7629984E-01 (   2.076eV)
     0.7189196E-01 (   1.956eV)
     0.6756477E-01 (   1.839eV)
     0.6705345E-01 (   1.825eV)
     0.6522039E-01 (   1.775eV)
     0.6399573E-01 (   1.741eV)
     0.5466736E-01 (   1.488eV)
     0.5160421E-01 (   1.404eV)
     0.4958333E-01 (   1.349eV)
     0.4114776E-01 (   1.120eV)
     0.3578985E-01 (   0.974eV)
     0.2935532E-01 (   0.799eV)
     0.2832390E-01 (   0.771eV)
     0.2120174E-01 (   0.577eV)
     0.1607140E-01 (   0.437eV)
     0.1302053E-01 (   0.354eV)
     0.1038132E-01 (   0.282eV)
     0.5105994E-02 (   0.139eV)
    -0.5802300E-02 (  -0.158eV)
    -0.1046128E-01 (  -0.285eV)
    -0.1147962E-01 (  -0.312eV)
    -0.1166140E-01 (  -0.317eV)
    -0.3878305E-01 (  -1.055eV)
    -0.4681664E-01 (  -1.274eV)
    -0.5004673E-01 (  -1.362eV)
    -0.7984783E-01 (  -2.173eV)
    -0.8397646E-01 (  -2.285eV)
    -0.1224578E+00 (  -3.332eV)
    -0.1235577E+00 (  -3.362eV)
    -0.1731054E+00 (  -4.710eV)
    -0.1790317E+00 (  -4.872eV)
    -0.1848998E+00 (  -5.031eV)
    -0.1956548E+00 (  -5.324eV)
    -0.4143606E+00 ( -11.275eV)
    -0.4162708E+00 ( -11.327eV)
    -0.4184511E+00 ( -11.387eV)
    -0.4210953E+00 ( -11.459eV)
    -0.4338260E+00 ( -11.805eV)
    -0.4383924E+00 ( -11.929eV)
    -0.4386163E+00 ( -11.935eV)
    -0.4393032E+00 ( -11.954eV)
    -0.4412795E+00 ( -12.008eV)
    -0.4421186E+00 ( -12.031eV)
    -0.4431775E+00 ( -12.060eV)
    -0.4445694E+00 ( -12.097eV)
    -0.4462950E+00 ( -12.144eV)
    -0.4558728E+00 ( -12.405eV)
    -0.4677403E+00 ( -12.728eV)
    -0.4761988E+00 ( -12.958eV)
    -0.4931514E+00 ( -13.419eV)
    -0.4990317E+00 ( -13.579eV)
    -0.4994515E+00 ( -13.591eV)
    -0.5242216E+00 ( -14.265eV)

 Total PSPW energy     :  -0.4029873366E+03


=== Spin Contamination ===
 
 <Sexact^2> =   0.000000000000000E+000
 <S^2>      =   0.000000000000000E+000
 


== Center of Charge ==

spin up     (    0.0406,    0.0307,    0.0249 )
spin down   (    0.0406,    0.0307,    0.0249 )
     total  (    0.0406,    0.0307,    0.0249 )
ionic       (    0.0229,    0.2544,    0.0066 )
crystal     (    0.0011,    0.0060,    0.0038 )


== Crystal Dipole ==

mu   =  (   -7.5823,   -4.7401,   -4.0516 ) au
|mu| =     9.8171 au,      24.9512 Debye


== Molecular Dipole wrt Center of Mass ==

mu   =  (   -3.3922,   42.9590,   -3.5111 ) au
|mu| =    43.2356 au,     109.8875 Debye


Translation force removed: (   -0.00018    0.00031    0.00005)


          =============  Ion Gradients =================
 Ion Forces:
        1 Al   (   -0.001674    0.003095    0.000476 )
        2 Si   (    0.000964   -0.000768    0.000026 )
        3 Si   (   -0.000370   -0.001025    0.001860 )
        4 O    (    0.000616    0.002075   -0.000066 )
        5 O    (   -0.001484   -0.002547   -0.000414 )
        6 S    (    0.001722    0.002717    0.000622 )
        7 O    (   -0.001784   -0.001018   -0.000051 )
        8 O    (    0.000179   -0.001875   -0.001774 )
        9 O    (    0.000416   -0.000921   -0.000723 )
       10 Al   (   -0.001135    0.003047    0.000652 )
       11 Al   (   -0.002821    0.002837   -0.001868 )
       12 Al   (   -0.000902    0.002560   -0.002555 )
       13 Si   (    0.000817    0.000448    0.000836 )
       14 Si   (   -0.001755   -0.000604    0.000673 )
       15 Si   (   -0.002290   -0.001585    0.000297 )
       16 Si   (   -0.000178   -0.000680    0.000933 )
       17 Si   (    0.001288    0.001669   -0.000200 )
       18 Si   (    0.001334    0.002298    0.000052 )
       19 O    (    0.000491    0.002099   -0.000785 )
       20 O    (    0.000226   -0.000491    0.001375 )
       21 O    (   -0.000031   -0.000529    0.000292 )
       22 O    (   -0.001516   -0.002208    0.000546 )
       23 O    (   -0.001210   -0.002850    0.000942 )
       24 O    (   -0.001359   -0.002423    0.001283 )
       25 S    (    0.001891    0.002832   -0.000709 )
       26 S    (    0.001576   -0.003445   -0.000206 )
       27 S    (    0.002521   -0.002031    0.001316 )
       28 O    (   -0.001551   -0.001053    0.000193 )
       29 O    (   -0.000968    0.000024   -0.001731 )
       30 O    (   -0.000790    0.000660   -0.002400 )
       31 O    (    0.000014   -0.002877   -0.002249 )
       32 O    (    0.000878   -0.001747   -0.001790 )
       33 O    (    0.000625   -0.000960   -0.001275 )
       34 O    (    0.000277   -0.000918   -0.001199 )
       35 O    (    0.000917   -0.000480    0.003077 )
       36 O    (    0.001519   -0.000784    0.002379 )
       37 H    (    0.000178   -0.001286   -0.001624 )
       38 H    (   -0.000046   -0.001392   -0.000878 )
       39 H    (    0.004351   -0.002127    0.002743 )
       40 H    (    0.003019   -0.000853    0.000647 )
        C.O.M. (    0.000000    0.000000    0.000000 )
          ===============================================
          |F|       =   0.175303E-01
          |F|/nion  =   0.438257E-03
          max|Fatom|=   0.556619E-02 (   0.286eV/Angstrom)



 output psi filename:/lustre/work/chme412/kkoocheki/PPL/perm/pplopt.movecs


== Timing ==

cputime in seconds
  prologue    :   0.226687E+01
  main loop   :   0.260513E+02
  epilogue    :   0.252847E+01
  total       :   0.308466E+02
  cputime/step:   0.201948E+00       (     129 evalulations,      32 linesearches)


Time spent doing                        total          step       percent
  total time                 :   0.308504E+02  0.239150E+00       100.0 %
  i/o time                   :   0.391458E+01  0.303456E-01        12.7 %
  FFTs                       :   0.332675E+00  0.257887E-02         1.1 %
  dot products               :   0.114924E+01  0.890886E-02         3.7 %
  geodesic                   :   0.965824E+00  0.748701E-02         3.1 %
  ffm_dgemm                  :   0.172802E+00  0.133955E-02         0.6 %
  fmf_dgemm                  :   0.650563E+00  0.504312E-02         2.1 %
  m_diagonalize              :   0.650866E-01  0.504547E-03         0.2 %
  exchange correlation       :   0.423030E+00  0.327930E-02         1.4 %
  local pseudopotentials     :   0.917196E-03  0.711005E-05         0.0 %
  non-local pseudopotentials :   0.134238E+01  0.104061E-01         4.4 %
  hartree potentials         :   0.983763E-02  0.762607E-04         0.0 %
  ion-ion interaction        :   0.100725E+00  0.780813E-03         0.3 %
  structure factors          :   0.194015E-01  0.150399E-03         0.1 %
  phase factors              :   0.989427E-04  0.766998E-06         0.0 %
  masking and packing        :   0.317727E+01  0.246300E-01        10.3 %
  queue fft                  :   0.219517E+02  0.170168E+00        71.2 %
  queue fft (serial)         :   0.403896E+01  0.313098E-01        13.1 %
  queue fft (message passing):   0.177802E+02  0.137831E+00        57.6 %
 
     >>>  JOB COMPLETED     AT Wed Jun 14 21:38:12 2017  <<<

  Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
  ---- ---------------- -------- -------- -------- -------- -------- --------
@   21    -402.98733661 -9.2D-04  0.05831  0.02359  0.00132  0.00646   2113.0


This is where I get the NaN energies:

          --------
          Step  22
          --------
 
 
                         Geometry "geometry" -> "geometry"
                         ---------------------------------
 
 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Al                  13.0000     2.81901480     1.36253440     0.01863815
    2 Si                  14.0000     3.51796527     8.85209956     2.64390883
    3 Si                  14.0000     3.56867102     2.90858034     2.63887588
    4 O                    8.0000     3.39686681     8.81796065     1.02019881
    5 O                    8.0000     3.59803767     2.80396194     1.00768026
    6 S                   16.0000     0.88932145     1.26019029     1.27346361
    7 O                    8.0000    -0.14326436     3.29501680     3.25360849
    8 O                    8.0000     3.20485958     1.40645490     3.15414811
    9 O                    8.0000     2.42891555     3.96787867     3.09278317
   10 Al                  13.0000     0.24093700     5.82828499     0.01653505
   11 Al                  13.0000     1.07033834     7.31022544     8.34291340
   12 Al                  13.0000    -1.52404105     2.82211917     8.34732764
   13 Si                  14.0000     0.94040425     4.36163785     2.64292379
   14 Si                  14.0000     0.28895549     8.83546019     5.73619205
   15 Si                  14.0000     2.87370756     4.37096155     5.73551224
   16 Si                  14.0000     0.98692078     7.37635957     2.63359365
   17 Si                  14.0000     0.24712927     5.82156045     5.71884794
   18 Si                  14.0000     2.82388340     1.35334174     5.71793788
   19 O                    8.0000     0.81922027     4.32665465     1.01895260
   20 O                    8.0000     0.45202981     8.83053570     7.35689927
   21 O                    8.0000     3.02875385     4.36454402     7.35867783
   22 O                    8.0000     1.02220667     7.26831579     1.00139830
   23 O                    8.0000     0.25183695     5.91738873     7.35385678
   24 O                    8.0000     2.82705041     1.44707794     7.35385705
   25 S                   16.0000     3.47486968     5.75122973     1.27991570
   26 S                   16.0000     2.95119994     7.44454551     7.07222769
   27 S                   16.0000     0.36122457     2.94616971     7.07387994
   28 O                    8.0000     2.43340768     7.78704348     3.25390389
   29 O                    8.0000     3.96351071     5.42786887     5.11652239
   30 O                    8.0000     1.38017994     0.93264750     5.11421655
   31 O                    8.0000     0.62837693     5.87478286     3.15419958
   32 O                    8.0000     0.60434816     7.32860846     5.21474492
   33 O                    8.0000     3.18782402     2.86095811     5.21600371
   34 O                    8.0000    -0.15450170     8.43394578     3.09320065
   35 O                    8.0000     1.38872875     4.76186608     5.26116502
   36 O                    8.0000     3.96643339     0.29470854     5.26446040
   37 H                    1.0000     1.17080853     1.76134188     2.48413372
   38 H                    1.0000     3.77191084     6.26600251     2.47937084
   39 H                    1.0000     2.48586383     7.07197489     5.85998368
   40 H                    1.0000    -0.06571002     2.52529147     5.87016592
 
      Lattice Parameters 
      ------------------ 
 
      lattice vectors in angstroms (scale by  1.889725989 to convert to a.u.)
 
      a1=<   5.161   0.023   0.000 >
      a2=<   0.000   8.958   0.000 >
      a3=<  -1.529  -0.153   8.360 >
      a=       5.161 b=      8.958 c=       8.500
      alpha=  91.030 beta= 100.370 gamma=  89.750
      omega=   386.5
 
      reciprocal lattice vectors in a.u.
 
      b1=<   0.644   0.000   0.118 >
      b2=<  -0.002   0.371   0.006 >
      b3=<   0.000   0.000   0.398 >
 
      Atomic Mass 
      ----------- 
 
      Al                26.981540
      Si                27.976930
      O                 15.994910
      S                 31.972070
      H                  1.007825
 
 
          ****************************************************
          *                                                  *
          *               NWPW PSPW Calculation              *
          *                                                  *
          * [ (Grassmann/Stiefel manifold implementation)  ] *
          *                                                  *
          *      [ NorthWest Chemistry implementation ]      *
          *                                                  *
          *            version #5.10   06/12/02              *
          *                                                  *
          *    This code was developed by Eric J. Bylaska,   *
          *    and was based upon algorithms and code        *
          *    developed by the group of Prof. John H. Weare *
          *                                                  *
          ****************************************************
     >>>  JOB STARTED       AT Wed Jun 14 21:38:50 2017  <<<
          ================ input data ========================
 pseudopotential is not correctly formatted:
 Al.vpp                                            
 
 Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/Al.vpp
 wavefunction adjust, new psi:pplopt.movecs                                     
 -   spin, nalpha, nbeta:                     1                    80
                     0

 input psi filename:/lustre/work/chme412/kkoocheki/PPL/perm/pplopt.movecs

 number of processors used:        32
 processor grid           :  32 x   1
 parallel mapping         :2d hilbert
 parallel mapping         :  balanced
 number of threads        :         1
 parallel io              :       off

 options:
      boundary conditions  = periodic    (version3)
      electron spin        = restricted
      exchange-correlation = LDA (Vosko et al) parameterization

 elements involved in the cluster:
      1: Al  valence charge:  3.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   1.241   1.577   1.577
 
      2: Si  valence charge:  0.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.000   0.000   0.000
 
      3: O   valence charge:  6.0000  lmax=  2
             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.700   0.700   0.700
 
      4: S   valence charge:  6.0000  lmax=  2
             comment    : Hamann pseudopotential
             pseudpotential type            :   0
             highest angular component      :   2
             local potential used           :   2
             number of non-local projections:   4
             cutoff =   0.843   0.955   0.955
 
      5: H   valence charge:  1.0000  lmax=  1
             comment    : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
             pseudpotential type            :   0
             highest angular component      :   1
             local potential used           :   1
             number of non-local projections:   1
             cutoff =   0.800   0.800
 

 total charge:   0.000

 atomic composition:
     Al  :    4     Si  :    8     O   :   20     S   :    4     H   :    4

 number of electrons: spin up=    80 (  80 per task)  down=    80 (  80 per task) (Fourier space)
 number of orbitals : spin up=    80 (  80 per task)  down=    80 (  80 per task) (Fourier space)

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<   9.754   0.043   0.000 >
                  a2=<   0.000  16.927   0.000 >
                  a3=<  -2.890  -0.289  15.798 >
      reciprocal: b1=<   0.644   0.000   0.118 >
                  b2=<  -0.002   0.371   0.006 >
                  b3=<   0.000   0.000   0.398 >
      lattice:    a=       9.754 b=     16.927 c=      16.063
                  alpha=  91.030 beta= 100.370 gamma=  89.750
                  omega=      2608.3

      density cutoff= 80.000  fft= 40x 70x 70(    44574 waves     1392 per task)
      wavefnc cutoff= 40.000  fft= 40x 70x 70(    15743 waves      491 per task)
      Ewald summation: cut radius=    3.00  and  8
                       Madelung Wigner-Seitz= 1.59020812 (alpha= 2.56340270 rs= 8.53927591)

 technical parameters:
      time step=      5.80     ficticious mass=  400000.0
      tolerance=0.100E-06 (energy)   0.100E-06 (density)
      maximum iterations =      1000 (   10 inner    100 outer )





== Energy Calculation ==


          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Wed Jun 14 21:38:52 2017  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
     -  15 steepest descent iterations performed
      10                 NaN            NaN            NaN
      20                 NaN            NaN            NaN
      30                 NaN            NaN            NaN
      40                 NaN            NaN            NaN
      50                 NaN            NaN            NaN
      60                 NaN            NaN            NaN
      70                 NaN            NaN            NaN
      80                 NaN            NaN            NaN
      90                 NaN            NaN            NaN
     100                 NaN            NaN            NaN
     110                 NaN            NaN            NaN
     120                 NaN            NaN            NaN
     130                 NaN            NaN            NaN
     140                 NaN            NaN            NaN
     150                 NaN            NaN            NaN
     160                 NaN            NaN            NaN
     170                 NaN            NaN            NaN
     180                 NaN            NaN            NaN
     190                 NaN            NaN            NaN
     200                 NaN            NaN            NaN
     210                 NaN            NaN            NaN
     220                 NaN            NaN            NaN
     230                 NaN            NaN            NaN
     240                 NaN            NaN            NaN
     250                 NaN            NaN            NaN
     260                 NaN            NaN            NaN
     270                 NaN            NaN            NaN
     280                 NaN            NaN            NaN
     290                 NaN            NaN            NaN
     300                 NaN            NaN            NaN
     310                 NaN            NaN            NaN
     320                 NaN            NaN            NaN
     330                 NaN            NaN            NaN
     340                 NaN            NaN            NaN
     350                 NaN            NaN            NaN
     360                 NaN            NaN            NaN
     370                 NaN            NaN            NaN
     380                 NaN            NaN            NaN
     390                 NaN            NaN            NaN
     400                 NaN            NaN            NaN
     410                 NaN            NaN            NaN
     420                 NaN            NaN            NaN
     430                 NaN            NaN            NaN
     440                 NaN            NaN            NaN
     450                 NaN            NaN            NaN


Any help appreciated.