The ABINIT Users Mailing List ( CLOSED )

[Vahid Askarpour <vaskarpour@yahoo.com>]

Hi Pierre-Matthieu and David,

I took David's advice and added a negative sign before the strtarget values 
in my input file. Now, the structure is converging and the lattice parameters 
shrinking as expected. I am attaching the log file for the case when the 
strtarget values are positive (the run stops with a dilatmx message). 
Thanks for your input.
Vahid


      [cl029:11368] ras:gridengine: JOB_ID: 4041346
  ABINIT 
  
  Give name for formatted input file: 
HI.in
  Give name for formatted output file:
HI.out
  Give root name for generic input files:
HI.i
  Give root name for generic output files:
HI.o
  Give root name for generic temporary files:
HI
-P-0000  leave_test : synchronization done...
-P-0003  leave_test : synchronization done...
-P-0004  leave_test : synchronization done...
-P-0002  leave_test : synchronization done...
-P-0001  leave_test : synchronization done...
-P-0005  leave_test : synchronization done...
-P-0006  leave_test : synchronization done...
-P-0007  leave_test : synchronization done...

.Version 5.6.3  of ABINIT 
.(MPI version, prepared for a x86_64_linux_pgi7.1 computer) 

.Copyright (C) 1998-2008 ABINIT group . 
 ABINIT comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see 
~abinit/doc/developers/contributors.txt .
 Please read ~abinit/doc/users/acknowledgments.html for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

.Starting date : Tue 15 Sep 2009.
  
- input  file    -> HI.in
- output file    -> HI.out
- root for input  files -> HI.i
- root for output files -> HI.o

 instrng :    75 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is H_GGAPBE
  read the values zionpsp=  1.0 , pspcod=   6 , lmax=   3

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   2 , psp file is I_GGAPBE
  read the values zionpsp=  7.0 , pspcod=   6 , lmax=   3

 iofn2 : deduce mpsang  =   4, n1xccc  =   0.
-P-0000  leave_test : synchronization done...

 invars1m : enter jdtset=     0

 ingeo : use angdeg to generate rprim.
 ingeo : takes atomic coordinates from input array xcart
 symspgr : the symmetry operation no.   1 is the identity
 symspgr : spgroup=   1  P1   (=C1^1)
 getkgrid : length of smallest supercell vector (bohr)=    6.351010E+01
       Simple Lattice Grid
 npfft, npband and npkpt            1            1            8
 mpi_enreg%sizecart(1),np_fft            1            1
 mpi_enreg%sizecart(2),np_band            1            1
 mpi_enreg%sizecart(3),np_kpt            8            8
 in initmpi_grid : me_fft, me_band, me_kpt are            0            0 
            0
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    4 and mkmem  =    32, ground state wf handled in 
core.
 Resetting mkmem  to nkpt_me to save memory space.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    4 and mkqmem =    32, ground state wf handled in 
core.
 Resetting mkqmem to nkpt_me to save memory space.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    4 and mk1mem =    32, ground state wf handled in 
core.
 Resetting mk1mem to nkpt_me to save memory space.
  invars1 : w90nplot=            0

 Symmetries : space group P1 (#  1); Bravais aP (primitive triclinic)
 invars2: take the default value of fband=  1.25000000E-01
 getkgrid : length of smallest supercell vector (bohr)=    6.351010E+01
       Simple Lattice Grid

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 
1 1
 chkneu : initialized the occupation numbers for occopt=    1
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  0.00  0.00
 For input ecut=  2.535000E+01 best grid ngfft=      75     108      72
       max ecut=  2.536935E+01
 getng: value of mgfft=     108 and nfft=      583200
 getng: values of ngfft(4),ngfft(5),ngfft(6)      75     109      72
 getmpw: optimal value of mpw=   24809

 getdim_nloc : deduce lmnmax  =  16, lnmax  =   4,
                      lmnmaxso=  16, lnmaxso=   4.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         2    iscf =         7 xclevel =        
 2
  lmnmax =         4   lnmax =         4   mband =        34  mffmem =        
 1
P  mgfft =       108   mkmem =         4 mpssoang=         4     mpw =     
24809
  mqgrid =      3001   natom =        16    nfft =    583200    nkpt =        
32
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =        
 1
    nsym =         1  n1xccc =         0  ntypat =         2  occopt =        
 1
================================================================================
P This job should need less than                     289.548 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :    411.870 Mbytes ; DEN or POT disk file :      4.451 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with    142.3848 MBytes.
-P-0000  leave_test : synchronization done...
 memana : allocated an array of    142.385 Mbytes, for testing purposes.
 memana : allocated     289.548 Mbytes, for testing purposes.
 The job will continue.
 -outvars: echo values of preprocessed input variables --------
     acell    1.5982166823E+01  2.2574701588E+01  1.5877524714E+01 Bohr
       amu    1.00794000E+00  1.26904470E+02
    diemac    1.20000000E+01
   dilatmx    1.30000000E+00
      ecut    1.50000000E+01 Hartree
    ecutsm    5.00000000E-01 Hartree
    ionmov         2
       ixc        11
       kpt    1.25000000E-01  1.25000000E-01  1.25000000E-01
              3.75000000E-01  1.25000000E-01  1.25000000E-01
             -3.75000000E-01  1.25000000E-01  1.25000000E-01
             -1.25000000E-01  1.25000000E-01  1.25000000E-01
              1.25000000E-01  3.75000000E-01  1.25000000E-01
              3.75000000E-01  3.75000000E-01  1.25000000E-01
             -3.75000000E-01  3.75000000E-01  1.25000000E-01
             -1.25000000E-01  3.75000000E-01  1.25000000E-01
              1.25000000E-01 -3.75000000E-01  1.25000000E-01
              3.75000000E-01 -3.75000000E-01  1.25000000E-01
             -3.75000000E-01 -3.75000000E-01  1.25000000E-01
             -1.25000000E-01 -3.75000000E-01  1.25000000E-01
              1.25000000E-01 -1.25000000E-01  1.25000000E-01
              3.75000000E-01 -1.25000000E-01  1.25000000E-01
             -3.75000000E-01 -1.25000000E-01  1.25000000E-01
             -1.25000000E-01 -1.25000000E-01  1.25000000E-01
              1.25000000E-01  1.25000000E-01  3.75000000E-01
              3.75000000E-01  1.25000000E-01  3.75000000E-01
             -3.75000000E-01  1.25000000E-01  3.75000000E-01
             -1.25000000E-01  1.25000000E-01  3.75000000E-01
              1.25000000E-01  3.75000000E-01  3.75000000E-01
              3.75000000E-01  3.75000000E-01  3.75000000E-01
             -3.75000000E-01  3.75000000E-01  3.75000000E-01
             -1.25000000E-01  3.75000000E-01  3.75000000E-01
              1.25000000E-01 -3.75000000E-01  3.75000000E-01
              3.75000000E-01 -3.75000000E-01  3.75000000E-01
             -3.75000000E-01 -3.75000000E-01  3.75000000E-01
             -1.25000000E-01 -3.75000000E-01  3.75000000E-01
              1.25000000E-01 -1.25000000E-01  3.75000000E-01
              3.75000000E-01 -1.25000000E-01  3.75000000E-01
             -3.75000000E-01 -1.25000000E-01  3.75000000E-01
             -1.25000000E-01 -1.25000000E-01  3.75000000E-01
   kptrlen    6.35100989E+01
    kptopt         1
  kptrlatt    4  0  0   0  4  0   0  0  4
P    mkmem         4
     natom        16
  npulayit        15
     nband        34
     ngfft        75     108      72
      nkpt        32
     nstep       100
      nsym         1
     ntime       100
    ntypat         2
       occ    2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  0.000000  0.000000
   optcell         2
     rprim    1.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              7.0488185394E-01  7.0932472957E-01  0.0000000000E+00
              3.4906584331E-04 -3.4687945947E-04  9.9999987891E-01
    shiftk    5.00000000E-01  5.00000000E-01  5.00000000E-01
   spgroup         1
 strtarget    3.39890000E-04  3.39890000E-04  3.39890000E-04
              0.00000000E+00  0.00000000E+00  0.00000000E+00
    toldff    5.00000000E-06
     typat    1  1  1  1  1  1  1  1  2  2  2  2  2  2  2  2
       wtk      0.03125    0.03125    0.03125    0.03125    0.03125    0.03125
                0.03125    0.03125    0.03125    0.03125    0.03125    0.03125
                0.03125    0.03125    0.03125    0.03125    0.03125    0.03125
                0.03125    0.03125    0.03125    0.03125    0.03125    0.03125
                0.03125    0.03125    0.03125    0.03125    0.03125    0.03125
                0.03125    0.03125
    xangst    2.7935137752E+00  7.3414121330E-01  9.5897514548E+00
              2.1578774462E-01 -9.8619117748E-01  9.6022952132E+00
              1.0568624603E+00  3.3097048765E+00  9.6099768321E+00
             -1.5063494323E+00  1.5805909807E+00  9.6129272591E+00
              2.3028030348E+00  1.1649372906E+00  5.3963954980E+00
              4.8659411848E+00  2.8940763139E+00  5.3922907572E+00
              3.1437863402E+00  5.4605865873E+00  5.4042138489E+00
              5.6621199150E-01  3.7408521749E+00  5.4153278102E+00
             -1.4436246332E+00 -1.0240435107E+00  9.6070343771E+00
              2.8340703742E+00 -9.2505346287E-01  9.5829673575E+00
              2.7177796268E+00  3.3523449131E+00  9.6077075112E+00
             -1.5492803269E+00  3.2416062616E+00  9.6149230123E+00
              6.4187338366E-01  1.1233289695E+00  5.3990089270E+00
              4.9083059569E+00  1.2331781338E+00  5.3898982084E+00
              4.8030999150E+00  5.4992811800E+00  5.3999431184E+00
              5.2471242088E-01  5.4000266200E+00  5.4218572198E+00
     xcart    5.2789759836E+00  1.3873258360E+00  1.8122003932E+01
              4.0777974016E-01 -1.8636312401E+00  1.8145708200E+01
              1.9971806101E+00  6.2544357973E+00  1.8160224356E+01
             -2.8465878874E+00  2.9868840816E+00  1.8165799855E+01
              4.3516670737E+00  2.2014124412E+00  1.0197709596E+01
              9.1952962180E+00  5.4690116409E+00  1.0189952760E+01
              5.9408952033E+00  1.0319013175E+01  1.0212484138E+01
              1.0699855971E+00  7.0691861142E+00  1.0233486481E+01
             -2.7280551954E+00 -1.9351617833E+00  1.8154663922E+01
              5.3556168486E+00 -1.7480977031E+00  1.8109183846E+01
              5.1358591841E+00  6.3350137888E+00  1.8155935961E+01
             -2.9277155210E+00  6.1257480651E+00  1.8169571282E+01
              1.2129649071E+00  2.1227841094E+00  1.0202648261E+01
              9.2753540349E+00  2.3303689459E+00  1.0185431498E+01
              9.0765434282E+00  1.0392135358E+01  1.0204413627E+01
              9.9156277398E-01  1.0204571422E+01  1.0245825277E+01
      xred    2.4325657428E-01  8.7031156403E-02  1.1413621741E+00
              1.4060353023E-01 -1.1599080425E-01  1.1428551190E+00
             -2.6471250521E-01  3.9098330798E-01  1.1437693773E+00
             -3.6461679671E-01  1.8692461832E-01  1.1441205340E+00
              1.3496094574E-01  1.3769925498E-01  6.4227334011E-01
              2.3485366019E-01  3.4176086277E-01  6.4178479816E-01
             -2.7033691548E-01  6.4464425212E-01  6.4320387205E-01
             -3.7304216933E-01  4.4169280246E-01  6.4452664408E-01
             -5.1157616625E-02 -1.2045769718E-01  1.1434191694E+00
              4.4300636535E-01 -1.0877651880E-01  1.1405547379E+00
             -7.3336185963E-02  3.9601531573E-01  1.1434992851E+00
             -5.6486085030E-01  3.8294695348E-01  1.1443580665E+00
             -5.6538103527E-02  1.3278901769E-01  6.4258438769E-01
              4.3501704893E-01  1.4575233085E-01  6.4150003951E-01
             -7.8686454205E-02  6.4921056223E-01  6.4269557418E-01
             -5.7290105902E-01  6.3749807970E-01  6.4530376757E-01
     znucl      1.00000   53.00000

================================================================================
-P-0000  leave_test : synchronization done...

 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency.
-P-0000
-P-0000 
================================================================================
-P-0000 == DATASET  1 
==================================================================
-P-0000
dtsetcopy : copying area  algalch    the actual size (     2) of the index (  
   1)  differs from its standard size (     0)
dtsetcopy : copying area  kberry     the actual size (    20) of the index (  
   2)  differs from its standard size (     1)
dtsetcopy : copying area  nband      the actual size (    32) of the index (  
   1)  differs from its standard size (     1)
dtsetcopy : copying area  mixalch    the actual size (     2) of the index (  
   1)  differs from its standard size (     0)
dtsetcopy : copying area  mixalch    the actual size (     2) of the index (  
   2)  differs from its standard size (     0)
dtsetcopy : copying area  occ_orig   the actual size (  1856) of the index (  
   1)  differs from its standard size (  1088)
dtsetcopy : copying area  shiftk     the actual size (     8) of the index (  
   2)  differs from its standard size (     1)

 getdim_nloc : deduce lmnmax  =  16, lnmax  =   4,
                      lmnmaxso=  16, lnmaxso=   4.
 Unit cell volume ucvol=  4.0633621E+03 bohr^3
 Angles (23,13,12)=  9.00000000E+01  8.99800000E+01  4.51800000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  75 108  72
         ecut(hartree)=     25.350   => boxcut(ratio)=   2.00076
-P-0000  leave_test : synchronization done...
kpgio: loop on k-points done in parallel
- pspatm: opening atomic psp file    H_GGAPBE
 hydrogen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof 
(1996), l= 2 local
   1.00000   1.00000     21003                znucl, zion, pspdat
    6   11    3    2       387   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well
    0.00000000000000    0.00000000000000    0.00000000000000   
rchrg,fchrg,qchrg
  1.024700          amesh (Hamman grid)
 pspatm: epsatm=    0.06052049
         --- l  ekb(1:nproj) -->
             0   -6.173171
             1  -23.886063
             3   -5.121104
 pspatm: atomic psp has been read  and splines computed

- pspatm: opening atomic psp file    I_GGAPBE
 iodine, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), 
l= 0 local
  53.00000   7.00000     11001                znucl, zion, pspdat
    6   11    3    0       551   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well
    0.00000000000000    0.00000000000000    0.00000000000000   
rchrg,fchrg,qchrg
  1.024700          amesh (Hamman grid)
 pspatm: epsatm=   46.57263881
         --- l  ekb(1:nproj) -->
             1    0.419487
             2    0.791951
             3   -3.727905
 pspatm: atomic psp has been read  and splines computed

   2.38761776E+04                                ecore*ucvol(ha*bohr**3)
-P-0000  wfconv:    34 bands initialized randomly with npw= 24787, for ikpt=  
   1
-P-0000  wfconv:    34 bands initialized randomly with npw= 24756, for ikpt=  
   2
-P-0000  wfconv:    34 bands initialized randomly with npw= 24777, for ikpt=  
   3
-P-0000  wfconv:    34 bands initialized randomly with npw= 24744, for ikpt=  
   4
-P-0000  leave_test : synchronization done...
 newkpt: loop on k-points done in parallel
 pareigocc : MPI_ALLREDUCE

 setup2: Arith. and geom. avg. npw (full set) are   24772.313   24772.304
 initro : for itypat=  1, take decay length=      0.6000,
 initro : indeed, coreel=      0.0000, nval=  1 and densty=  0.0000E+00.
 initro : for itypat=  2, take decay length=      1.0500,
 initro : indeed, coreel=     46.0000, nval=  7 and densty=  0.0000E+00.

================================================================================
 Inverse hessian has been initialized.

 BROYDEN STEP NUMBER   0  
------------------------------------------------------
 Unit cell characteristics (before scfcv) :
  acell=  1.5982166823E+01  2.2574701588E+01  1.5877524714E+01
  rprim=  1.0000000000E+00 -1.1102230246E-16 -5.4210108624E-20
          7.0488185394E-01  7.0932472957E-01 -1.8985436549E-20
          3.4906584331E-04 -3.4687945947E-04  9.9999987891E-01
  ucvol=  4.0633620828E+03 Bohr^3

  xred=
  2.4325657428E-01   8.7031156403E-02   1.1413621741E+00
  1.4060353023E-01  -1.1599080425E-01   1.1428551190E+00
 -2.6471250521E-01   3.9098330798E-01   1.1437693773E+00
 -3.6461679671E-01   1.8692461832E-01   1.1441205340E+00
  1.3496094574E-01   1.3769925498E-01   6.4227334011E-01
  2.3485366019E-01   3.4176086277E-01   6.4178479816E-01
 -2.7033691548E-01   6.4464425212E-01   6.4320387205E-01
 -3.7304216933E-01   4.4169280246E-01   6.4452664408E-01
 -5.1157616625E-02  -1.2045769718E-01   1.1434191694E+00
  4.4300636535E-01  -1.0877651880E-01   1.1405547379E+00
 -7.3336185963E-02   3.9601531573E-01   1.1434992851E+00
 -5.6486085030E-01   3.8294695348E-01   1.1443580665E+00
 -5.6538103527E-02   1.3278901769E-01   6.4258438769E-01
  4.3501704893E-01   1.4575233085E-01   6.4150003951E-01
 -7.8686454205E-02   6.4921056223E-01   6.4269557418E-01
 -5.7290105902E-01   6.3749807970E-01   6.4530376757E-01
 Cartesian coordinates (bohr)
  5.27897598360000E+00  1.38732583600000E+00  1.81220039320000E+01
  4.07779740160001E-01 -1.86363124010000E+00  1.81457082000000E+01
  1.99718061010000E+00  6.25443579730000E+00  1.81602243560000E+01
 -2.84658788740000E+00  2.98688408160000E+00  1.81657998550000E+01
  4.35166707370000E+00  2.20141244120000E+00  1.01977095960000E+01
  9.19529621800000E+00  5.46901164090000E+00  1.01899527600000E+01
  5.94089520330000E+00  1.03190131750000E+01  1.02124841380000E+01
  1.06998559710000E+00  7.06918611420000E+00  1.02334864810000E+01
 -2.72805519540000E+00 -1.93516178330000E+00  1.81546639220000E+01
  5.35561684860001E+00 -1.74809770310000E+00  1.81091838460000E+01
  5.13585918410000E+00  6.33501378880000E+00  1.81559359610000E+01
 -2.92771552100000E+00  6.12574806510000E+00  1.81695712820000E+01
  1.21296490710000E+00  2.12278410940000E+00  1.02026482610000E+01
  9.27535403490000E+00  2.33036894590000E+00  1.01854314980000E+01
  9.07654342820000E+00  1.03921353580000E+01  1.02044136270000E+01
  9.91562773979998E-01  1.02045714220000E+01  1.02458252770000E+01
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00


     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  75 108  72
         ecut(hartree)=     15.000   => boxcut(ratio)=   2.60099

 getcut : COMMENT -
  Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
  is sufficient for exact treatment of convolution.
  Such a large boxcut is a waste : you could raise ecut
  e.g. ecut=   25.369345 Hartrees makes boxcut=2


 ewald : nr and ng are    4 and   16

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    1.9439E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    2.8790E-04  at reduced coord.    0.9333    0.3889    0.7639
 ETOT  1  -96.501749170968    -9.650E+01 1.003E-02 5.460E+02 5.884E-03 
5.884E-03
 scprqt: <Vxc>= -2.1680114E-01 hartree

Simple mixing update:
  residual square of the potential :    240.4775621034513

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  2
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.1240E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.2147E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  2  -96.547364010931    -4.561E-02 1.629E-03 4.032E+01 4.833E-03 
4.396E-03
 scprqt: <Vxc>= -2.1683149E-01 hartree

Pulay update with  1 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.14     -0.135

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  3
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0827E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.4202E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  3  -96.548526929493    -1.163E-03 3.755E-04 1.081E+01 3.679E-03 
1.255E-03
 scprqt: <Vxc>= -2.1746381E-01 hartree

Pulay update with  2 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.23     -0.202     
-0.278E-01

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  4
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0994E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5138E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  4  -96.549016533946    -4.896E-04 4.641E-04 3.991E-01 1.128E-03 
2.599E-04
 scprqt: <Vxc>= -2.1782127E-01 hartree

Pulay update with  3 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.02      0.950E-01 -0.128   
   0.143E-01

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  5
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0918E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5340E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  5  -96.549052979729    -3.645E-05 1.578E-04 4.768E-02 2.867E-04 
9.958E-05
 scprqt: <Vxc>= -2.1787370E-01 hartree

Pulay update with  4 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.07     -0.525E-01 
-0.360E-01  0.200E-01 -0.105E-02

 ITER STEP NUMBER     6
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  6
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0922E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5309E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  6  -96.549054084696    -1.105E-06 1.096E-04 1.246E-02 5.967E-05 
7.303E-05
 scprqt: <Vxc>= -2.1786878E-01 hartree

Pulay update with  5 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.54     -0.563      
0.215E-01  0.379E-02 -0.636E-02

 ITER STEP NUMBER     7
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  7
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0923E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5294E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  7  -96.549054314484    -2.298E-07 1.132E-04 1.883E-03 1.936E-05 
5.703E-05
 scprqt: <Vxc>= -2.1787067E-01 hartree

Pulay update with  6 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.38     -0.446      
0.599E-01  0.163E-02 -0.148E-02

 ITER STEP NUMBER     8
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  8
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0923E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5281E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  8  -96.549054347177    -3.269E-08 6.261E-05 2.459E-04 6.806E-06 
5.262E-05
 scprqt: <Vxc>= -2.1786999E-01 hartree

Pulay update with  7 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.45     -0.382     -0.134   
   0.658E-01  0.248E-02

 ITER STEP NUMBER     9
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  9
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0923E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5276E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  9  -96.549054351785    -4.608E-09 1.258E-04 8.443E-06 4.580E-06 
5.068E-05
 scprqt: <Vxc>= -2.1786993E-01 hartree

Pulay update with  8 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.39     -0.446      
0.132E-01  0.683E-01 -0.208E-01

 ITER STEP NUMBER    10
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0 10
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0923E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5276E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT 10  -96.549054351932    -1.472E-10 8.132E-05 4.376E-07 3.969E-07 
5.054E-05
 scprqt: <Vxc>= -2.1786988E-01 hartree

 At SCF step   10, forces are converged :
  for the second time, max diff in force=  3.969E-07 < toldff=  5.000E-06
  forstrnps : usepaw=            0
forstrnps: loop on k-points and spins done in parallel
-P-0000  leave_test : synchronization done...
  strhar : before mpi_comm, harstr=   7.9507163047264076E-003 
   8.0121805825649410E-003   1.3252411728340918E-002  
-1.4636309673537271E-005 
   1.6331742323804210E-005   1.2304212643657073E-005
  strhar : after mpi_comm, harstr=   7.9507163047264076E-003 
   8.0121805825649410E-003   1.3252411728340918E-002  
-1.4636309673537271E-005 
   1.6331742323804210E-005   1.2304212643657073E-005
  strhar : ehart,ucvol=    18.89366164814695         4063.362082813313     

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  1.18905433E-07  sigma(3 2)= -2.66853329E-10
  sigma(2 2)=  5.51215652E-08  sigma(3 1)= -1.33194692E-10
  sigma(3 3)=  6.01508576E-08  sigma(2 1)=  1.91335706E-08

 ioarr: writing density data
 ioarr: file name is HI.o_TIM0_DEN
 ioarr: data written to disk file HI.o_TIM0_DEN
-P-0000  leave_test : synchronization done...
 Unit cell characteristics :
  acell=  1.5982166823E+01  2.2574701588E+01  1.5877524714E+01
  rprim=  1.0000000000E+00 -1.1102230246E-16 -5.4210108624E-20
          7.0488185394E-01  7.0932472957E-01 -1.8985436549E-20
          3.4906584331E-04 -3.4687945947E-04  9.9999987891E-01
  ucvol=  4.0633620828E+03 Bohr^3
  lengths=  1.5982166823E+01  2.2574701588E+01  1.5877524714E+01 Bohr
  angles (23,13,12)=  90.00000000  89.98000000  45.18000000 degrees
 Cartesian coordinates (bohr)
  5.27897598360000E+00  1.38732583600000E+00  1.81220039320000E+01
  4.07779740160001E-01 -1.86363124010000E+00  1.81457082000000E+01
  1.99718061010000E+00  6.25443579730000E+00  1.81602243560000E+01
 -2.84658788740000E+00  2.98688408160000E+00  1.81657998550000E+01
  4.35166707370000E+00  2.20141244120000E+00  1.01977095960000E+01
  9.19529621800000E+00  5.46901164090000E+00  1.01899527600000E+01
  5.94089520330000E+00  1.03190131750000E+01  1.02124841380000E+01
  1.06998559710000E+00  7.06918611420000E+00  1.02334864810000E+01
 -2.72805519540000E+00 -1.93516178330000E+00  1.81546639220000E+01
  5.35561684860001E+00 -1.74809770310000E+00  1.81091838460000E+01
  5.13585918410000E+00  6.33501378880000E+00  1.81559359610000E+01
 -2.92771552100000E+00  6.12574806510000E+00  1.81695712820000E+01
  1.21296490710000E+00  2.12278410940000E+00  1.02026482610000E+01
  9.27535403490000E+00  2.33036894590000E+00  1.01854314980000E+01
  9.07654342820000E+00  1.03921353580000E+01  1.02044136270000E+01
  9.91562773979998E-01  1.02045714220000E+01  1.02458252770000E+01
 Cartesian forces (hart/bohr); max,rms= 5.05389E-05 2.13700E-05 (free atoms)
 -1.17602483470516E-05 -8.23366270793447E-06  6.64137452096047E-06
 -4.03507488010053E-05 -1.17363115635685E-05 -9.80446530696332E-06
  2.47898956322545E-06  1.72037408626376E-05 -3.48420992596374E-06
 -3.62746849628845E-05  3.78338195844014E-05  3.24606642869195E-06
  7.77689196036875E-06 -7.61479269418571E-06  2.84154365345710E-06
  3.12336495393003E-05 -9.66389915916658E-06 -9.09274251999108E-07
  2.63091107619729E-05  2.19393622084526E-05  9.63345167354364E-06
  4.86472889029442E-06  1.25961551088636E-06 -3.90458909580561E-06
  3.23830798455238E-05  2.37995610235146E-05  3.34508428173191E-06
 -4.06882462413893E-06  1.66575180297624E-05  3.03798746926207E-05
 -4.45063537909022E-05 -4.03678016262402E-08 -5.76822642208721E-06
  5.05388735858276E-05 -2.42448048159737E-05 -2.06277540890587E-05
  2.69655837121299E-05 -1.45512348539709E-05  3.18005879645435E-06
 -3.80304703746426E-05 -3.54498658000052E-06  2.10052149285804E-05
 -2.48680808025603E-05 -3.34226155782813E-05 -6.65450303967794E-06
  1.73085038445423E-05 -5.64094146494700E-06 -2.91196468444849E-05

 fconv : at Broyd/MD step   0, gradients have not converged yet.
  max grad (force/stress) = 3.3983E-02 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)


 BROYDEN STEP NUMBER   1  
------------------------------------------------------
 Unit cell characteristics (before scfcv) :
  acell=  1.5998457658E+01  2.2597711863E+01  1.5893711684E+01
  rprim=  1.0000000000E+00 -1.1468452404E-07  7.9835438045E-10
          7.0488178564E-01  7.0932479745E-01  1.6973030712E-09
          3.4906661998E-04 -3.4687790524E-04  9.9999987891E-01
  ucvol=  4.0758017663E+03 Bohr^3

  xred=
  2.4325635011E-01   8.7030642354E-02   1.1413625924E+00
  1.4060173566E-01  -1.1599153740E-01   1.1428545015E+00
 -2.6471341964E-01   3.9098438228E-01   1.1437691578E+00
 -3.6462141898E-01   1.8692698111E-01   1.1441207385E+00
  1.3496190569E-01   1.3769877950E-01   6.4227351908E-01
  2.3485621539E-01   3.4176025924E-01   6.4178474089E-01
 -2.7033663389E-01   6.4464562245E-01   6.4320447878E-01
 -3.7304194309E-01   4.4169288104E-01   6.4452639816E-01
 -5.1157070374E-02  -1.2045621082E-01   1.1434193801E+00
  4.4300507372E-01  -1.0877547788E-01   1.1405566513E+00
 -7.3338967953E-02   3.9601531308E-01   1.1434989218E+00
 -5.6485617971E-01   3.8294543894E-01   1.1443567673E+00
 -5.6535511671E-02   1.3278810904E-01   6.4258458798E-01
  4.3501488889E-01   1.4575210992E-01   6.4150136246E-01
 -7.8685931759E-02   6.4920847484E-01   6.4269515506E-01
 -5.7289962403E-01   6.3749772679E-01   6.4530193355E-01
 Cartesian coordinates (bohr)
  5.28434499692520E+00  1.38873140204642E+00  1.81404857801725E+01
  4.08155232037446E-01 -1.86554298682019E+00  1.81641977427216E+01
  1.99921814083522E+00  6.26082924466395E+00  1.81787350387580E+01
 -2.84952609229244E+00  2.98996745203978E+00  1.81843229499561E+01
  4.35611032599880E+00  2.20364868558130E+00  1.02081089057838E+01
  9.20469975136327E+00  5.47457661054554E+00  1.02003404162315E+01
  5.94697599614737E+00  1.03295547528184E+01  1.02229053233746E+01
  1.07108031394556E+00  7.07639433665956E+00  1.02439155171050E+01
 -2.73080328554577E+00 -1.93711052363465E+00  1.81731757553216E+01
  5.36107204217867E+00 -1.74986380814778E+00  1.81276763819712E+01
  5.14104896911091E+00  6.34147176378443E+00  1.81744399880764E+01
 -2.93064987865422E+00  6.13196938931631E+00  1.81880743286877E+01
  1.21422805586923E+00  2.12493360865185E+00  1.02130529419272E+01
  9.28477019785410E+00  2.33274017073026E+00  1.01958364767215E+01
  9.08576919118424E+00  1.04026957058193E+01  1.02148102826358E+01
  9.92589649923210E-01  1.02149692857435E+01  1.02562416565718E+01
 Cartesian forces (hart/bohr); max,rms= 5.05389E-05 2.13700E-05 (free atoms)
 -1.17602483470516E-05 -8.23366270793447E-06  6.64137452096047E-06
 -4.03507488010053E-05 -1.17363115635685E-05 -9.80446530696332E-06
  2.47898956322545E-06  1.72037408626376E-05 -3.48420992596374E-06
 -3.62746849628845E-05  3.78338195844014E-05  3.24606642869195E-06
  7.77689196036875E-06 -7.61479269418571E-06  2.84154365345710E-06
  3.12336495393003E-05 -9.66389915916658E-06 -9.09274251999108E-07
  2.63091107619729E-05  2.19393622084526E-05  9.63345167354364E-06
  4.86472889029442E-06  1.25961551088636E-06 -3.90458909580561E-06
  3.23830798455238E-05  2.37995610235146E-05  3.34508428173191E-06
 -4.06882462413893E-06  1.66575180297624E-05  3.03798746926207E-05
 -4.45063537909022E-05 -4.03678016262402E-08 -5.76822642208721E-06
  5.05388735858276E-05 -2.42448048159737E-05 -2.06277540890587E-05
  2.69655837121299E-05 -1.45512348539709E-05  3.18005879645435E-06
 -3.80304703746426E-05 -3.54498658000052E-06  2.10052149285804E-05
 -2.48680808025603E-05 -3.34226155782813E-05 -6.65450303967794E-06
  1.73085038445423E-05 -5.64094146494700E-06 -2.91196468444849E-05


     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  75 108  72
         ecut(hartree)=     15.000   => boxcut(ratio)=   2.59834

 getcut : COMMENT -
  Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
  is sufficient for exact treatment of convolution.
  Such a large boxcut is a waste : you could raise ecut
  e.g. ecut=   25.317697 Hartrees makes boxcut=2


 ewald : nr and ng are    4 and   16

 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0833E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5415E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  1  -96.548975569801    -9.655E+01 7.621E-05 9.093E-01 2.276E-04 
2.649E-04
 scprqt: <Vxc>= -2.1768924E-01 hartree

Simple mixing update:
  residual square of the potential :   0.1639447507953266

 ITER STEP NUMBER     2
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  2
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0892E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.5070E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  2  -96.549041168933    -6.560E-05 3.655E-05 4.999E-02 6.097E-04 
5.919E-04
 scprqt: <Vxc>= -2.1755456E-01 hartree

Pulay update with  1 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=  0.989      0.114E-01

 ITER STEP NUMBER     3
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  3
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0884E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.4979E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  3  -96.549043392929    -2.224E-06 3.575E-05 1.725E-02 3.826E-05 
5.866E-04
 scprqt: <Vxc>= -2.1752767E-01 hartree

Pulay update with  2 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.40     -0.342     
-0.538E-01

 ITER STEP NUMBER     4
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  4
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0891E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.4914E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  4  -96.549043978614    -5.857E-07 1.466E-05 5.040E-04 3.260E-05 
5.995E-04
 scprqt: <Vxc>= -2.1751417E-01 hartree

Pulay update with  3 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=  0.943      0.159     -0.100   
  -0.171E-02

 ITER STEP NUMBER     5
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  5
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0889E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.4904E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  5  -96.549044018780    -4.017E-08 1.365E-05 2.553E-04 7.529E-06 
5.963E-04
 scprqt: <Vxc>= -2.1751252E-01 hartree

Pulay update with  4 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.41     -0.330     -0.141   
   0.587E-01 -0.152E-03

 ITER STEP NUMBER     6
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  6
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0889E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.4899E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  6  -96.549044023894    -5.114E-09 5.573E-06 3.596E-05 2.850E-06 
5.950E-04
 scprqt: <Vxc>= -2.1751234E-01 hartree

Pulay update with  5 previous iterations:
 mixing of old trial potential : alpha(m:m-4)=   1.61     -0.718      
0.814E-01  0.469E-01 -0.154E-01

 ITER STEP NUMBER     7
 vtorho : nnsclo_now=  1, note that nnsclo,dbl_nnsclo,istep=  0 0  7
-P-0000  leave_test : synchronization done...
 vtorho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    2.0889E-01  at reduced coord.    0.2533    0.0741    0.1389
,     Minimum=    3.4898E-04  at reduced coord.    0.9333    0.8889    0.7639
 ETOT  7  -96.549044024453    -5.589E-10 5.240E-06 3.956E-06 9.932E-07 
5.948E-04
 scprqt: <Vxc>= -2.1751234E-01 hartree

 At SCF step    7, forces are converged :
  for the second time, max diff in force=  9.932E-07 < toldff=  5.000E-06
  forstrnps : usepaw=            0
forstrnps: loop on k-points and spins done in parallel
-P-0000  leave_test : synchronization done...
  strhar : before mpi_comm, harstr=   7.9456797837756721E-003 
   8.0069409270953074E-003   1.3234222755785088E-002  
-1.4578357326820182E-005 
   1.6277823139277463E-005   1.2270932812921123E-005
  strhar : after mpi_comm, harstr=   7.9456797837756721E-003 
   8.0069409270953074E-003   1.3234222755785088E-002  
-1.4578357326820182E-005 
   1.6277823139277463E-005   1.2270932812921123E-005
  strhar : ehart,ucvol=    18.93303831368345         4075.801766254589     

 Cartesian components of stress tensor (hartree/bohr^3)
  sigma(1 1)=  2.24551175E-06  sigma(3 2)=  7.48554548E-09
  sigma(2 2)=  2.30694207E-06  sigma(3 1)= -6.45962809E-09
  sigma(3 3)=  2.11587547E-07  sigma(2 1)=  1.89578912E-08

 ioarr: writing density data
 ioarr: file name is HI.o_TIM1_DEN
 ioarr: data written to disk file HI.o_TIM1_DEN
-P-0000  leave_test : synchronization done...
 Unit cell characteristics :
  acell=  1.5998457658E+01  2.2597711863E+01  1.5893711684E+01
  rprim=  1.0000000000E+00 -1.1468452404E-07  7.9835438045E-10
          7.0488178564E-01  7.0932479745E-01  1.6973030712E-09
          3.4906661998E-04 -3.4687790524E-04  9.9999987891E-01
  ucvol=  4.0758017663E+03 Bohr^3
  lengths=  1.5998457658E+01  2.2597711863E+01  1.5893711684E+01 Bohr
  angles (23,13,12)=  89.99999981  89.97999991  45.18001209 degrees
 Cartesian coordinates (bohr)
  5.28434499692520E+00  1.38873140204642E+00  1.81404857801725E+01
  4.08155232037446E-01 -1.86554298682019E+00  1.81641977427216E+01
  1.99921814083522E+00  6.26082924466395E+00  1.81787350387580E+01
 -2.84952609229244E+00  2.98996745203978E+00  1.81843229499561E+01
  4.35611032599880E+00  2.20364868558130E+00  1.02081089057838E+01
  9.20469975136327E+00  5.47457661054554E+00  1.02003404162315E+01
  5.94697599614737E+00  1.03295547528184E+01  1.02229053233746E+01
  1.07108031394556E+00  7.07639433665956E+00  1.02439155171050E+01
 -2.73080328554577E+00 -1.93711052363465E+00  1.81731757553216E+01
  5.36107204217867E+00 -1.74986380814778E+00  1.81276763819712E+01
  5.14104896911091E+00  6.34147176378443E+00  1.81744399880764E+01
 -2.93064987865422E+00  6.13196938931631E+00  1.81880743286877E+01
  1.21422805586923E+00  2.12493360865185E+00  1.02130529419272E+01
  9.28477019785410E+00  2.33274017073026E+00  1.01958364767215E+01
  9.08576919118424E+00  1.04026957058193E+01  1.02148102826358E+01
  9.92589649923210E-01  1.02149692857435E+01  1.02562416565718E+01
 Cartesian forces (hart/bohr); max,rms= 5.94801E-04 3.17526E-04 (free atoms)
  5.93278415311943E-07 -5.11052921038462E-04  4.79555523034205E-06
 -5.35879090746044E-04 -2.30083137248209E-05 -8.53115025590541E-06
  5.00013575705093E-04  2.98790183285171E-05 -4.11483922165379E-06
 -4.87580869253815E-05  5.33205226084081E-04  3.70201408771886E-06
 -4.93608817751926E-04 -2.02289849983149E-05  3.55709462150435E-06
  4.38636413384309E-05 -5.13031473361077E-04 -1.47761041417345E-06
  5.24744334036261E-04  3.34372958208364E-05  8.48227261580415E-06
 -7.77850336578591E-06  5.06457218074019E-04 -2.10779199307285E-06
  5.79902191095191E-04  9.33633831903612E-05  1.86157479060177E-06
 -7.28026609504586E-05  5.71984549471727E-04  3.26218273641235E-05
 -5.94800672468904E-04 -7.02829683503423E-05 -5.37758614399916E-06
  1.21117981283833E-04 -5.73581294932112E-04 -2.10920026162374E-05
  5.81692149124118E-04  5.60299762618014E-05  2.64835742457218E-06
 -1.09345629387581E-04  5.54283386789857E-04  2.16388855459008E-05
 -5.75297411250801E-04 -1.03662884526952E-04 -5.34270814821988E-06
  8.63437218486439E-05 -5.63791213089119E-04 -3.12638928873057E-05

 fconv : at Broyd/MD step   1, gradients have not converged yet.
  max grad (force/stress) = 3.3968E-02 > tolmxf= 5.0000E-05 ha/bohr (free 
atoms)


 BROYDEN STEP NUMBER   2  
------------------------------------------------------
 Unit cell characteristics (before scfcv) :
  acell=  3.7471484050E+01  5.2924524135E+01  3.7299425949E+01
  rprim=  9.9999999784E-01 -6.4483569821E-05  1.2424452677E-05
          7.0488527395E-01  7.0932133097E-01 -1.0082914947E-06
          3.6080238219E-04 -3.5995773683E-04  9.9999987013E-01
  ucvol=  5.2472383380E+04 Bohr^3

  xred=
  2.6660505638E-01   6.3176059455E-02   1.1418294457E+00
  1.1586482915E-01  -1.1747970336E-01   1.1420978235E+00
 -2.4352749261E-01   3.9298797836E-01   1.1434499098E+00
 -3.9403754362E-01   2.1288087887E-01   1.1444120499E+00
  1.1365546752E-01   1.3648917334E-01   6.4254323587E-01
  2.6191499613E-01   3.1776219815E-01   6.4168265847E-01
 -2.4747485044E-01   6.4698606049E-01   6.4395260343E-01
 -3.9651044454E-01   4.6508172746E-01   6.4428500425E-01
 -2.8343591532E-02  -1.1528616454E-01   1.1436287783E+00
  4.1264045395E-01  -8.1804640859E-02   1.1431888881E+00
 -9.9203341912E-02   3.9277428395E-01   1.1430370844E+00
 -5.3021693755E-01   3.5562498558E-01   1.1426186748E+00
 -3.0733205777E-02   1.3484070435E-01   6.4282449721E-01
  4.0326895488E-01   1.7117101787E-01   6.4327874018E-01
 -1.0019076365E-01   6.4321314738E-01   6.4220238585E-01
 -5.4220211803E-01   6.1130578797E-01   6.4277910672E-01
 Cartesian coordinates (bohr)
  1.23622817584702E+01  2.35568582828634E+00  4.25896980745651E+01
 -2.56675254674147E-02 -4.42586010412259E+00  4.25996478746203E+01
  5.55075027305131E+00  1.47381990323759E+01  4.26498853516688E+01
 -6.80809635065607E+00  7.97724032140697E+00  4.26857121571960E+01
  9.35931276622461E+00  5.11496942916974E+00  2.39665363634494E+01
  2.16773260238094E+01  1.19197016271099E+01  2.39344966750346E+01
  1.48716955682295E+01  2.42801283825641E+01  2.40189095866889E+01
  2.50104347125081E+00  1.74517055290177E+01  2.40312482665863E+01
 -5.34751890611011E+00 -4.34318567824895E+00  4.26566843448897E+01
  1.24258540352611E+01 -3.08733238434218E+00  4.26404802171869E+01
  1.09508127934068E+01  1.47298336517182E+01  4.26345544062425E+01
 -6.58579311491945E+00  1.33362777163106E+01  4.26187492889289E+01
  3.88736137571855E+00  5.05343019850599E+00  2.39769601145048E+01
  2.15054009147301E+01  6.41623333558670E+00  2.39941032308206E+01
  2.02498740802943E+01  2.41381589779192E+01  2.39536962557018E+01
  2.49673351889064E+00  2.29414012332711E+01  2.39750035288516E+01
 Cartesian forces (hart/bohr); max,rms= 5.94801E-04 3.17526E-04 (free atoms)
  5.93278415311943E-07 -5.11052921038462E-04  4.79555523034205E-06
 -5.35879090746044E-04 -2.30083137248209E-05 -8.53115025590541E-06
  5.00013575705093E-04  2.98790183285171E-05 -4.11483922165379E-06
 -4.87580869253815E-05  5.33205226084081E-04  3.70201408771886E-06
 -4.93608817751926E-04 -2.02289849983149E-05  3.55709462150435E-06
  4.38636413384309E-05 -5.13031473361077E-04 -1.47761041417345E-06
  5.24744334036261E-04  3.34372958208364E-05  8.48227261580415E-06
 -7.77850336578591E-06  5.06457218074019E-04 -2.10779199307285E-06
  5.79902191095191E-04  9.33633831903612E-05  1.86157479060177E-06
 -7.28026609504586E-05  5.71984549471727E-04  3.26218273641235E-05
 -5.94800672468904E-04 -7.02829683503423E-05 -5.37758614399916E-06
  1.21117981283833E-04 -5.73581294932112E-04 -2.10920026162374E-05
  5.81692149124118E-04  5.60299762618014E-05  2.64835742457218E-06
 -1.09345629387581E-04  5.54283386789857E-04  2.16388855459008E-05
 -5.75297411250801E-04 -1.03662884526952E-04 -5.34270814821988E-06
  8.63437218486439E-05 -5.63791213089119E-04 -3.12638928873057E-05


     iter   Etot(hartree)      deltaE(h)  residm     vres2    diffor    maxfor

 chkdilatmx: ERROR -
  The new primitive vectors rprimd (an evolving quantity)
  are too large with respect to the old rprimd and the accompanying dilatmx :
  this large change of unit cell parameters is not allowed by the present 
value of dilatmx.
  You need at least dilatmx=    2.349198E+00
  Action : increase the input variable dilatmx.
-P-0000
-P-0000  leave_new : decision taken to exit ...
    1
    1
    1
    1
    1
    1
    1
    1