[Pw_forum] Environ failed with graphene

Rolly Ng rollyng at gmail.com
Sun Sep 25 07:42:25 CEST 2016


Dear Oliviero,

I am trying to relax a gold-doped graphene supercell with 72 atoms in 
water using Environ.

My input/output files are attached, but I observed that the solvation 
energy became positive (which may be true?) but the optimization failed 
with following message.

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine  cdiaghg (310):
       problems computing cholesky
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

How can I solve the problem? Is the environ.in correct?

Thanks,
Rolly

-- 
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

-------------- next part --------------
&CONTROL
                 calculation = 'relax' ,
                      outdir = '/home/MS70/rolly/Graphene' ,
                  pseudo_dir = '/home/MS70/SSSP_acc_PBE' ,
                      prefix = 'Au_G_relax' ,
                   verbosity = 'low' ,
               etot_conv_thr = 1.0D-4 ,
               forc_conv_thr = 1.0D-3 ,
                       nstep = 100 ,
                     tstress = .false. ,
                     tprnfor = .false. ,
/

&SYSTEM
  		       ibrav = 14,
  		   celldm(1) = 27.8923575986d0, 
                   celldm(2) = 1.0000000000d0, 
                   celldm(3) = 1.6937669377d0,
                   celldm(4) = 0.0000000000d0, 
                   celldm(5) = 0.0000000000d0, 
                   celldm(6) = -0.5000000000d0,
  			 nat = 72,
  			ntyp = 2,
  		     ecutwfc = 50.0d0,
  		     ecutrho = 400.0d0,
  		   input_dft = 'PBE',
  		 occupations = 'smearing',
  		    smearing = 'gaussian',
  		     degauss = 0.002000d0,
		       nspin = 2,
   starting_magnetization(1) = 0.5,
/

&ELECTRONS
	    electron_maxstep = 1000 ,
  	     diagonalization = 'david',
  		    conv_thr = 1d-08,
  		 mixing_mode = 'local-TF',
  		 mixing_beta = 0.300d0,
/

&IONS
/

ATOMIC_SPECIES
    Au 196.96700 Au.pbe-nd-rrkjus.UPF 
    C 12.010700d0 C_pbe_v1.2.uspp.F.UPF

ATOMIC_POSITIONS {alat}
C       -0.011017097   0.050343903   0.145007009
C        0.072387600   0.097903734   0.146388356
C        0.155605339   0.049525458   0.144548781
C        0.239075743   0.097264800   0.147577034
C        0.322535983   0.049537627   0.143926492
C        0.405788571   0.097899279   0.145387379
C        0.489195733   0.050332851   0.144056177
C        0.572263751   0.098892816   0.145879945
C        0.655734388   0.051050664   0.146854431
C        0.739095887   0.099146301   0.147030015
C        0.822474581   0.051055137   0.147155254
C        0.905926934   0.098910602   0.146529267
C       -0.093958627   0.195120202   0.149970966
C       -0.010595778   0.242656549   0.156487992
C        0.072198407   0.193712270   0.154313680
C        0.155531323   0.240114245   0.164493136
C        0.239090850   0.192566762   0.158899815
C        0.322727344   0.240060727   0.163924072
C        0.406004137   0.193681673   0.153370506
C        0.488818001   0.242597761   0.155703730
C        0.572195899   0.195082449   0.149398315
C        0.655622256   0.243105226   0.149742696
C        0.739127227   0.195209878   0.147890119
C        0.822593542   0.243133668   0.150020357
C       -0.177155371   0.339216935   0.152812486
C       -0.093607547   0.387039302   0.158900567
C       -0.009967250   0.338957198   0.164886182
C        0.072930710   0.385773850   0.179832896
C        0.155247382   0.334131941   0.186219314
C        0.239313197   0.369785068   0.212119449
C        0.323123492   0.333999811   0.185816884
C        0.405378185   0.385643782   0.179151570
C        0.488228764   0.338873102   0.164176824
C        0.571832293   0.386992658   0.158352051
C        0.655396053   0.339188498   0.152529535
C        0.739103913   0.387149253   0.152156020
C       -0.260910968   0.483214615   0.152465893
C       -0.177222828   0.531210283   0.153287218
C       -0.093612108   0.483173735   0.159115428
C       -0.010308172   0.531422804   0.165426976
C        0.073120526   0.483151798   0.180324414
C        0.150629148   0.538490689   0.191632055
Au       0.239389822   0.487377501   0.285616583
C        0.327322401   0.538124635   0.190523118
C        0.405042866   0.483000341   0.179615301
C        0.488456748   0.531343602   0.164924536
C        0.571784571   0.483125493   0.158631106
C        0.655375526   0.531192684   0.153061727
C       -0.344476411   0.627282501   0.149765445
C       -0.260948186   0.675233292   0.146706941
C       -0.177410952   0.627291215   0.149796543
C       -0.094020974   0.675411387   0.150021242
C       -0.010612892   0.627727868   0.158661267
C        0.071902521   0.677279442   0.159850938
C        0.155396780   0.630982243   0.173705911
C        0.239044162   0.678949986   0.168296139
C        0.322631753   0.630813939   0.173368486
C        0.406180760   0.677191302   0.159899540
C        0.488704817   0.627668740   0.158512468
C        0.572124766   0.675383875   0.150157471
C       -0.427838282   0.771539779   0.145507796
C       -0.344374626   0.819427444   0.143081790
C       -0.260935301   0.771346071   0.143472842
C       -0.177497067   0.819441345   0.142584857
C       -0.094030753   0.771543521   0.144903711
C       -0.010940291   0.820202921   0.145111814
C        0.072399073   0.772869604   0.150802408
C        0.155578711   0.821224561   0.150796623
C        0.239065611   0.773489148   0.156240254
C        0.322571260   0.821214242   0.151046785
C        0.405731325   0.772848946   0.151272186
C        0.489085855   0.820192508   0.145909251

K_POINTS {automatic}
  6 6 1 0 0 0

-------------- next part --------------
 &ENVIRON
   !
   verbose = 0
   environ_thr = 1.d-4
   environ_type = water
   tolrhopol = 1.d-12
   mixrhopol = 0.5
   !
 /
-------------- next part --------------

     Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Sep2016 at 12:12:36 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    56 processors
     R & G space division:  proc/nbgrp/npool/nimage =      56
     Reading input from /home/MS70/rolly/Graphene/Au_G_H2O/Au_G_relax.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per k-point group (pool) will be used
     scalapack distributed-memory algorithm (size of sub-group:  5*  5 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         382     191     49                76786    27127    3609
     Max         383     192     50                76805    27170    3618
     Sum       21421   10711   2791              4300297  1520343  202363
 
     Generating pointlists ...
     new r_m :   0.0572 (alat units)  1.5955 (a.u.) for type    1
     new r_m :   0.0389 (alat units)  1.0854 (a.u.) for type    2


     bravais-lattice index     =           14
     lattice parameter (alat)  =      27.8924  a.u.
     unit-cell volume          =   31830.2432 (a.u.)^3
     number of atoms/cell      =           72
     number of atomic types    =            2
     number of electrons       =       295.00
     number of Kohn-Sham states=          178
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.3000
     number of iterations used =            8  local-TF  mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     nstep                     =          100

 

     Environ Module
     ==============

     Please cite
         "O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012);"
     in publications or presentations arising from this work.

     compensation onset threshold      =               0.1000E-03 
     switching function adopted        =                     SCCS 
     density limit for vacuum region   =               0.5000E-02 
     density limit for bulk solvent    =               0.1000E-03 
     static permittivity               =                    78.30 
     epsilon calculation mode          =               electronic 
     type of numerical differentiator  =            central diff. 
     number of points in num. diff.    =                        2 
     required accuracy                 =               0.1000E-11 
     linear mixing parameter           =                     0.50 
     surface tension in input (dyn/cm) =                    50.00 
     surface tension in internal units =               0.6423E-04 
     delta parameter for surface depth =               0.1000E-04 
     external pressure in input (GPa)  =                    -0.35 
     external pressure in inter. units =              -0.2379E-04 
 

     celldm(1)=  27.892358  celldm(2)=   1.000000  celldm(3)=   1.693767
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=  -0.500000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.693767 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.590400 )  


     PseudoPot. # 1 for Au read from file:
     /home/MS70/SSSP_acc_PBE/Au.pbe-nd-rrkjus.UPF
     MD5 check sum: 41a08e3cb62f65879dfe3845f8e5fcb7
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1279 points,  3 beta functions with: 
                l(1) =   2
                l(2) =   2
                l(3) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for C  read from file:
     /home/MS70/SSSP_acc_PBE/C_pbe_v1.2.uspp.F.UPF
     MD5 check sum: d1aef80898a10debaa0f26306b886e00
     Pseudo is Ultrasoft + core correction, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  721 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    1.100   1.100   1.100


     atomic species   valence    mass     pseudopotential
        Au            11.00   196.96700     Au( 1.00)
        C              4.00    12.01070     C ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Au           0.500
        C            0.000

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (  -0.0110171   0.0503439   0.1450070  )
         2           C   tau(   2) = (   0.0723876   0.0979037   0.1463884  )
         3           C   tau(   3) = (   0.1556053   0.0495255   0.1445488  )
         4           C   tau(   4) = (   0.2390757   0.0972648   0.1475770  )
         5           C   tau(   5) = (   0.3225360   0.0495376   0.1439265  )
         6           C   tau(   6) = (   0.4057886   0.0978993   0.1453874  )
         7           C   tau(   7) = (   0.4891957   0.0503329   0.1440562  )
         8           C   tau(   8) = (   0.5722638   0.0988928   0.1458799  )
         9           C   tau(   9) = (   0.6557344   0.0510507   0.1468544  )
        10           C   tau(  10) = (   0.7390959   0.0991463   0.1470300  )
        11           C   tau(  11) = (   0.8224746   0.0510551   0.1471553  )
        12           C   tau(  12) = (   0.9059269   0.0989106   0.1465293  )
        13           C   tau(  13) = (  -0.0939586   0.1951202   0.1499710  )
        14           C   tau(  14) = (  -0.0105958   0.2426565   0.1564880  )
        15           C   tau(  15) = (   0.0721984   0.1937123   0.1543137  )
        16           C   tau(  16) = (   0.1555313   0.2401142   0.1644931  )
        17           C   tau(  17) = (   0.2390908   0.1925668   0.1588998  )
        18           C   tau(  18) = (   0.3227273   0.2400607   0.1639241  )
        19           C   tau(  19) = (   0.4060041   0.1936817   0.1533705  )
        20           C   tau(  20) = (   0.4888180   0.2425978   0.1557037  )
        21           C   tau(  21) = (   0.5721959   0.1950824   0.1493983  )
        22           C   tau(  22) = (   0.6556223   0.2431052   0.1497427  )
        23           C   tau(  23) = (   0.7391272   0.1952099   0.1478901  )
        24           C   tau(  24) = (   0.8225935   0.2431337   0.1500204  )
        25           C   tau(  25) = (  -0.1771554   0.3392169   0.1528125  )
        26           C   tau(  26) = (  -0.0936075   0.3870393   0.1589006  )
        27           C   tau(  27) = (  -0.0099673   0.3389572   0.1648862  )
        28           C   tau(  28) = (   0.0729307   0.3857738   0.1798329  )
        29           C   tau(  29) = (   0.1552474   0.3341319   0.1862193  )
        30           C   tau(  30) = (   0.2393132   0.3697851   0.2121194  )
        31           C   tau(  31) = (   0.3231235   0.3339998   0.1858169  )
        32           C   tau(  32) = (   0.4053782   0.3856438   0.1791516  )
        33           C   tau(  33) = (   0.4882288   0.3388731   0.1641768  )
        34           C   tau(  34) = (   0.5718323   0.3869927   0.1583521  )
        35           C   tau(  35) = (   0.6553961   0.3391885   0.1525295  )
        36           C   tau(  36) = (   0.7391039   0.3871493   0.1521560  )
        37           C   tau(  37) = (  -0.2609110   0.4832146   0.1524659  )
        38           C   tau(  38) = (  -0.1772228   0.5312103   0.1532872  )
        39           C   tau(  39) = (  -0.0936121   0.4831737   0.1591154  )
        40           C   tau(  40) = (  -0.0103082   0.5314228   0.1654270  )
        41           C   tau(  41) = (   0.0731205   0.4831518   0.1803244  )
        42           C   tau(  42) = (   0.1506291   0.5384907   0.1916321  )
        43           Au  tau(  43) = (   0.2393898   0.4873775   0.2856166  )
        44           C   tau(  44) = (   0.3273224   0.5381246   0.1905231  )
        45           C   tau(  45) = (   0.4050429   0.4830003   0.1796153  )
        46           C   tau(  46) = (   0.4884567   0.5313436   0.1649245  )
        47           C   tau(  47) = (   0.5717846   0.4831255   0.1586311  )
        48           C   tau(  48) = (   0.6553755   0.5311927   0.1530617  )
        49           C   tau(  49) = (  -0.3444764   0.6272825   0.1497654  )
        50           C   tau(  50) = (  -0.2609482   0.6752333   0.1467069  )
        51           C   tau(  51) = (  -0.1774110   0.6272912   0.1497965  )
        52           C   tau(  52) = (  -0.0940210   0.6754114   0.1500212  )
        53           C   tau(  53) = (  -0.0106129   0.6277279   0.1586613  )
        54           C   tau(  54) = (   0.0719025   0.6772794   0.1598509  )
        55           C   tau(  55) = (   0.1553968   0.6309822   0.1737059  )
        56           C   tau(  56) = (   0.2390442   0.6789500   0.1682961  )
        57           C   tau(  57) = (   0.3226318   0.6308139   0.1733685  )
        58           C   tau(  58) = (   0.4061808   0.6771913   0.1598995  )
        59           C   tau(  59) = (   0.4887048   0.6276687   0.1585125  )
        60           C   tau(  60) = (   0.5721248   0.6753839   0.1501575  )
        61           C   tau(  61) = (  -0.4278383   0.7715398   0.1455078  )
        62           C   tau(  62) = (  -0.3443746   0.8194274   0.1430818  )
        63           C   tau(  63) = (  -0.2609353   0.7713461   0.1434728  )
        64           C   tau(  64) = (  -0.1774971   0.8194413   0.1425849  )
        65           C   tau(  65) = (  -0.0940308   0.7715435   0.1449037  )
        66           C   tau(  66) = (  -0.0109403   0.8202029   0.1451118  )
        67           C   tau(  67) = (   0.0723991   0.7728696   0.1508024  )
        68           C   tau(  68) = (   0.1555787   0.8212246   0.1507966  )
        69           C   tau(  69) = (   0.2390656   0.7734891   0.1562403  )
        70           C   tau(  70) = (   0.3225713   0.8212142   0.1510468  )
        71           C   tau(  71) = (   0.4057313   0.7728489   0.1512722  )
        72           C   tau(  72) = (   0.4890859   0.8201925   0.1459093  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0020
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0277778
        k(    2) = (   0.0000000   0.1924501   0.0000000), wk =   0.0555556
        k(    3) = (   0.0000000   0.3849002   0.0000000), wk =   0.0555556
        k(    4) = (   0.0000000  -0.5773503   0.0000000), wk =   0.0277778
        k(    5) = (   0.1666667   0.2886751   0.0000000), wk =   0.0555556
        k(    6) = (   0.1666667   0.4811252   0.0000000), wk =   0.0555556
        k(    7) = (   0.3333333   0.5773503   0.0000000), wk =   0.0555556
        k(    8) = (  -0.1666667   0.0962250   0.0000000), wk =   0.0555556
        k(    9) = (   0.1666667   0.0962250   0.0000000), wk =   0.0555556
        k(   10) = (  -0.3333333   0.1924501   0.0000000), wk =   0.0555556
        k(   11) = (   0.3333333   0.1924501   0.0000000), wk =   0.0555556
        k(   12) = (   0.5000000  -0.2886751   0.0000000), wk =   0.0277778
        k(   13) = (  -0.5000000  -0.2886751   0.0000000), wk =   0.0277778
        k(   14) = (  -0.1666667   0.2886751   0.0000000), wk =   0.0555556
        k(   15) = (   0.3333333  -0.0000000   0.0000000), wk =   0.0555556
        k(   16) = (  -0.1666667   0.4811252   0.0000000), wk =   0.0555556
        k(   17) = (  -0.3333333   0.3849002   0.0000000), wk =   0.0555556
        k(   18) = (   0.5000000   0.0962250   0.0000000), wk =   0.0555556
        k(   19) = (  -0.3333333  -0.3849002   0.0000000), wk =   0.0555556
        k(   20) = (   0.5000000  -0.0962250   0.0000000), wk =   0.0555556

     Dense  grid:  4300297 G-vectors     FFT dimensions: ( 180, 180, 320)

     Smooth grid:  1520343 G-vectors     FFT dimensions: ( 125, 125, 216)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         9.33 Mb     (    3435,  178)
        NL pseudopotentials            30.45 Mb     (    3435,  581)
        Each V/rho on FFT grid          5.93 Mb     (  194400,   2)
        Each G-vector array             0.59 Mb     (   76788)
        G-vector shells                 0.26 Mb     (   34042)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        37.32 Mb     (    3435,  712)
        Each subspace H/S matrix        0.31 Mb     (     142,  142)
        Each <psi_i|beta_j> matrix      1.58 Mb     (     581,  178)
        Arrays for rho mixing          23.73 Mb     (  194400,    8)

     Check: negative/imaginary core charge=   -0.000002    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000432
     Check: negative starting charge=(component2):   -0.000412

     starting charge  294.99701, renormalised to  295.00000

     negative rho (up, down):  4.315E-04 4.118E-04
     Starting wfc are  293 randomized atomic wfcs

     total cpu time spent up to now is      315.8 secs

     per-process dynamical memory:   522.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.765E-06 1.754E-06

     total cpu time spent up to now is     1017.0 secs

     total energy              =    -904.29848851 Ry
     Harris-Foulkes estimate   =    -906.91456855 Ry
     estimated scf accuracy    <      21.83252968 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.08896145 Ry
     PV energy                 =      -0.16003640 Ry

     total magnetization       =     2.65 Bohr mag/cell
     absolute magnetization    =     3.54 Bohr mag/cell

     iteration #  2     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.40E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.044E-07 2.070E-07

     total cpu time spent up to now is     1537.6 secs

     total energy              =    -904.06850937 Ry
     Harris-Foulkes estimate   =    -905.00369674 Ry
     estimated scf accuracy    <       5.82962945 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.08944320 Ry
     PV energy                 =      -0.16604208 Ry

     total magnetization       =     0.46 Bohr mag/cell
     absolute magnetization    =     0.98 Bohr mag/cell

     iteration #  3     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.119E-05 1.277E-05

     total cpu time spent up to now is     2050.3 secs

     total energy              =    -902.92820556 Ry
     Harris-Foulkes estimate   =    -904.08551863 Ry
     estimated scf accuracy    <       2.82017523 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09134346 Ry
     PV energy                 =      -0.17999745 Ry

     total magnetization       =     0.80 Bohr mag/cell
     absolute magnetization    =     0.95 Bohr mag/cell

     iteration #  4     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.56E-04,  avg # of iterations =  7.8

     negative rho (up, down):  9.535E-06 1.021E-05

     total cpu time spent up to now is     2681.3 secs

     total energy              =    -903.20015454 Ry
     Harris-Foulkes estimate   =    -903.16433416 Ry
     estimated scf accuracy    <       0.35393258 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09164886 Ry
     PV energy                 =      -0.17605296 Ry

     total magnetization       =     0.96 Bohr mag/cell
     absolute magnetization    =     0.99 Bohr mag/cell

     iteration #  5     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-04,  avg # of iterations = 11.2

     total cpu time spent up to now is     3332.1 secs

     total energy              =    -903.11806634 Ry
     Harris-Foulkes estimate   =    -903.12602689 Ry
     estimated scf accuracy    <       0.23227810 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09747153 Ry
     PV energy                 =      -0.15576495 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.03 Bohr mag/cell

     iteration #  6     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  7.87E-05,  avg # of iterations =  6.2

     total cpu time spent up to now is     3908.2 secs

     total energy              =    -903.08541086 Ry
     Harris-Foulkes estimate   =    -903.07423356 Ry
     estimated scf accuracy    <       0.13173677 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09174542 Ry
     PV energy                 =      -0.13571458 Ry

     total magnetization       =     0.99 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration #  7     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-05,  avg # of iterations = 11.0

     negative rho (up, down):  2.385E-05 6.604E-05

     total cpu time spent up to now is     4545.8 secs

     total energy              =    -903.06913259 Ry
     Harris-Foulkes estimate   =    -903.04486320 Ry
     estimated scf accuracy    <       0.07279961 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09103946 Ry
     PV energy                 =      -0.13082870 Ry

     total magnetization       =     0.99 Bohr mag/cell
     absolute magnetization    =     1.14 Bohr mag/cell

     iteration #  8     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.47E-05,  avg # of iterations =  7.9

     negative rho (up, down):  8.629E-02 8.796E-02

     total cpu time spent up to now is     5159.9 secs

     total energy              =    -903.06560280 Ry
     Harris-Foulkes estimate   =    -903.03134039 Ry
     estimated scf accuracy    <       0.05643989 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09029652 Ry
     PV energy                 =      -0.13375904 Ry

     total magnetization       =     0.99 Bohr mag/cell
     absolute magnetization    =     1.15 Bohr mag/cell

     iteration #  9     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.91E-05,  avg # of iterations = 12.2

     negative rho (up, down):  1.283E-01 1.298E-01

     total cpu time spent up to now is     5806.6 secs

     total energy              =    -903.06650334 Ry
     Harris-Foulkes estimate   =    -903.02407943 Ry
     estimated scf accuracy    <       0.03307809 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09025500 Ry
     PV energy                 =      -0.13559209 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.13 Bohr mag/cell

     iteration # 10     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.12E-05,  avg # of iterations =  6.5

     negative rho (up, down):  1.665E-01 1.675E-01

     total cpu time spent up to now is     6398.7 secs

     total energy              =    -903.06464417 Ry
     Harris-Foulkes estimate   =    -903.02142546 Ry
     estimated scf accuracy    <       0.02366929 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09048751 Ry
     PV energy                 =      -0.13823353 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 11     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  8.02E-06,  avg # of iterations = 16.1

     negative rho (up, down):  1.211E-01 1.218E-01

     total cpu time spent up to now is     7129.7 secs

     total energy              =    -903.05773968 Ry
     Harris-Foulkes estimate   =    -903.01753486 Ry
     estimated scf accuracy    <       0.01489313 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09049868 Ry
     PV energy                 =      -0.13862236 Ry

     total magnetization       =     0.99 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 12     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  5.05E-06,  avg # of iterations = 12.3

     negative rho (up, down):  1.277E-01 1.279E-01

     total cpu time spent up to now is     7814.2 secs

     total energy              =    -903.05499447 Ry
     Harris-Foulkes estimate   =    -903.01062352 Ry
     estimated scf accuracy    <       0.00884992 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09089599 Ry
     PV energy                 =      -0.13909833 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 13     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.00E-06,  avg # of iterations = 12.8

     negative rho (up, down):  7.175E-02 7.181E-02

     total cpu time spent up to now is     8513.1 secs

     total energy              =    -903.05273261 Ry
     Harris-Foulkes estimate   =    -903.00725310 Ry
     estimated scf accuracy    <       0.00406421 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09076407 Ry
     PV energy                 =      -0.13854283 Ry

     total magnetization       =     0.99 Bohr mag/cell
     absolute magnetization    =     1.13 Bohr mag/cell

     iteration # 14     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.38E-06,  avg # of iterations = 13.8

     negative rho (up, down):  4.110E-02 4.111E-02

     total cpu time spent up to now is     9226.3 secs

     total energy              =    -903.05206871 Ry
     Harris-Foulkes estimate   =    -903.00510995 Ry
     estimated scf accuracy    <       0.00138820 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09073686 Ry
     PV energy                 =      -0.13829795 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 15     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-07,  avg # of iterations =  7.7

     negative rho (up, down):  2.065E-02 2.065E-02

     total cpu time spent up to now is     9846.7 secs

     total energy              =    -903.05237682 Ry
     Harris-Foulkes estimate   =    -903.00457929 Ry
     estimated scf accuracy    <       0.00036096 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09071865 Ry
     PV energy                 =      -0.13823293 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 16     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.22E-07,  avg # of iterations = 12.6

     negative rho (up, down):  8.231E-03 8.232E-03

     total cpu time spent up to now is    10538.7 secs

     total energy              =    -903.05259940 Ry
     Harris-Foulkes estimate   =    -903.00488173 Ry
     estimated scf accuracy    <       0.00011071 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09072273 Ry
     PV energy                 =      -0.13821945 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 17     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  3.75E-08,  avg # of iterations = 13.8

     negative rho (up, down):  5.112E-03 5.140E-03

     add environment contribution to local potential
 Warning: Polarization charge not converged

     total cpu time spent up to now is    11273.7 secs

     total energy              =    -903.05267538 Ry
     Harris-Foulkes estimate   =    -903.00510911 Ry
     estimated scf accuracy    <       0.00003027 Ry
     solvation energy          =       0.00000000 Ry
     cavitation energy         =       0.09072271 Ry
     PV energy                 =      -0.13824871 Ry

     total magnetization       =     0.99 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 18     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 16.2

     negative rho (up, down):  5.216E-03 5.249E-03

     total cpu time spent up to now is    12378.0 secs

     total energy              =    -902.95784605 Ry
     Harris-Foulkes estimate   =    -900.29446105 Ry
     estimated scf accuracy    <       0.00842918 Ry
     solvation energy          =       0.12207339 Ry
     cavitation energy         =       0.09072242 Ry
     PV energy                 =      -0.13824519 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 19     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  3.4

     negative rho (up, down):  5.213E-03 5.243E-03

     total cpu time spent up to now is    12917.4 secs

     total energy              =    -902.95772488 Ry
     Harris-Foulkes estimate   =    -900.29447194 Ry
     estimated scf accuracy    <       0.00849846 Ry
     solvation energy          =       0.12206539 Ry
     cavitation energy         =       0.09072398 Ry
     PV energy                 =      -0.13825701 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 20     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.4

     negative rho (up, down):  4.380E-03 4.387E-03

     total cpu time spent up to now is    13441.3 secs

     total energy              =    -902.95744882 Ry
     Harris-Foulkes estimate   =    -900.29446206 Ry
     estimated scf accuracy    <       0.00844093 Ry
     solvation energy          =       0.12204679 Ry
     cavitation energy         =       0.09072809 Ry
     PV energy                 =      -0.13818585 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 21     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  4.921E-03 4.951E-03

     total cpu time spent up to now is    13960.0 secs

     total energy              =    -902.95686184 Ry
     Harris-Foulkes estimate   =    -900.29449116 Ry
     estimated scf accuracy    <       0.00866279 Ry
     solvation energy          =       0.12206780 Ry
     cavitation energy         =       0.09071985 Ry
     PV energy                 =      -0.13823509 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 22     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  4.670E-03 4.719E-03

     total cpu time spent up to now is    14477.8 secs

     total energy              =    -902.95668947 Ry
     Harris-Foulkes estimate   =    -900.29446410 Ry
     estimated scf accuracy    <       0.00849603 Ry
     solvation energy          =       0.12206340 Ry
     cavitation energy         =       0.09071457 Ry
     PV energy                 =      -0.13824364 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 23     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  5.978E-03 5.987E-03

     total cpu time spent up to now is    14998.2 secs

     total energy              =    -902.95503223 Ry
     Harris-Foulkes estimate   =    -900.29442251 Ry
     estimated scf accuracy    <       0.00830832 Ry
     solvation energy          =       0.12207483 Ry
     cavitation energy         =       0.09071801 Ry
     PV energy                 =      -0.13823298 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 24     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  5.905E-03 5.924E-03

     total cpu time spent up to now is    15517.5 secs

     total energy              =    -902.95774393 Ry
     Harris-Foulkes estimate   =    -900.29441635 Ry
     estimated scf accuracy    <       0.00831547 Ry
     solvation energy          =       0.12205702 Ry
     cavitation energy         =       0.09073085 Ry
     PV energy                 =      -0.13827413 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 25     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.5

     negative rho (up, down):  5.276E-03 5.296E-03

     total cpu time spent up to now is    16043.3 secs

     total energy              =    -902.95709739 Ry
     Harris-Foulkes estimate   =    -900.29447567 Ry
     estimated scf accuracy    <       0.00848596 Ry
     solvation energy          =       0.12205762 Ry
     cavitation energy         =       0.09072377 Ry
     PV energy                 =      -0.13825148 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 26     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  1.989E-02 2.032E-02

     total cpu time spent up to now is    16552.7 secs

     total energy              =    -902.92198384 Ry
     Harris-Foulkes estimate   =    -900.29444927 Ry
     estimated scf accuracy    <       0.00839961 Ry
     solvation energy          =       0.12163249 Ry
     cavitation energy         =       0.09050421 Ry
     PV energy                 =      -0.13921836 Ry

     total magnetization       =     0.95 Bohr mag/cell
     absolute magnetization    =     1.09 Bohr mag/cell

     iteration # 27     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  6.3

     negative rho (up, down):  4.595E-03 4.589E-03

     total cpu time spent up to now is    17516.8 secs

     total energy              =    -902.92749603 Ry
     Harris-Foulkes estimate   =    -900.29310775 Ry
     estimated scf accuracy    <       0.00124049 Ry
     solvation energy          =       0.12133748 Ry
     cavitation energy         =       0.09051879 Ry
     PV energy                 =      -0.13858080 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.11 Bohr mag/cell

     iteration # 28     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  7.4

     negative rho (up, down):  4.983E-03 4.973E-03

     total cpu time spent up to now is    18455.7 secs

     total energy              =    -902.92683512 Ry
     Harris-Foulkes estimate   =    -900.29266109 Ry
     estimated scf accuracy    <       0.00057623 Ry
     solvation energy          =       0.12121332 Ry
     cavitation energy         =       0.09050612 Ry
     PV energy                 =      -0.13871890 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.11 Bohr mag/cell

     iteration # 29     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  3.1

     negative rho (up, down):  6.835E-03 6.844E-03

     total cpu time spent up to now is    19099.9 secs

     total energy              =    -902.92861702 Ry
     Harris-Foulkes estimate   =    -900.29266959 Ry
     estimated scf accuracy    <       0.00028371 Ry
     solvation energy          =       0.12112536 Ry
     cavitation energy         =       0.09050325 Ry
     PV energy                 =      -0.13917017 Ry

     total magnetization       =     0.98 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 30     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  8.7

     negative rho (up, down):  8.002E-03 8.049E-03

     add environment contribution to local potential
 Warning: Polarization charge not converged

     total cpu time spent up to now is    19957.7 secs

     total energy              =    -902.92817749 Ry
     Harris-Foulkes estimate   =    -900.29286885 Ry
     estimated scf accuracy    <       0.00004579 Ry
     solvation energy          =       0.12113867 Ry
     cavitation energy         =       0.09048342 Ry
     PV energy                 =      -0.13919746 Ry

     total magnetization       =     0.99 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 31     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.4

     negative rho (up, down):  7.280E-03 7.311E-03

     total cpu time spent up to now is    21699.8 secs

     total energy              =    -891.88751905 Ry
     Harris-Foulkes estimate   =    -912.34890767 Ry
     estimated scf accuracy    <       4.77500138 Ry
     solvation energy          =      13.97508068 Ry
     cavitation energy         =       0.09049425 Ry
     PV energy                 =      -0.13917938 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.45 Bohr mag/cell

     iteration # 32     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  2.8

     negative rho (up, down):  7.394E-03 7.449E-03

     total cpu time spent up to now is    22212.9 secs

     total energy              =    -891.81151749 Ry
     Harris-Foulkes estimate   =    -912.34790447 Ry
     estimated scf accuracy    <       4.76775727 Ry
     solvation energy          =      13.97554168 Ry
     cavitation energy         =       0.09047287 Ry
     PV energy                 =      -0.13915050 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.45 Bohr mag/cell

     iteration # 33     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.6

     negative rho (up, down):  7.502E-03 7.559E-03

     total cpu time spent up to now is    22716.1 secs

     total energy              =    -891.90908345 Ry
     Harris-Foulkes estimate   =    -912.34998313 Ry
     estimated scf accuracy    <       4.77969148 Ry
     solvation energy          =      13.97562739 Ry
     cavitation energy         =       0.09047104 Ry
     PV energy                 =      -0.13914915 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.45 Bohr mag/cell

     iteration # 34     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  7.638E-03 7.696E-03

     total cpu time spent up to now is    23204.7 secs

     total energy              =    -892.22004746 Ry
     Harris-Foulkes estimate   =    -912.35068202 Ry
     estimated scf accuracy    <       4.78383407 Ry
     solvation energy          =      13.97583538 Ry
     cavitation energy         =       0.09047201 Ry
     PV energy                 =      -0.13913862 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.45 Bohr mag/cell

     iteration # 35     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  7.962E-03 8.039E-03

     total cpu time spent up to now is    23693.7 secs

     total energy              =    -892.27769711 Ry
     Harris-Foulkes estimate   =    -912.35191002 Ry
     estimated scf accuracy    <       4.79063849 Ry
     solvation energy          =      13.97599960 Ry
     cavitation energy         =       0.09046935 Ry
     PV energy                 =      -0.13915084 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.44 Bohr mag/cell

     iteration # 36     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  1.5

     negative rho (up, down):  7.650E-03 7.720E-03

     total cpu time spent up to now is    24189.1 secs

     total energy              =    -892.39307125 Ry
     Harris-Foulkes estimate   =    -912.35329341 Ry
     estimated scf accuracy    <       4.79892760 Ry
     solvation energy          =      13.97588367 Ry
     cavitation energy         =       0.09046877 Ry
     PV energy                 =      -0.13912748 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.44 Bohr mag/cell

     iteration # 37     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  7.427E-03 7.495E-03

     total cpu time spent up to now is    24686.9 secs

     total energy              =    -892.41261828 Ry
     Harris-Foulkes estimate   =    -912.35255895 Ry
     estimated scf accuracy    <       4.79514925 Ry
     solvation energy          =      13.97584615 Ry
     cavitation energy         =       0.09046921 Ry
     PV energy                 =      -0.13912422 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.44 Bohr mag/cell

     iteration # 38     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  6.575E-03 6.633E-03

     total cpu time spent up to now is    25176.7 secs

     total energy              =    -892.25280236 Ry
     Harris-Foulkes estimate   =    -912.35248906 Ry
     estimated scf accuracy    <       4.79481360 Ry
     solvation energy          =      13.97592177 Ry
     cavitation energy         =       0.09046629 Ry
     PV energy                 =      -0.13909098 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.45 Bohr mag/cell

     iteration # 39     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  9.318E-01 9.464E-01

     total cpu time spent up to now is    25660.2 secs

     total energy              =    -807.96326699 Ry
     Harris-Foulkes estimate   =    -912.35252189 Ry
     estimated scf accuracy    <       4.79540560 Ry
     solvation energy          =      13.72184137 Ry
     cavitation energy         =       0.39257362 Ry
     PV energy                 =      -0.17082134 Ry

     total magnetization       =     0.14 Bohr mag/cell
     absolute magnetization    =     0.44 Bohr mag/cell

     iteration # 40     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 23.9

     negative rho (up, down):  6.640E-01 6.720E-01

     total cpu time spent up to now is    27709.4 secs

     total energy              =    -861.70766964 Ry
     Harris-Foulkes estimate   =    -912.16892270 Ry
     estimated scf accuracy    <       2.25217065 Ry
     solvation energy          =      13.76111698 Ry
     cavitation energy         =       0.27609972 Ry
     PV energy                 =      -0.15976810 Ry

     total magnetization       =    -0.03 Bohr mag/cell
     absolute magnetization    =     0.87 Bohr mag/cell

     iteration # 41     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 18.9

     negative rho (up, down):  7.279E-01 7.286E-01

     total cpu time spent up to now is    29338.3 secs

     total energy              =    -878.07128957 Ry
     Harris-Foulkes estimate   =    -911.93655172 Ry
     estimated scf accuracy    <       0.51109971 Ry
     solvation energy          =      13.77292480 Ry
     cavitation energy         =       0.09496398 Ry
     PV energy                 =      -0.14343396 Ry

     total magnetization       =     0.96 Bohr mag/cell
     absolute magnetization    =     1.36 Bohr mag/cell

     iteration # 42     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 26.1

     negative rho (up, down):  5.285E-01 5.287E-01

     total cpu time spent up to now is    31423.4 secs

     total energy              =    -908.04461356 Ry
     Harris-Foulkes estimate   =    -912.71722225 Ry
     estimated scf accuracy    <      14.45159850 Ry
     solvation energy          =      13.78911285 Ry
     cavitation energy         =       0.10717023 Ry
     PV energy                 =      -0.14154652 Ry

     total magnetization       =    -0.09 Bohr mag/cell
     absolute magnetization    =     0.55 Bohr mag/cell

     iteration # 43     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.6

     negative rho (up, down):  3.661E-01 3.661E-01

     total cpu time spent up to now is    33086.7 secs

     total energy              =    -890.15011180 Ry
     Harris-Foulkes estimate   =    -911.89948078 Ry
     estimated scf accuracy    <       0.23870300 Ry
     solvation energy          =      13.82753885 Ry
     cavitation energy         =       0.09232028 Ry
     PV energy                 =      -0.14446861 Ry

     total magnetization       =     0.97 Bohr mag/cell
     absolute magnetization    =     1.31 Bohr mag/cell

     iteration # 44     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.6

     negative rho (up, down):  3.283E-01 3.283E-01

     total cpu time spent up to now is    34715.2 secs

     total energy              =    -892.70452641 Ry
     Harris-Foulkes estimate   =    -911.86076779 Ry
     estimated scf accuracy    <       0.12693596 Ry
     solvation energy          =      13.81240821 Ry
     cavitation energy         =       0.09256534 Ry
     PV energy                 =      -0.14376233 Ry

     total magnetization       =     0.90 Bohr mag/cell
     absolute magnetization    =     1.12 Bohr mag/cell

     iteration # 45     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 18.5

     negative rho (up, down):  2.711E-01 2.711E-01

     total cpu time spent up to now is    36027.3 secs

     total energy              =    -904.61295730 Ry
     Harris-Foulkes estimate   =    -911.84028026 Ry
     estimated scf accuracy    <       0.07492889 Ry
     solvation energy          =      13.80157354 Ry
     cavitation energy         =       0.09279229 Ry
     PV energy                 =      -0.13979505 Ry

     total magnetization       =     1.06 Bohr mag/cell
     absolute magnetization    =     1.24 Bohr mag/cell

     iteration # 46     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.5

     negative rho (up, down):  2.234E-01 2.234E-01

     total cpu time spent up to now is    37380.8 secs

     total energy              =    -907.05921081 Ry
     Harris-Foulkes estimate   =    -911.82065387 Ry
     estimated scf accuracy    <       0.04893842 Ry
     solvation energy          =      13.79998786 Ry
     cavitation energy         =       0.09313165 Ry
     PV energy                 =      -0.13822926 Ry

     total magnetization       =     1.06 Bohr mag/cell
     absolute magnetization    =     1.26 Bohr mag/cell

     iteration # 47     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 20.4

     negative rho (up, down):  5.566E-02 5.566E-02

     total cpu time spent up to now is    38627.2 secs

     total energy              =    -917.41393909 Ry
     Harris-Foulkes estimate   =    -911.80245763 Ry
     estimated scf accuracy    <       0.03114194 Ry
     solvation energy          =      13.80193102 Ry
     cavitation energy         =       0.09303801 Ry
     PV energy                 =      -0.13685973 Ry

     total magnetization       =     1.06 Bohr mag/cell
     absolute magnetization    =     1.28 Bohr mag/cell

     iteration # 48     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.9

     negative rho (up, down):  8.254E-03 8.253E-03

     total cpu time spent up to now is    40102.6 secs

     total energy              =    -910.37672827 Ry
     Harris-Foulkes estimate   =    -911.77961178 Ry
     estimated scf accuracy    <       0.01745874 Ry
     solvation energy          =      13.79604219 Ry
     cavitation energy         =       0.09050743 Ry
     PV energy                 =      -0.13610182 Ry

     total magnetization       =     1.11 Bohr mag/cell
     absolute magnetization    =     1.35 Bohr mag/cell

     iteration # 49     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 20.0

     negative rho (up, down):  2.605E-02 2.605E-02

     total cpu time spent up to now is    41366.1 secs

     total energy              =    -883.33983438 Ry
     Harris-Foulkes estimate   =    -911.78122311 Ry
     estimated scf accuracy    <       0.01067369 Ry
     solvation energy          =      13.79784654 Ry
     cavitation energy         =       0.09007312 Ry
     PV energy                 =      -0.13824874 Ry

     total magnetization       =     1.07 Bohr mag/cell
     absolute magnetization    =     1.31 Bohr mag/cell

     iteration # 50     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 18.0

     negative rho (up, down):  2.021E-02 2.020E-02

     total cpu time spent up to now is    42632.9 secs

     total energy              =    -884.53529194 Ry
     Harris-Foulkes estimate   =    -911.78202394 Ry
     estimated scf accuracy    <       0.00272473 Ry
     solvation energy          =      13.79729063 Ry
     cavitation energy         =       0.09002572 Ry
     PV energy                 =      -0.13797119 Ry

     total magnetization       =     1.05 Bohr mag/cell
     absolute magnetization    =     1.24 Bohr mag/cell

     iteration # 51     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  6.2

     negative rho (up, down):  1.888E-02 1.887E-02

     total cpu time spent up to now is    43456.4 secs

     total energy              =    -887.18200340 Ry
     Harris-Foulkes estimate   =    -911.78232922 Ry
     estimated scf accuracy    <       0.00165689 Ry
     solvation energy          =      13.79927268 Ry
     cavitation energy         =       0.08998283 Ry
     PV energy                 =      -0.13778089 Ry

     total magnetization       =     1.04 Bohr mag/cell
     absolute magnetization    =     1.21 Bohr mag/cell

     iteration # 52     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 13.4

     negative rho (up, down):  1.462E-02 1.465E-02

     total cpu time spent up to now is    44616.2 secs

     total energy              =    -888.91951543 Ry
     Harris-Foulkes estimate   =    -911.78303274 Ry
     estimated scf accuracy    <       0.00039017 Ry
     solvation energy          =      13.79785308 Ry
     cavitation energy         =       0.08997073 Ry
     PV energy                 =      -0.13723545 Ry

     total magnetization       =     1.04 Bohr mag/cell
     absolute magnetization    =     1.20 Bohr mag/cell

     iteration # 53     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  5.6

     negative rho (up, down):  8.958E-03 8.971E-03

     total cpu time spent up to now is    45385.5 secs

     total energy              =    -889.63703779 Ry
     Harris-Foulkes estimate   =    -911.78294871 Ry
     estimated scf accuracy    <       0.00020586 Ry
     solvation energy          =      13.79801230 Ry
     cavitation energy         =       0.08998111 Ry
     PV energy                 =      -0.13696005 Ry

     total magnetization       =     1.03 Bohr mag/cell
     absolute magnetization    =     1.19 Bohr mag/cell

     iteration # 54     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 13.3

     negative rho (up, down):  6.328E-03 6.324E-03

     add environment contribution to local potential
 Warning: Polarization charge not converged

     total cpu time spent up to now is    46340.0 secs

     total energy              =    -888.96922079 Ry
     Harris-Foulkes estimate   =    -911.78306513 Ry
     estimated scf accuracy    <       0.00003511 Ry
     solvation energy          =      13.79780995 Ry
     cavitation energy         =       0.08998581 Ry
     PV energy                 =      -0.13691057 Ry

     total magnetization       =     1.04 Bohr mag/cell
     absolute magnetization    =     1.20 Bohr mag/cell

     iteration # 55     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations = 25.9

     negative rho (up, down):  8.832E-03 8.842E-03

     total cpu time spent up to now is    50114.7 secs

     total energy              =   -1044.44182219 Ry
     Harris-Foulkes estimate   =   -1012.68687485 Ry
     estimated scf accuracy    <     164.21312892 Ry
     solvation energy          =      90.25667226 Ry
     cavitation energy         =       0.09017012 Ry
     PV energy                 =      -0.13694009 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 56     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.9

     negative rho (up, down):  1.061E-02 1.061E-02

     total cpu time spent up to now is    50615.7 secs

     total energy              =   -1059.90724837 Ry
     Harris-Foulkes estimate   =   -1012.69091572 Ry
     estimated scf accuracy    <     164.27928206 Ry
     solvation energy          =      90.25648874 Ry
     cavitation energy         =       0.09054424 Ry
     PV energy                 =      -0.13693717 Ry

     total magnetization       =     0.86 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 57     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  1.275E-02 1.276E-02

     total cpu time spent up to now is    51101.6 secs

     total energy              =   -1090.09379346 Ry
     Harris-Foulkes estimate   =   -1012.68790460 Ry
     estimated scf accuracy    <     164.22528368 Ry
     solvation energy          =      90.25650475 Ry
     cavitation energy         =       0.09093281 Ry
     PV energy                 =      -0.13691500 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 58     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  1.432E-02 1.432E-02

     total cpu time spent up to now is    51592.4 secs

     total energy              =   -1031.86678935 Ry
     Harris-Foulkes estimate   =   -1012.68832666 Ry
     estimated scf accuracy    <     164.23261346 Ry
     solvation energy          =      90.25254126 Ry
     cavitation energy         =       0.09130032 Ry
     PV energy                 =      -0.13695584 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 59     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  2.5

     negative rho (up, down):  1.526E-02 1.526E-02

     total cpu time spent up to now is    52119.3 secs

     total energy              =   -1043.10207716 Ry
     Harris-Foulkes estimate   =   -1012.66910013 Ry
     estimated scf accuracy    <     163.91200174 Ry
     solvation energy          =      90.25167367 Ry
     cavitation energy         =       0.09157650 Ry
     PV energy                 =      -0.13694355 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 60     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  1.656E-02 1.657E-02

     total cpu time spent up to now is    52621.0 secs

     total energy              =   -1033.45791354 Ry
     Harris-Foulkes estimate   =   -1012.66276450 Ry
     estimated scf accuracy    <     163.80613999 Ry
     solvation energy          =      90.25203889 Ry
     cavitation energy         =       0.09179076 Ry
     PV energy                 =      -0.13695629 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 61     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.5

     negative rho (up, down):  1.718E-02 1.718E-02

     total cpu time spent up to now is    53123.2 secs

     total energy              =   -1043.59604912 Ry
     Harris-Foulkes estimate   =   -1012.66808176 Ry
     estimated scf accuracy    <     163.89437190 Ry
     solvation energy          =      90.25511117 Ry
     cavitation energy         =       0.09196826 Ry
     PV energy                 =      -0.13702285 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 62     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.719E-02 1.720E-02

     total cpu time spent up to now is    53630.7 secs

     total energy              =   -1066.02257015 Ry
     Harris-Foulkes estimate   =   -1012.68361121 Ry
     estimated scf accuracy    <     164.14560575 Ry
     solvation energy          =      90.25416088 Ry
     cavitation energy         =       0.09206701 Ry
     PV energy                 =      -0.13693113 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 63     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  1.0

     negative rho (up, down):  1.389E+00 2.226E+00

     total cpu time spent up to now is    54110.1 secs

     total energy              =   15360.54263915 Ry
     Harris-Foulkes estimate   =   -1012.68120847 Ry
     estimated scf accuracy    <     164.10880006 Ry
     solvation energy          =      86.25034967 Ry
     cavitation energy         =       0.89078840 Ry
     PV energy                 =      -0.18449461 Ry

     total magnetization       =     0.85 Bohr mag/cell
     absolute magnetization    =     0.97 Bohr mag/cell

     iteration # 64     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 39.2

     negative rho (up, down):  3.674E+00 4.153E+00

     total cpu time spent up to now is    57116.4 secs

     total energy              =   23769.33901002 Ry
     Harris-Foulkes estimate   =    -998.70532671 Ry
     estimated scf accuracy    <      52.90066802 Ry
     solvation energy          =      82.95694830 Ry
     cavitation energy         =       0.80222429 Ry
     PV energy                 =      -0.28497815 Ry

     total magnetization       =    -0.42 Bohr mag/cell
     absolute magnetization    =     2.27 Bohr mag/cell

     iteration # 65     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.4

     negative rho (up, down):  2.786E+00 2.789E+00

     total cpu time spent up to now is    59406.8 secs

     total energy              =   18420.19604979 Ry
     Harris-Foulkes estimate   =    -993.47052578 Ry
     estimated scf accuracy    <       7.07798642 Ry
     solvation energy          =      82.99295863 Ry
     cavitation energy         =       0.67607232 Ry
     PV energy                 =      -0.26969502 Ry

     total magnetization       =    -0.84 Bohr mag/cell
     absolute magnetization    =     2.46 Bohr mag/cell

     iteration # 66     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.8

     negative rho (up, down):  1.486E+00 1.410E+00

     total cpu time spent up to now is    61281.8 secs

     total energy              =    3380.05381615 Ry
     Harris-Foulkes estimate   =    -992.44694571 Ry
     estimated scf accuracy    <       3.72815794 Ry
     solvation energy          =      82.51236508 Ry
     cavitation energy         =       0.66324478 Ry
     PV energy                 =      -0.21703581 Ry

     total magnetization       =    -1.00 Bohr mag/cell
     absolute magnetization    =     2.12 Bohr mag/cell

     iteration # 67     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.8

     negative rho (up, down):  1.200E+00 1.142E+00

     total cpu time spent up to now is    63305.6 secs

     total energy              =    7003.19548233 Ry
     Harris-Foulkes estimate   =    -991.63466092 Ry
     estimated scf accuracy    <       1.67230201 Ry
     solvation energy          =      82.75137509 Ry
     cavitation energy         =       0.63094094 Ry
     PV energy                 =      -0.21060817 Ry

     total magnetization       =    -1.06 Bohr mag/cell
     absolute magnetization    =     1.89 Bohr mag/cell

     iteration # 68     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 17.5

     negative rho (up, down):  5.334E-01 5.332E-01

     total cpu time spent up to now is    64966.0 secs

     total energy              =    2543.20282410 Ry
     Harris-Foulkes estimate   =    -991.53848008 Ry
     estimated scf accuracy    <       0.47635753 Ry
     solvation energy          =      82.77726433 Ry
     cavitation energy         =       0.37988749 Ry
     PV energy                 =      -0.16094607 Ry

     total magnetization       =    -1.84 Bohr mag/cell
     absolute magnetization    =     2.34 Bohr mag/cell

     iteration # 69     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  5 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  3 eigenvalues not converged
     c_bands:  4 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 19.8

     negative rho (up, down):  3.704E-01 3.782E-01

     total cpu time spent up to now is    66636.2 secs

     total energy              =     -28.05772834 Ry
     Harris-Foulkes estimate   =    -991.44011428 Ry
     estimated scf accuracy    <       0.16659580 Ry
     solvation energy          =      82.65190381 Ry
     cavitation energy         =       0.17205498 Ry
     PV energy                 =      -0.14243681 Ry

     total magnetization       =    -1.67 Bohr mag/cell
     absolute magnetization    =     1.98 Bohr mag/cell

     iteration # 70     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 18.1

     negative rho (up, down):  2.996E-01 3.021E-01

     total cpu time spent up to now is    68035.0 secs

     total energy              =   -1213.38373140 Ry
     Harris-Foulkes estimate   =    -991.41656663 Ry
     estimated scf accuracy    <       0.07848683 Ry
     solvation energy          =      82.60315529 Ry
     cavitation energy         =       0.10317009 Ry
     PV energy                 =      -0.13454771 Ry

     total magnetization       =    -1.64 Bohr mag/cell
     absolute magnetization    =     1.89 Bohr mag/cell

     iteration # 71     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 15.7

     negative rho (up, down):  2.121E-01 2.109E-01

     total cpu time spent up to now is    69216.0 secs

     total energy              =   -1033.31073011 Ry
     Harris-Foulkes estimate   =    -991.41125434 Ry
     estimated scf accuracy    <       0.03647300 Ry
     solvation energy          =      82.65347322 Ry
     cavitation energy         =       0.09225318 Ry
     PV energy                 =      -0.13266694 Ry

     total magnetization       =    -1.80 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 72     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 15.0

     negative rho (up, down):  1.541E-01 1.528E-01

     total cpu time spent up to now is    70314.3 secs

     total energy              =    -854.06386181 Ry
     Harris-Foulkes estimate   =    -991.40418301 Ry
     estimated scf accuracy    <       0.01800710 Ry
     solvation energy          =      82.64131185 Ry
     cavitation energy         =       0.09099245 Ry
     PV energy                 =      -0.13170326 Ry

     total magnetization       =    -1.73 Bohr mag/cell
     absolute magnetization    =     1.92 Bohr mag/cell

     iteration # 73     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 15.1

     negative rho (up, down):  1.177E-01 1.166E-01

     total cpu time spent up to now is    71303.1 secs

     total energy              =    -723.35454258 Ry
     Harris-Foulkes estimate   =    -991.39877167 Ry
     estimated scf accuracy    <       0.01026621 Ry
     solvation energy          =      82.64774070 Ry
     cavitation energy         =       0.09099384 Ry
     PV energy                 =      -0.13160881 Ry

     total magnetization       =    -1.81 Bohr mag/cell
     absolute magnetization    =     1.99 Bohr mag/cell

     iteration # 74     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 15.4

     negative rho (up, down):  6.401E-02 6.450E-02

     total cpu time spent up to now is    72310.3 secs

     total energy              =    -511.07094619 Ry
     Harris-Foulkes estimate   =    -991.39655128 Ry
     estimated scf accuracy    <       0.00638917 Ry
     solvation energy          =      82.63970615 Ry
     cavitation energy         =       0.09071316 Ry
     PV energy                 =      -0.13067373 Ry

     total magnetization       =    -1.82 Bohr mag/cell
     absolute magnetization    =     2.01 Bohr mag/cell

     iteration # 75     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 18.7

     negative rho (up, down):  5.139E-02 5.159E-02

     total cpu time spent up to now is    73350.5 secs

     total energy              =    -654.94878302 Ry
     Harris-Foulkes estimate   =    -991.39502804 Ry
     estimated scf accuracy    <       0.00199679 Ry
     solvation energy          =      82.62739812 Ry
     cavitation energy         =       0.09071508 Ry
     PV energy                 =      -0.13052683 Ry

     total magnetization       =    -1.82 Bohr mag/cell
     absolute magnetization    =     2.02 Bohr mag/cell

     iteration # 76     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations = 13.5

     negative rho (up, down):  4.131E-02 4.126E-02

     total cpu time spent up to now is    74334.9 secs

     total energy              =    -745.18302497 Ry
     Harris-Foulkes estimate   =    -991.39450776 Ry
     estimated scf accuracy    <       0.00115543 Ry
     solvation energy          =      82.62995346 Ry
     cavitation energy         =       0.09066391 Ry
     PV energy                 =      -0.13050058 Ry

     total magnetization       =    -1.82 Bohr mag/cell
     absolute magnetization    =     2.02 Bohr mag/cell

     iteration # 77     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  7.6

     negative rho (up, down):  3.138E-02 3.135E-02

     total cpu time spent up to now is    75085.9 secs

     total energy              =    -852.69979812 Ry
     Harris-Foulkes estimate   =    -991.39363345 Ry
     estimated scf accuracy    <       0.00067839 Ry
     solvation energy          =      82.62596723 Ry
     cavitation energy         =       0.09053064 Ry
     PV energy                 =      -0.12976796 Ry

     total magnetization       =    -1.81 Bohr mag/cell
     absolute magnetization    =     2.02 Bohr mag/cell

     iteration # 78     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  9.9

     negative rho (up, down):  2.594E-02 2.611E-02

     total cpu time spent up to now is    75877.1 secs

     total energy              =    -873.68136604 Ry
     Harris-Foulkes estimate   =    -991.39325957 Ry
     estimated scf accuracy    <       0.00034214 Ry
     solvation energy          =      82.62469414 Ry
     cavitation energy         =       0.09052340 Ry
     PV energy                 =      -0.12954531 Ry

     total magnetization       =    -1.80 Bohr mag/cell
     absolute magnetization    =     2.01 Bohr mag/cell

     iteration # 79     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  4.9

     negative rho (up, down):  1.257E-02 1.283E-02

     total cpu time spent up to now is    76400.7 secs

     total energy              =    -736.00305718 Ry
     Harris-Foulkes estimate   =    -991.39310116 Ry
     estimated scf accuracy    <       0.00022897 Ry
     solvation energy          =      82.63220336 Ry
     cavitation energy         =       0.09054599 Ry
     PV energy                 =      -0.12958356 Ry

     total magnetization       =    -1.79 Bohr mag/cell
     absolute magnetization    =     2.01 Bohr mag/cell

     iteration # 80     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.03E-08,  avg # of iterations =  9.0

     negative rho (up, down):  1.139E-02 1.162E-02

     add environment contribution to local potential
 Warning: Polarization charge not converged

     total cpu time spent up to now is    77191.5 secs

     total energy              =    -731.58617539 Ry
     Harris-Foulkes estimate   =    -991.39287834 Ry
     estimated scf accuracy    <       0.00004245 Ry
     solvation energy          =      82.63310444 Ry
     cavitation energy         =       0.09054948 Ry
     PV energy                 =      -0.12960198 Ry

     total magnetization       =    -1.80 Bohr mag/cell
     absolute magnetization    =     2.01 Bohr mag/cell

     iteration # 81     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap

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