[QE-users] xml data file not found in Car-Parrinello molecular dynamics

Wei Chen chenwei at ipe.ac.cn
Thu Dec 17 02:53:56 CET 2020


Hello Everyone,

Greetings!

I am trying to do the Car-Parrinello molecular dynamics of SiC which 
consist of 64 atoms. I have successfully performed the first run for 
electronic minimization with fixed ions and cell. But when I tried to 
rerun the system  after having minimized the electrons by changing 
restart mode =

’from scratch’ to restart mode = ’reset_counters’, I always get the error://

//

*/ System geometry initialization/**//*

*/   ------------------------------/**//*

*//*

*/ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%/**//*

*/     Error in routine cp_read_cell (1):/**//*

*/     xml data file not found/**//*

*/ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%/**//*

*//*

*/     stopping .../**//*

*//*

However, I  could find the data-file-schema.xml in the outdir.


In the attachments, SiC_step1.in is the input file for the first run, 
and SiC_step1.1.in is for restart.

Your response is highly appreciated.

Best wishes,

Wei//

-- 
State Key Laboratory of Multi-Phase Complex Systems

Institute of Process Engineering (IPE)

Chinese Academy of Sciences (CAS)

P.O. Box 353, Beijing 100190, China

Tel: +86-10-8254 4839

Fax: +86-10-6255 8065

Email: chenwei at ipe.ac.cn

Http://www.mpcs.cn/emms

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     Program CP v.6.4.1 starts on 17Dec2020 at  9:28:53 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Reading input from SiC_step1.1.in
Warning: card K_POINTS {AUTOMATIC} ignored
Warning: card  4  4  4  0 0 0 ignored

   Job Title: MD Simulation


   Atomic Pseudopotentials Parameters
   ----------------------------------

   Reading pseudopotential for specie #  1 from file :
   ./Si.upf
   file type is UPF v.2

   Reading pseudopotential for specie #  2 from file :
   ./C.upf
   file type is UPF v.2


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =       0   reset_counters 
   Number of MD Steps =      20
   Print out every           20 MD Steps
   Reads from unit    =      90
   Writes to unit     =      91
   MD Simulation time step            =       5.00
   Electronic fictitious mass (emass) =     700.00
   emass cut-off                      =       3.00

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [KBar]
   wmass (calculated)      =       177735.76 [AU]
   initial cell from CELL_PARAMETERS card
       8.69600010    0.00000000    0.00000000
       0.00000000    8.69600010    0.00000000
       0.00000000    0.00000000    8.69600010
   ibrav =    0
   alat  =    16.43305864
   a1    =    16.43305864    0.00000000    0.00000000
   a2    =     0.00000000   16.43305864    0.00000000
   a3    =     0.00000000    0.00000000   16.43305864

   b1    =     0.06085294    0.00000000    0.00000000
   b2    =     0.00000000    0.06085294    0.00000000
   b3    =     0.00000000    0.00000000    0.06085294
   omega =    4437.67215987

   Energy Cut-offs
   ---------------
   Ecutwfc =   25.0 Ry,      Ecutrho =  100.0 Ry,      Ecuts =  100.0 Ry
   Gcutwfc =   13.1     ,    Gcutrho =   26.2          Gcuts =   26.2
   NOTA BENE: refg, mmx =   0.050000  2400
   Eigenvalues calculated without the kinetic term contribution
   Orthog. with lagrange multipliers : eps =   0.10E-08,  max = 300
   verlet algorithm for electron dynamics
   with friction frice =  0.2000 , grease =  1.0000
   Electron dynamics : the temperature is not controlled
   initial random displacement of el. coordinates with  amplitude=  0.010000

   Electronic states
   -----------------
   Number of Electrons=   256, of States =   128
   Occupation numbers :
   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 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 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 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


   Exchange and correlations functionals
   -------------------------------------
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)


   Ions Simulation Parameters
   --------------------------
   Ions are not allowed to move
   Ionic position (from input)
   sorted by specie, and converted to real a.u. coordinates
   Species   1 atoms =   32 mass =     51196.73 (a.u.),        28.09 (amu) rcmax =   1.00 (a.u.)
        8.216529     8.216529     8.216529
        0.000000     4.108265     4.108265
        4.108265     0.000000     4.108265
        4.108265     4.108265     0.000000
        8.216529     8.216529    16.433058
        0.000000     4.108265    12.324794
        4.108265     0.000000    12.324794
        4.108265     4.108265     8.216529
        8.216529    16.433058     8.216529
        0.000000    12.324794     4.108265
        4.108265     8.216529     4.108265
        4.108265    12.324794     0.000000
        8.216529    16.433058    16.433058
        0.000000    12.324794    12.324794
        4.108265     8.216529    12.324794
        4.108265    12.324794     8.216529
       16.433058     8.216529     8.216529
        8.216529     4.108265     4.108265
       12.324794     0.000000     4.108265
       12.324794     4.108265     0.000000
       16.433058     8.216529    16.433058
        8.216529     4.108265    12.324794
       12.324794     0.000000    12.324794
       12.324794     4.108265     8.216529
       16.433058    16.433058     8.216529
        8.216529    12.324794     4.108265
       12.324794     8.216529     4.108265
       12.324794    12.324794     0.000000
       16.433058    16.433058    16.433058
        8.216529    12.324794    12.324794
       12.324794     8.216529    12.324794
       12.324794    12.324794     8.216529
   Species   2 atoms =   32 mass =     21894.17 (a.u.),        12.01 (amu) rcmax =   1.00 (a.u.)
        2.054132     2.054132     2.054132
        6.162397     6.162397     2.054132
        6.162397     2.054132     6.162397
        2.054132     6.162397     6.162397
        2.054132     2.054132    10.270662
        6.162397     6.162397    10.270662
        6.162397     2.054132    14.378926
        2.054132     6.162397    14.378926
        2.054132    10.270662     2.054132
        6.162397    14.378926     2.054132
        6.162397    10.270662     6.162397
        2.054132    14.378926     6.162397
        2.054132    10.270662    10.270662
        6.162397    14.378926    10.270662
        6.162397    10.270662    14.378926
        2.054132    14.378926    14.378926
       10.270662     2.054132     2.054132
       14.378926     6.162397     2.054132
       14.378926     2.054132     6.162397
       10.270662     6.162397     6.162397
       10.270662     2.054132    10.270662
       14.378926     6.162397    10.270662
       14.378926     2.054132    14.378926
       10.270662     6.162397    14.378926
       10.270662    10.270662     2.054132
       14.378926    14.378926     2.054132
       14.378926    10.270662     6.162397
       10.270662    14.378926     6.162397
       10.270662    10.270662    10.270662
       14.378926    14.378926    10.270662
       14.378926    10.270662    14.378926
       10.270662    14.378926    14.378926
   Ionic position will be re-read from restart file


   Cell Dynamics Parameters (from STDIN)
   -------------------------------------
   Starting cell generated from CELLDM
   Cell parameters will be re-read from restart file
   Constant VOLUME Molecular dynamics
   cell parameters are not allowed to move

   Verbosity: iverbosity =  1



   Simulation dimensions initialization
   ------------------------------------

   unit vectors of full simulation cell
   in real space:                         in reciprocal space (units 2pi/alat):
   1    16.4331    0.0000    0.0000              1.0000    0.0000    0.0000
   2     0.0000   16.4331    0.0000              0.0000    1.0000    0.0000
   3     0.0000    0.0000   16.4331              0.0000    0.0000    1.0000

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         535     535    135                18719    18719    2356
     Max         538     538    138                18730    18730    2362
     Sum        2145    2145    545                74893    74893    9435


   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    54    54    54      54    54    14       1     1     4
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     54    54    54
   Local number of cell to store the grid ( nrxx ) =      40824
   Number of x-y planes for each processors: 
  |  54,  14  |  54,  14  |  54,  13  |  54,  13  |

   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    54    54    54      54    54    14       1     1     4
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     54    54    54
   Local number of cell to store the grid ( nrxx ) =      40824
   Number of x-y planes for each processors: 
  |  54,  14  |  54,  14  |  54,  13  |  54,  13  |

   Small Box Real Mesh
   -------------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    16    16    16      16    16    16       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     16    16    16
   Local number of cell to store the grid ( nrxx ) =       4096

   unit vectors of box grid cell
   in real space:                         in reciprocal space:
       4.8691    0.0000    0.0000              1.0000    0.0000    0.0000
       0.0000    4.8691    0.0000              0.0000    1.0000    0.0000
       0.0000    0.0000    4.8691              0.0000    0.0000    1.0000

   Reciprocal Space Mesh
   ---------------------
   Large Mesh
     Global(ngm_g)    MinLocal       MaxLocal      Average
          37447           9360           9365        9361.75
   Smooth Mesh
     Global(ngms_g)   MinLocal       MaxLocal      Average
          37447           9360           9365        9361.75
   Wave function Mesh
     Global(ngw_g)    MinLocal       MaxLocal      Average
           4718           1178           1181        1179.50

   Small box Mesh
   ngb =          968 not distributed to processors


   System geometry initialization
   ------------------------------

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cp_read_cell (1):
     xml data file not found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
-------------- next part --------------

     Program CP v.6.4.1 starts on 17Dec2020 at  9:27: 8 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Reading input from SiC_step1.in
Warning: card K_POINTS {AUTOMATIC} ignored
Warning: card  4  4  4  0 0 0 ignored

   Job Title: MD Simulation


   Atomic Pseudopotentials Parameters
   ----------------------------------

   Reading pseudopotential for specie #  1 from file :
   ./Si.upf
   file type is UPF v.2

   Reading pseudopotential for specie #  2 from file :
   ./C.upf
   file type is UPF v.2


   Main Simulation Parameters (from input)
   ---------------------------------------
   Restart Mode       =      -1   from_scratch   
   Number of MD Steps =      20
   Print out every           20 MD Steps
   Reads from unit    =      90
   Writes to unit     =      91
   MD Simulation time step            =       5.00
   Electronic fictitious mass (emass) =     700.00
   emass cut-off                      =       3.00

   Simulation Cell Parameters (from input)
   external pressure       =            0.00 [KBar]
   wmass (calculated)      =       177735.76 [AU]
   initial cell from CELL_PARAMETERS card
       8.69600010    0.00000000    0.00000000
       0.00000000    8.69600010    0.00000000
       0.00000000    0.00000000    8.69600010
   ibrav =    0
   alat  =    16.43305864
   a1    =    16.43305864    0.00000000    0.00000000
   a2    =     0.00000000   16.43305864    0.00000000
   a3    =     0.00000000    0.00000000   16.43305864

   b1    =     0.06085294    0.00000000    0.00000000
   b2    =     0.00000000    0.06085294    0.00000000
   b3    =     0.00000000    0.00000000    0.06085294
   omega =    4437.67215987

   Energy Cut-offs
   ---------------
   Ecutwfc =   25.0 Ry,      Ecutrho =  100.0 Ry,      Ecuts =  100.0 Ry
   Gcutwfc =   13.1     ,    Gcutrho =   26.2          Gcuts =   26.2
   NOTA BENE: refg, mmx =   0.050000  2400
   Eigenvalues calculated without the kinetic term contribution
   Orthog. with lagrange multipliers : eps =   0.10E-08,  max = 300
   verlet algorithm for electron dynamics
   with friction frice =  0.2000 , grease =  1.0000
   Electron dynamics : the temperature is not controlled
   initial random displacement of el. coordinates with  amplitude=  0.010000

   Electronic states
   -----------------
   Number of Electrons=   256, of States =   128
   Occupation numbers :
   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 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 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 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


   Exchange and correlations functionals
   -------------------------------------
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)


   Ions Simulation Parameters
   --------------------------
   Ions are not allowed to move
   Ionic position (from input)
   sorted by specie, and converted to real a.u. coordinates
   Species   1 atoms =   32 mass =     51196.73 (a.u.),        28.09 (amu) rcmax =   1.00 (a.u.)
        8.216529     8.216529     8.216529
        0.000000     4.108265     4.108265
        4.108265     0.000000     4.108265
        4.108265     4.108265     0.000000
        8.216529     8.216529    16.433058
        0.000000     4.108265    12.324794
        4.108265     0.000000    12.324794
        4.108265     4.108265     8.216529
        8.216529    16.433058     8.216529
        0.000000    12.324794     4.108265
        4.108265     8.216529     4.108265
        4.108265    12.324794     0.000000
        8.216529    16.433058    16.433058
        0.000000    12.324794    12.324794
        4.108265     8.216529    12.324794
        4.108265    12.324794     8.216529
       16.433058     8.216529     8.216529
        8.216529     4.108265     4.108265
       12.324794     0.000000     4.108265
       12.324794     4.108265     0.000000
       16.433058     8.216529    16.433058
        8.216529     4.108265    12.324794
       12.324794     0.000000    12.324794
       12.324794     4.108265     8.216529
       16.433058    16.433058     8.216529
        8.216529    12.324794     4.108265
       12.324794     8.216529     4.108265
       12.324794    12.324794     0.000000
       16.433058    16.433058    16.433058
        8.216529    12.324794    12.324794
       12.324794     8.216529    12.324794
       12.324794    12.324794     8.216529
   Species   2 atoms =   32 mass =     21894.17 (a.u.),        12.01 (amu) rcmax =   1.00 (a.u.)
        2.054132     2.054132     2.054132
        6.162397     6.162397     2.054132
        6.162397     2.054132     6.162397
        2.054132     6.162397     6.162397
        2.054132     2.054132    10.270662
        6.162397     6.162397    10.270662
        6.162397     2.054132    14.378926
        2.054132     6.162397    14.378926
        2.054132    10.270662     2.054132
        6.162397    14.378926     2.054132
        6.162397    10.270662     6.162397
        2.054132    14.378926     6.162397
        2.054132    10.270662    10.270662
        6.162397    14.378926    10.270662
        6.162397    10.270662    14.378926
        2.054132    14.378926    14.378926
       10.270662     2.054132     2.054132
       14.378926     6.162397     2.054132
       14.378926     2.054132     6.162397
       10.270662     6.162397     6.162397
       10.270662     2.054132    10.270662
       14.378926     6.162397    10.270662
       14.378926     2.054132    14.378926
       10.270662     6.162397    14.378926
       10.270662    10.270662     2.054132
       14.378926    14.378926     2.054132
       14.378926    10.270662     6.162397
       10.270662    14.378926     6.162397
       10.270662    10.270662    10.270662
       14.378926    14.378926    10.270662
       14.378926    10.270662    14.378926
       10.270662    14.378926    14.378926
   Ionic position read from input file


   Cell Dynamics Parameters (from STDIN)
   -------------------------------------
   Starting cell generated from CELLDM
   Constant VOLUME Molecular dynamics
   cell parameters are not allowed to move

   Verbosity: iverbosity =  1



   Simulation dimensions initialization
   ------------------------------------

   unit vectors of full simulation cell
   in real space:                         in reciprocal space (units 2pi/alat):
   1    16.4331    0.0000    0.0000              1.0000    0.0000    0.0000
   2     0.0000   16.4331    0.0000              0.0000    1.0000    0.0000
   3     0.0000    0.0000   16.4331              0.0000    0.0000    1.0000

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         535     535    135                18719    18719    2356
     Max         538     538    138                18730    18730    2362
     Sum        2145    2145    545                74893    74893    9435


   Real Mesh
   ---------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    54    54    54      54    54    14       1     1     4
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     54    54    54
   Local number of cell to store the grid ( nrxx ) =      40824
   Number of x-y planes for each processors: 
  |  54,  14  |  54,  14  |  54,  13  |  54,  13  |

   Smooth Real Mesh
   ----------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    54    54    54      54    54    14       1     1     4
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     54    54    54
   Local number of cell to store the grid ( nrxx ) =      40824
   Number of x-y planes for each processors: 
  |  54,  14  |  54,  14  |  54,  13  |  54,  13  |

   Small Box Real Mesh
   -------------------
   Global Dimensions   Local  Dimensions   Processor Grid
   .X.   .Y.   .Z.     .X.   .Y.   .Z.     .X.   .Y.   .Z.
    16    16    16      16    16    16       1     1     1
   Array leading dimensions ( nr1x, nr2x, nr3x )   =     16    16    16
   Local number of cell to store the grid ( nrxx ) =       4096

   unit vectors of box grid cell
   in real space:                         in reciprocal space:
       4.8691    0.0000    0.0000              1.0000    0.0000    0.0000
       0.0000    4.8691    0.0000              0.0000    1.0000    0.0000
       0.0000    0.0000    4.8691              0.0000    0.0000    1.0000

   Reciprocal Space Mesh
   ---------------------
   Large Mesh
     Global(ngm_g)    MinLocal       MaxLocal      Average
          37447           9360           9365        9361.75
   Smooth Mesh
     Global(ngms_g)   MinLocal       MaxLocal      Average
          37447           9360           9365        9361.75
   Wave function Mesh
     Global(ngw_g)    MinLocal       MaxLocal      Average
           4718           1178           1181        1179.50

   Small box Mesh
   ngb =          968 not distributed to processors


   System geometry initialization
   ------------------------------
   ibrav =    0       cell parameters read from input file

   unit vectors of box grid cell
   in real space:                         in reciprocal space:
       4.8691    0.0000    0.0000              1.0000    0.0000    0.0000
       0.0000    4.8691    0.0000              0.0000    1.0000    0.0000
       0.0000    0.0000    4.8691              0.0000    0.0000    1.0000

   Matrix Multiplication Performances
   ortho mmul, time for parallel driver      =   0.00133 with    1 procs

   Constraints matrixes will be distributed block like on
   ortho sub-group =    1*   1 procs



   Pseudopotentials initialization
   -------------------------------


   Common initialization

   Specie:     1
   1  indv=  1   ang. mom=  0
   2  indv=  2   ang. mom=  0
   3  indv=  3   ang. mom=  1
   4  indv=  3   ang. mom=  1
   5  indv=  3   ang. mom=  1
   6  indv=  4   ang. mom=  1
   7  indv=  4   ang. mom=  1
   8  indv=  4   ang. mom=  1
   9  indv=  5   ang. mom=  2
  10  indv=  5   ang. mom=  2
  11  indv=  5   ang. mom=  2
  12  indv=  5   ang. mom=  2
  13  indv=  5   ang. mom=  2
  14  indv=  6   ang. mom=  2
  15  indv=  6   ang. mom=  2
  16  indv=  6   ang. mom=  2
  17  indv=  6   ang. mom=  2
  18  indv=  6   ang. mom=  2

                        dion 
   5.1690   0.0000   0.0000   0.0000   0.0000   0.0000
   0.0000   0.8299   0.0000   0.0000   0.0000   0.0000
   0.0000   0.0000   2.5713   0.0000   0.0000   0.0000
   0.0000   0.0000   0.0000   0.5783   0.0000   0.0000
   0.0000   0.0000   0.0000   0.0000  -2.4273   0.0000
   0.0000   0.0000   0.0000   0.0000   0.0000  -0.4881

   Specie:     2
   1  indv=  1   ang. mom=  0
   2  indv=  2   ang. mom=  0
   3  indv=  3   ang. mom=  1
   4  indv=  3   ang. mom=  1
   5  indv=  3   ang. mom=  1
   6  indv=  4   ang. mom=  1
   7  indv=  4   ang. mom=  1
   8  indv=  4   ang. mom=  1

                        dion 
   6.4815   0.0000   0.0000   0.0000
   0.0000   0.3855   0.0000   0.0000
   0.0000   0.0000  -4.2000   0.0000
   0.0000   0.0000   0.0000  -0.8775

   Cell parameters from input file are used in electron mass preconditioning
   init_tpiba2=    0.14619177

   Short Legend and Physical Units in the Output
   ---------------------------------------------
   NFI    [int]          - step index
   EKINC  [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
   TEMPH  [K]            - Temperature of the fictitious cell dynamics
   TEMP   [K]            - Ionic temperature
   ETOT   [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
   ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
   ECONS  [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
   ECONT  [HARTREE A.U.] - Constant of motion for the CP lagrangian



   Wave Initialization: random initial wave-functions
   Occupation number from init
   nbnd =   128
    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 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 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 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

   formf: eself=   408.51690
   formf:     vps(g=0)=  -0.0006981     rhops(g=0)=  -0.0008690
   formf:     vps(g=0)=  -0.0006709     rhops(g=0)=  -0.0008378
   formf:     vps(g=0)=  -0.0006709     rhops(g=0)=  -0.0008378
   formf:     vps(g=0)=  -0.0006191     rhops(g=0)=  -0.0007788
   formf:     vps(g=0)=  -0.0006191     rhops(g=0)=  -0.0007788
   formf: sum_g vps(g)=  -0.1254644 sum_g rhops(g)=  -0.3596249
   formf:     vps(g=0)=  -0.0018130     rhops(g=0)=  -0.0008690
   formf:     vps(g=0)=  -0.0017675     rhops(g=0)=  -0.0008378
   formf:     vps(g=0)=  -0.0017675     rhops(g=0)=  -0.0008378
   formf:     vps(g=0)=  -0.0016801     rhops(g=0)=  -0.0007788
   formf:     vps(g=0)=  -0.0016801     rhops(g=0)=  -0.0007788
   formf: sum_g vps(g)=  -1.1586457 sum_g rhops(g)=  -0.3596249
   Delta V(G=0):   0.181195Ry,    4.930577eV

   from rhoofr: total integrated electronic density
   in g-space =    256.000000   in r-space =   256.000000

  nfi     ekinc              temph  tempp     etot                 enthal               econs                econt              vnhh    xnhh0   vnhp    xnhp0
      1   11.035088238598542    0.0    0.00      14.696027951796      14.696027951796      14.696027951796      25.731116190395   0.0000   0.0000   0.0000   0.0000
      2   26.023494465432073    0.0    0.00     -16.189190082205     -16.189190082205     -16.189190082205       9.834304383227   0.0000   0.0000   0.0000   0.0000
      3   38.161307137341169    0.0    0.00     -55.060302992359     -55.060302992359     -55.060302992359     -16.898995855018   0.0000   0.0000   0.0000   0.0000
      4   44.362156907598127    0.0    0.00     -95.069091753719     -95.069091753719     -95.069091753719     -50.706934846120   0.0000   0.0000   0.0000   0.0000
      5   44.882803838718182    0.0    0.00    -131.751207126681    -131.751207126681    -131.751207126681     -86.868403287963   0.0000   0.0000   0.0000   0.0000
      6   41.361529429511677    0.0    0.00    -162.890045168212    -162.890045168212    -162.890045168212    -121.528515738701   0.0000   0.0000   0.0000   0.0000
      7   35.709253146540064    0.0    0.00    -188.017739300486    -188.017739300486    -188.017739300486    -152.308486153946   0.0000   0.0000   0.0000   0.0000
      8   29.504783926522435    0.0    0.00    -207.739701515750    -207.739701515750    -207.739701515750    -178.234917589228   0.0000   0.0000   0.0000   0.0000
      9   23.764844308396988    0.0    0.00    -223.115781186826    -223.115781186826    -223.115781186826    -199.350936878429   0.0000   0.0000   0.0000   0.0000
     10   18.971907581364654    0.0    0.00    -235.239462683129    -235.239462683129    -235.239462683129    -216.267555101765   0.0000   0.0000   0.0000   0.0000
     11   15.227423207934187    0.0    0.00    -245.029982704160    -245.029982704160    -245.029982704160    -229.802559496226   0.0000   0.0000   0.0000   0.0000
     12   12.421693240775614    0.0    0.00    -253.175588338816    -253.175588338816    -253.175588338816    -240.753895098041   0.0000   0.0000   0.0000   0.0000
     13   10.362826953257938    0.0    0.00    -260.153985935900    -260.153985935900    -260.153985935900    -249.791158982642   0.0000   0.0000   0.0000   0.0000
     14    8.852851335453609    0.0    0.00    -266.278482640636    -266.278482640636    -266.278482640636    -257.425631305183   0.0000   0.0000   0.0000   0.0000
     15    7.722804110678419    0.0    0.00    -271.744732459784    -271.744732459784    -271.744732459784    -264.021928349106   0.0000   0.0000   0.0000   0.0000
     16    6.843457874276718    0.0    0.00    -276.669863487693    -276.669863487693    -276.669863487693    -269.826405613417   0.0000   0.0000   0.0000   0.0000
     17    6.124139890718690    0.0    0.00    -281.122874700751    -281.122874700751    -281.122874700751    -274.998734810033   0.0000   0.0000   0.0000   0.0000
     18    5.506584149446464    0.0    0.00    -285.146904122233    -285.146904122233    -285.146904122233    -279.640319972786   0.0000   0.0000   0.0000   0.0000
     19    4.957101949952436    0.0    0.00    -288.774092195437    -288.774092195437    -288.774092195437    -283.816990245484   0.0000   0.0000   0.0000   0.0000

 * Physical Quantities at step:    20


                total energy =     -292.03402052842 Hartree a.u.
              kinetic energy =      213.01478 Hartree a.u.
        electrostatic energy =     -345.42956 Hartree a.u.
                         esr =        0.21523 Hartree a.u.
                       eself =      408.51690 Hartree a.u.
      pseudopotential energy =      -55.71129 Hartree a.u.
  n-l pseudopotential energy =       16.52802 Hartree a.u.
 exchange-correlation energy =     -120.43597 Hartree a.u.
           average potential =        0.00000 Hartree a.u.



   Eigenvalues (eV), kp =   1 , spin =  1

   -9.49   -9.28   -9.22   -8.84   -8.29   -8.17   -7.97   -7.87   -7.85   -7.79
   -7.71   -7.65   -7.48   -7.19   -7.09   -7.02   -6.91   -6.87   -6.56   -6.40
   -6.28   -5.87   -5.85   -5.53   -5.41   -5.23   -5.19   -5.14   -5.06   -4.94
   -4.88   -4.69   -3.08   -3.06   -2.99   -2.34   -2.23   -2.18   -1.95   -1.69
   -1.22   -0.67   -0.34   -0.29   -0.23   -0.22   -0.17   -0.08   -0.04    0.03
    0.15    0.29    0.56    0.66    0.93    1.06    1.17    1.27    1.48    1.67
    1.76    1.98    2.01    2.09    2.36    2.49    2.60    2.66    2.88    2.94
    3.01    3.09    3.16    3.20    3.30    3.34    3.48    3.70    3.82    3.83
    3.96    4.12    4.23    4.34    4.42    4.50    4.82    4.86    4.99    5.05
    5.30    5.46    5.57    5.66    5.94    6.01    6.23    6.32    6.72    6.97
    7.32    7.38    7.63    8.13    8.44    8.51    8.86    8.99    9.39    9.81
   10.14   10.23   10.63   11.12   11.34   11.46   11.91   12.13   12.50   12.83
   13.05   13.55   14.13   14.93   15.05   15.24   15.94   16.13


   CELL_PARAMETERS
   16.43305864    0.00000000    0.00000000
    0.00000000   16.43305864    0.00000000
    0.00000000    0.00000000   16.43305864

   System Density [g/cm^3] :              3.2400556734


   System Volume [A.U.^3] :           4437.6721598686


   Center of mass square displacement (a.u.):   0.000000

   ATOMIC_POSITIONS
   C       0.20541323064467E+01     0.20541323064467E+01     0.20541323064467E+01
   C       0.61623969193401E+01     0.61623969193401E+01     0.20541323064467E+01
   C       0.61623969193401E+01     0.20541323064467E+01     0.61623969193401E+01
   C       0.20541323064467E+01     0.61623969193401E+01     0.61623969193401E+01
   Si      0.82165292257868E+01     0.82165292257868E+01     0.82165292257868E+01
   Si      0.00000000000000E+00     0.41082646128934E+01     0.41082646128934E+01
   Si      0.41082646128934E+01     0.00000000000000E+00     0.41082646128934E+01
   Si      0.41082646128934E+01     0.41082646128934E+01     0.00000000000000E+00
   C       0.20541323064467E+01     0.20541323064467E+01     0.10270661532233E+02
   C       0.61623969193401E+01     0.61623969193401E+01     0.10270661532233E+02
   C       0.61623969193401E+01     0.20541323064467E+01     0.14378926145127E+02
   C       0.20541323064467E+01     0.61623969193401E+01     0.14378926145127E+02
   Si      0.82165292257868E+01     0.82165292257868E+01     0.16433058451574E+02
   Si      0.00000000000000E+00     0.41082646128934E+01     0.12324793838680E+02
   Si      0.41082646128934E+01     0.00000000000000E+00     0.12324793838680E+02
   Si      0.41082646128934E+01     0.41082646128934E+01     0.82165292257868E+01
   C       0.20541323064467E+01     0.10270661532233E+02     0.20541323064467E+01
   C       0.61623969193401E+01     0.14378926145127E+02     0.20541323064467E+01
   C       0.61623969193401E+01     0.10270661532233E+02     0.61623969193401E+01
   C       0.20541323064467E+01     0.14378926145127E+02     0.61623969193401E+01
   Si      0.82165292257868E+01     0.16433058451574E+02     0.82165292257868E+01
   Si      0.00000000000000E+00     0.12324793838680E+02     0.41082646128934E+01
   Si      0.41082646128934E+01     0.82165292257868E+01     0.41082646128934E+01
   Si      0.41082646128934E+01     0.12324793838680E+02     0.00000000000000E+00
   C       0.20541323064467E+01     0.10270661532233E+02     0.10270661532233E+02
   C       0.61623969193401E+01     0.14378926145127E+02     0.10270661532233E+02
   C       0.61623969193401E+01     0.10270661532233E+02     0.14378926145127E+02
   C       0.20541323064467E+01     0.14378926145127E+02     0.14378926145127E+02
   Si      0.82165292257868E+01     0.16433058451574E+02     0.16433058451574E+02
   Si      0.00000000000000E+00     0.12324793838680E+02     0.12324793838680E+02
   Si      0.41082646128934E+01     0.82165292257868E+01     0.12324793838680E+02
   Si      0.41082646128934E+01     0.12324793838680E+02     0.82165292257868E+01
   C       0.10270661532233E+02     0.20541323064467E+01     0.20541323064467E+01
   C       0.14378926145127E+02     0.61623969193401E+01     0.20541323064467E+01
   C       0.14378926145127E+02     0.20541323064467E+01     0.61623969193401E+01
   C       0.10270661532233E+02     0.61623969193401E+01     0.61623969193401E+01
   Si      0.16433058451574E+02     0.82165292257868E+01     0.82165292257868E+01
   Si      0.82165292257868E+01     0.41082646128934E+01     0.41082646128934E+01
   Si      0.12324793838680E+02     0.00000000000000E+00     0.41082646128934E+01
   Si      0.12324793838680E+02     0.41082646128934E+01     0.00000000000000E+00
   C       0.10270661532233E+02     0.20541323064467E+01     0.10270661532233E+02
   C       0.14378926145127E+02     0.61623969193401E+01     0.10270661532233E+02
   C       0.14378926145127E+02     0.20541323064467E+01     0.14378926145127E+02
   C       0.10270661532233E+02     0.61623969193401E+01     0.14378926145127E+02
   Si      0.16433058451574E+02     0.82165292257868E+01     0.16433058451574E+02
   Si      0.82165292257868E+01     0.41082646128934E+01     0.12324793838680E+02
   Si      0.12324793838680E+02     0.00000000000000E+00     0.12324793838680E+02
   Si      0.12324793838680E+02     0.41082646128934E+01     0.82165292257868E+01
   C       0.10270661532233E+02     0.10270661532233E+02     0.20541323064467E+01
   C       0.14378926145127E+02     0.14378926145127E+02     0.20541323064467E+01
   C       0.14378926145127E+02     0.10270661532233E+02     0.61623969193401E+01
   C       0.10270661532233E+02     0.14378926145127E+02     0.61623969193401E+01
   Si      0.16433058451574E+02     0.16433058451574E+02     0.82165292257868E+01
   Si      0.82165292257868E+01     0.12324793838680E+02     0.41082646128934E+01
   Si      0.12324793838680E+02     0.82165292257868E+01     0.41082646128934E+01
   Si      0.12324793838680E+02     0.12324793838680E+02     0.00000000000000E+00
   C       0.10270661532233E+02     0.10270661532233E+02     0.10270661532233E+02
   C       0.14378926145127E+02     0.14378926145127E+02     0.10270661532233E+02
   C       0.14378926145127E+02     0.10270661532233E+02     0.14378926145127E+02
   C       0.10270661532233E+02     0.14378926145127E+02     0.14378926145127E+02
   Si      0.16433058451574E+02     0.16433058451574E+02     0.16433058451574E+02
   Si      0.82165292257868E+01     0.12324793838680E+02     0.12324793838680E+02
   Si      0.12324793838680E+02     0.82165292257868E+01     0.12324793838680E+02
   Si      0.12324793838680E+02     0.12324793838680E+02     0.82165292257868E+01

   ATOMIC_VELOCITIES
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   C       0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00
   Si      0.00000000000000E+00     0.00000000000000E+00     0.00000000000000E+00



   Partial temperatures (for each ionic specie) 
   Species  Temp (K)   Mean Square Displacement (a.u.)
        1   0.00E+00     0.0000E+00
        2   0.00E+00     0.0000E+00
     20    4.458721662449841    0.0    0.00    -292.034020528422    -292.034020528422    -292.034020528422    -287.575298865972   0.0000   0.0000   0.0000   0.0000

   writing restart file (with schema): ./tmp/sic_91.save/
     restart      :      0.01s CPU      0.03s WALL (       1 calls)


   Averaged Physical Quantities
                      accumulated      this run
   ekinc         :       19.81274      19.81274 (AU)
   ekin          :      266.65228     266.65228 (AU)
   epot          :     -492.17399    -492.17399 (AU)
   total energy  :     -201.02535    -201.02535 (AU)
   temperature   :        0.00000       0.00000 (K )
   enthalpy      :     -201.02535    -201.02535 (AU)
   econs         :     -201.02535    -201.02535 (AU)
   pressure      :        0.00000       0.00000 (Gpa)
   volume        :     4437.67216    4437.67216 (AU)



     Called by MAIN_LOOP:
     initialize   :      2.01s CPU      2.02s WALL (       1 calls)
     main_loop    :     27.04s CPU     27.34s WALL (      20 calls)
     cpr_total    :     27.06s CPU     27.37s WALL (       1 calls)

     Called by INIT_RUN:

     Called by CPR:
     cpr_md       :     27.06s CPU     27.37s WALL (      20 calls)
     move_electro :     15.54s CPU     15.77s WALL (      20 calls)

     Called by move_electrons:
     rhoofr       :      0.97s CPU      1.00s WALL (      21 calls)
     vofrho       :      0.46s CPU      0.47s WALL (      21 calls)
     dforce       :     14.32s CPU     14.50s WALL (    1344 calls)
     calphi       :      0.08s CPU      0.08s WALL (      21 calls)
     newd         :      0.01s CPU      0.01s WALL (      21 calls)

     Called by ortho:
     ortho_iter   :      1.31s CPU      1.31s WALL (      21 calls)
     rsg          :      0.18s CPU      0.19s WALL (      21 calls)
     rhoset       :      1.24s CPU      1.26s WALL (      21 calls)
     sigset       :      1.14s CPU      1.15s WALL (      21 calls)
     tauset       :      1.14s CPU      1.14s WALL (      21 calls)
     ortho        :      5.03s CPU      5.08s WALL (      21 calls)
     updatc       :      0.95s CPU      0.96s WALL (      21 calls)

     Small boxes:
     fftb         :      0.02s CPU      0.02s WALL (     842 calls)
     set_cc       :      0.04s CPU      0.04s WALL (      21 calls)

     Low-level routines:
     prefor       :      0.23s CPU      0.24s WALL (      21 calls)
     nlsm1        :      6.16s CPU      6.18s WALL (      22 calls)
     fft          :      0.19s CPU      0.20s WALL (     190 calls)
     ffts         :      0.04s CPU      0.04s WALL (      42 calls)
     fftw         :      2.33s CPU      2.37s WALL (    4032 calls)
     fft_scatt_xy :      0.39s CPU      0.39s WALL (    4264 calls)
     fft_scatt_yz :      0.55s CPU      0.56s WALL (    4264 calls)
     fft_scatt_tg :      0.04s CPU      0.04s WALL (    4032 calls)
     betagx       :      0.20s CPU      0.21s WALL (       1 calls)
     qradx        :      0.00s CPU      0.00s WALL (       1 calls)
     gram         :      0.05s CPU      0.05s WALL (       1 calls)
     nlinit       :      0.57s CPU      0.57s WALL (       1 calls)
     init_dim     :      0.01s CPU      0.01s WALL (       1 calls)
     newnlinit    :      0.03s CPU      0.03s WALL (       1 calls)
     from_scratch :      1.43s CPU      1.43s WALL (       1 calls)
     strucf       :      0.00s CPU      0.00s WALL (       1 calls)
     calbec       :      6.16s CPU      6.18s WALL (      22 calls)


     CP           :     29.16s CPU     29.50s WALL


   This run was terminated on:   9:27:37  17Dec2020            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
 &control
    calculation='cp',
    restart_mode='reset_counters',
    nstep=20, iprint=20, isave=20,
    dt=5.0,
    ndr=90, ndw=91,
    prefix='sic'
    verbosity='medium'
	pseudo_dir  ='./'
	outdir      = './tmp'
	!tprnfor     = .TRUE.
    !tstress     = .TRUE.
/
&SYSTEM
    !degauss     =  1.00000e-02
    !ecutrho     =  2.25000e+02
    ecutwfc     =  2.50000e+01
    ibrav       = 0
    nat         = 64
    ntyp        = 2
    !occupations = "smearing"
    !smearing    = "gaussian"
    nr1b = 16
    nr2b = 16
    nr3b = 16
/

/
&electrons
    electron_dynamics='damp', electron_damping=0.2,
    startingwfc='random', ampre=0.01,
    emass=700., emass_cutoff=3.,
 /
&ions
    ion_dynamics='none',
    ion_radius(1)=1.0, ion_radius(2)=1.0,
/

CELL_PARAMETERS {angstrom}
8.696000099 0.0 0.0
0.0  8.696000099 0.0
0.0 0.0  8.696000099

K_POINTS {automatic}
 4  4  4  0 0 0

ATOMIC_SPECIES
Si     28.08550  Si.upf
C      12.01070  C.upf

ATOMIC_POSITIONS {angstrom}
C 1.087000 1.087000 1.087000 
C 3.261000 3.261000 1.087000 
C 3.261000 1.087000 3.261000 
C 1.087000 3.261000 3.261000 
Si  4.348000 4.348000 4.348000 
Si  0.000000 2.174000 2.174000 
Si  2.174000 0.000000 2.174000 
Si  2.174000 2.174000 0.000000 
C 1.087000 1.087000 5.435000 
C 3.261000 3.261000 5.435000 
C 3.261000 1.087000 7.609000 
C 1.087000 3.261000 7.609000 
Si  4.348000 4.348000 8.696000 
Si  0.000000 2.174000 6.522000 
Si  2.174000 0.000000 6.522000 
Si  2.174000 2.174000 4.348000 
C 1.087000 5.435000 1.087000 
C 3.261000 7.609000 1.087000 
C 3.261000 5.435000 3.261000 
C 1.087000 7.609000 3.261000 
Si  4.348000 8.696000 4.348000 
Si  0.000000 6.522000 2.174000 
Si  2.174000 4.348000 2.174000 
Si  2.174000 6.522000 0.000000 
C 1.087000 5.435000 5.435000 
C 3.261000 7.609000 5.435000 
C 3.261000 5.435000 7.609000 
C 1.087000 7.609000 7.609000 
Si  4.348000 8.696000 8.696000 
Si  0.000000 6.522000 6.522000 
Si  2.174000 4.348000 6.522000 
Si  2.174000 6.522000 4.348000 
C 5.435000 1.087000 1.087000 
C 7.609000 3.261000 1.087000 
C 7.609000 1.087000 3.261000 
C 5.435000 3.261000 3.261000 
Si  8.696000 4.348000 4.348000 
Si  4.348000 2.174000 2.174000 
Si  6.522000 0.000000 2.174000 
Si  6.522000 2.174000 0.000000 
C 5.435000 1.087000 5.435000 
C 7.609000 3.261000 5.435000 
C 7.609000 1.087000 7.609000 
C 5.435000 3.261000 7.609000 
Si  8.696000 4.348000 8.696000 
Si  4.348000 2.174000 6.522000 
Si  6.522000 0.000000 6.522000 
Si  6.522000 2.174000 4.348000 
C 5.435000 5.435000 1.087000 
C 7.609000 7.609000 1.087000 
C 7.609000 5.435000 3.261000 
C 5.435000 7.609000 3.261000 
Si  8.696000 8.696000 4.348000 
Si  4.348000 6.522000 2.174000 
Si  6.522000 4.348000 2.174000 
Si  6.522000 6.522000 0.000000 
C 5.435000 5.435000 5.435000 
C 7.609000 7.609000 5.435000 
C 7.609000 5.435000 7.609000 
C 5.435000 7.609000 7.609000 
Si  8.696000 8.696000 8.696000 
Si  4.348000 6.522000 6.522000 
Si  6.522000 4.348000 6.522000 
Si  6.522000 6.522000 4.348000 


-------------- next part --------------
 &control
    calculation='cp',
    restart_mode='from_scratch',
    nstep=20, iprint=20, isave=20,
    dt=5.0,
    ndr=90, ndw=91,
    prefix='sic'
    verbosity='medium'
	pseudo_dir  ='./'
	outdir      = './tmp'
	!tprnfor     = .TRUE.
    !tstress     = .TRUE.
/
&SYSTEM
    !degauss     =  1.00000e-02
    !ecutrho     =  2.25000e+02
    ecutwfc     =  2.50000e+01
    ibrav       = 0
    nat         = 64
    ntyp        = 2
    !occupations = "smearing"
    !smearing    = "gaussian"
    nr1b = 16
    nr2b = 16
    nr3b = 16
/

/
&electrons
    electron_dynamics='damp', electron_damping=0.2,
    startingwfc='random', ampre=0.01,
    emass=700., emass_cutoff=3.,
 /
&ions
    ion_dynamics='none',
    ion_radius(1)=1.0, ion_radius(2)=1.0,
/

CELL_PARAMETERS {angstrom}
8.696000099 0.0 0.0
0.0  8.696000099 0.0
0.0 0.0  8.696000099

K_POINTS {automatic}
 4  4  4  0 0 0

ATOMIC_SPECIES
Si     28.08550  Si.upf
C      12.01070  C.upf

ATOMIC_POSITIONS {angstrom}
C 1.087000 1.087000 1.087000 
C 3.261000 3.261000 1.087000 
C 3.261000 1.087000 3.261000 
C 1.087000 3.261000 3.261000 
Si  4.348000 4.348000 4.348000 
Si  0.000000 2.174000 2.174000 
Si  2.174000 0.000000 2.174000 
Si  2.174000 2.174000 0.000000 
C 1.087000 1.087000 5.435000 
C 3.261000 3.261000 5.435000 
C 3.261000 1.087000 7.609000 
C 1.087000 3.261000 7.609000 
Si  4.348000 4.348000 8.696000 
Si  0.000000 2.174000 6.522000 
Si  2.174000 0.000000 6.522000 
Si  2.174000 2.174000 4.348000 
C 1.087000 5.435000 1.087000 
C 3.261000 7.609000 1.087000 
C 3.261000 5.435000 3.261000 
C 1.087000 7.609000 3.261000 
Si  4.348000 8.696000 4.348000 
Si  0.000000 6.522000 2.174000 
Si  2.174000 4.348000 2.174000 
Si  2.174000 6.522000 0.000000 
C 1.087000 5.435000 5.435000 
C 3.261000 7.609000 5.435000 
C 3.261000 5.435000 7.609000 
C 1.087000 7.609000 7.609000 
Si  4.348000 8.696000 8.696000 
Si  0.000000 6.522000 6.522000 
Si  2.174000 4.348000 6.522000 
Si  2.174000 6.522000 4.348000 
C 5.435000 1.087000 1.087000 
C 7.609000 3.261000 1.087000 
C 7.609000 1.087000 3.261000 
C 5.435000 3.261000 3.261000 
Si  8.696000 4.348000 4.348000 
Si  4.348000 2.174000 2.174000 
Si  6.522000 0.000000 2.174000 
Si  6.522000 2.174000 0.000000 
C 5.435000 1.087000 5.435000 
C 7.609000 3.261000 5.435000 
C 7.609000 1.087000 7.609000 
C 5.435000 3.261000 7.609000 
Si  8.696000 4.348000 8.696000 
Si  4.348000 2.174000 6.522000 
Si  6.522000 0.000000 6.522000 
Si  6.522000 2.174000 4.348000 
C 5.435000 5.435000 1.087000 
C 7.609000 7.609000 1.087000 
C 7.609000 5.435000 3.261000 
C 5.435000 7.609000 3.261000 
Si  8.696000 8.696000 4.348000 
Si  4.348000 6.522000 2.174000 
Si  6.522000 4.348000 2.174000 
Si  6.522000 6.522000 0.000000 
C 5.435000 5.435000 5.435000 
C 7.609000 7.609000 5.435000 
C 7.609000 5.435000 7.609000 
C 5.435000 7.609000 7.609000 
Si  8.696000 8.696000 8.696000 
Si  4.348000 6.522000 6.522000 
Si  6.522000 4.348000 6.522000 
Si  6.522000 6.522000 4.348000 


-------------- next part --------------
<UPF version="2.0.1">
<PP_INFO>

This pseudopotential file has been produced using the code
ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann
The code is available through a link at URL www.mat-simresearch.com.
Documentation with the package provides a full discription of the
input data below.


While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication using these pseudopotentials.

<PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym  z   nc   nv     iexc    psfile
Si 14.00    3    2       4      upf
#
#   n    l    f        energy (Ha)
1    0    2.00
2    0    2.00
2    1    6.00
3    0    2.00
3    1    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
#   l,   rc,      ep,       ncon, nbas, qcut
0   1.60000  -0.39736    4    9   6.40000
1   1.71000  -0.14998    4    9   6.40000
2   1.90000   0.05000    4    9   6.40000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
4    5   1.60000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0    2   2.50000
1    2   2.50000
2    2   1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3   4.00000   1.30000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00   12.00    0.02
#
# OUTPUT GRID
# rlmax, drl
6.00    0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
#   n    l    f
</PP_INPUTFILE>
</PP_INFO>
<!--                               -->
<!-- END OF HUMAN READABLE SECTION -->
<!--                               -->
<PP_HEADER
generated="Generated using ONCVPSP code by D. R. Hamann"
author="anonymous"
date="171031"
comment=""
element="Si"
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
core_correction="T"
functional="PBE"
z_valence="    4.00"
total_psenergy="  -7.52024617228E+00"
rho_cutoff="   1.50900000000E+01"
l_max="2"
l_local="-1"
mesh_size="  1510"
number_of_wfc="2"
number_of_proj="6"/>
<PP_MESH>
<PP_R type="real"  size="1510" columns="8">
0.0000    0.0100    0.0200    0.0300    0.0400    0.0500    0.0600    0.0700
0.0800    0.0900    0.1000    0.1100    0.1200    0.1300    0.1400    0.1500
0.1600    0.1700    0.1800    0.1900    0.2000    0.2100    0.2200    0.2300
0.2400    0.2500    0.2600    0.2700    0.2800    0.2900    0.3000    0.3100
0.3200    0.3300    0.3400    0.3500    0.3600    0.3700    0.3800    0.3900
0.4000    0.4100    0.4200    0.4300    0.4400    0.4500    0.4600    0.4700
0.4800    0.4900    0.5000    0.5100    0.5200    0.5300    0.5400    0.5500
0.5600    0.5700    0.5800    0.5900    0.6000    0.6100    0.6200    0.6300
0.6400    0.6500    0.6600    0.6700    0.6800    0.6900    0.7000    0.7100
0.7200    0.7300    0.7400    0.7500    0.7600    0.7700    0.7800    0.7900
0.8000    0.8100    0.8200    0.8300    0.8400    0.8500    0.8600    0.8700
0.8800    0.8900    0.9000    0.9100    0.9200    0.9300    0.9400    0.9500
0.9600    0.9700    0.9800    0.9900    1.0000    1.0100    1.0200    1.0300
1.0400    1.0500    1.0600    1.0700    1.0800    1.0900    1.1000    1.1100
1.1200    1.1300    1.1400    1.1500    1.1600    1.1700    1.1800    1.1900
1.2000    1.2100    1.2200    1.2300    1.2400    1.2500    1.2600    1.2700
1.2800    1.2900    1.3000    1.3100    1.3200    1.3300    1.3400    1.3500
1.3600    1.3700    1.3800    1.3900    1.4000    1.4100    1.4200    1.4300
1.4400    1.4500    1.4600    1.4700    1.4800    1.4900    1.5000    1.5100
1.5200    1.5300    1.5400    1.5500    1.5600    1.5700    1.5800    1.5900
1.6000    1.6100    1.6200    1.6300    1.6400    1.6500    1.6600    1.6700
1.6800    1.6900    1.7000    1.7100    1.7200    1.7300    1.7400    1.7500
1.7600    1.7700    1.7800    1.7900    1.8000    1.8100    1.8200    1.8300
1.8400    1.8500    1.8600    1.8700    1.8800    1.8900    1.9000    1.9100
1.9200    1.9300    1.9400    1.9500    1.9600    1.9700    1.9800    1.9900
2.0000    2.0100    2.0200    2.0300    2.0400    2.0500    2.0600    2.0700
2.0800    2.0900    2.1000    2.1100    2.1200    2.1300    2.1400    2.1500
2.1600    2.1700    2.1800    2.1900    2.2000    2.2100    2.2200    2.2300
2.2400    2.2500    2.2600    2.2700    2.2800    2.2900    2.3000    2.3100
2.3200    2.3300    2.3400    2.3500    2.3600    2.3700    2.3800    2.3900
2.4000    2.4100    2.4200    2.4300    2.4400    2.4500    2.4600    2.4700
2.4800    2.4900    2.5000    2.5100    2.5200    2.5300    2.5400    2.5500
2.5600    2.5700    2.5800    2.5900    2.6000    2.6100    2.6200    2.6300
2.6400    2.6500    2.6600    2.6700    2.6800    2.6900    2.7000    2.7100
2.7200    2.7300    2.7400    2.7500    2.7600    2.7700    2.7800    2.7900
2.8000    2.8100    2.8200    2.8300    2.8400    2.8500    2.8600    2.8700
2.8800    2.8900    2.9000    2.9100    2.9200    2.9300    2.9400    2.9500
2.9600    2.9700    2.9800    2.9900    3.0000    3.0100    3.0200    3.0300
3.0400    3.0500    3.0600    3.0700    3.0800    3.0900    3.1000    3.1100
3.1200    3.1300    3.1400    3.1500    3.1600    3.1700    3.1800    3.1900
3.2000    3.2100    3.2200    3.2300    3.2400    3.2500    3.2600    3.2700
3.2800    3.2900    3.3000    3.3100    3.3200    3.3300    3.3400    3.3500
3.3600    3.3700    3.3800    3.3900    3.4000    3.4100    3.4200    3.4300
3.4400    3.4500    3.4600    3.4700    3.4800    3.4900    3.5000    3.5100
3.5200    3.5300    3.5400    3.5500    3.5600    3.5700    3.5800    3.5900
3.6000    3.6100    3.6200    3.6300    3.6400    3.6500    3.6600    3.6700
3.6800    3.6900    3.7000    3.7100    3.7200    3.7300    3.7400    3.7500
3.7600    3.7700    3.7800    3.7900    3.8000    3.8100    3.8200    3.8300
3.8400    3.8500    3.8600    3.8700    3.8800    3.8900    3.9000    3.9100
3.9200    3.9300    3.9400    3.9500    3.9600    3.9700    3.9800    3.9900
4.0000    4.0100    4.0200    4.0300    4.0400    4.0500    4.0600    4.0700
4.0800    4.0900    4.1000    4.1100    4.1200    4.1300    4.1400    4.1500
4.1600    4.1700    4.1800    4.1900    4.2000    4.2100    4.2200    4.2300
4.2400    4.2500    4.2600    4.2700    4.2800    4.2900    4.3000    4.3100
4.3200    4.3300    4.3400    4.3500    4.3600    4.3700    4.3800    4.3900
4.4000    4.4100    4.4200    4.4300    4.4400    4.4500    4.4600    4.4700
4.4800    4.4900    4.5000    4.5100    4.5200    4.5300    4.5400    4.5500
4.5600    4.5700    4.5800    4.5900    4.6000    4.6100    4.6200    4.6300
4.6400    4.6500    4.6600    4.6700    4.6800    4.6900    4.7000    4.7100
4.7200    4.7300    4.7400    4.7500    4.7600    4.7700    4.7800    4.7900
4.8000    4.8100    4.8200    4.8300    4.8400    4.8500    4.8600    4.8700
4.8800    4.8900    4.9000    4.9100    4.9200    4.9300    4.9400    4.9500
4.9600    4.9700    4.9800    4.9900    5.0000    5.0100    5.0200    5.0300
5.0400    5.0500    5.0600    5.0700    5.0800    5.0900    5.1000    5.1100
5.1200    5.1300    5.1400    5.1500    5.1600    5.1700    5.1800    5.1900
5.2000    5.2100    5.2200    5.2300    5.2400    5.2500    5.2600    5.2700
5.2800    5.2900    5.3000    5.3100    5.3200    5.3300    5.3400    5.3500
5.3600    5.3700    5.3800    5.3900    5.4000    5.4100    5.4200    5.4300
5.4400    5.4500    5.4600    5.4700    5.4800    5.4900    5.5000    5.5100
5.5200    5.5300    5.5400    5.5500    5.5600    5.5700    5.5800    5.5900
5.6000    5.6100    5.6200    5.6300    5.6400    5.6500    5.6600    5.6700
5.6800    5.6900    5.7000    5.7100    5.7200    5.7300    5.7400    5.7500
5.7600    5.7700    5.7800    5.7900    5.8000    5.8100    5.8200    5.8300
5.8400    5.8500    5.8600    5.8700    5.8800    5.8900    5.9000    5.9100
5.9200    5.9300    5.9400    5.9500    5.9600    5.9700    5.9800    5.9900
6.0000    6.0100    6.0200    6.0300    6.0400    6.0500    6.0600    6.0700
6.0800    6.0900    6.1000    6.1100    6.1200    6.1300    6.1400    6.1500
6.1600    6.1700    6.1800    6.1900    6.2000    6.2100    6.2200    6.2300
6.2400    6.2500    6.2600    6.2700    6.2800    6.2900    6.3000    6.3100
6.3200    6.3300    6.3400    6.3500    6.3600    6.3700    6.3800    6.3900
6.4000    6.4100    6.4200    6.4300    6.4400    6.4500    6.4600    6.4700
6.4800    6.4900    6.5000    6.5100    6.5200    6.5300    6.5400    6.5500
6.5600    6.5700    6.5800    6.5900    6.6000    6.6100    6.6200    6.6300
6.6400    6.6500    6.6600    6.6700    6.6800    6.6900    6.7000    6.7100
6.7200    6.7300    6.7400    6.7500    6.7600    6.7700    6.7800    6.7900
6.8000    6.8100    6.8200    6.8300    6.8400    6.8500    6.8600    6.8700
6.8800    6.8900    6.9000    6.9100    6.9200    6.9300    6.9400    6.9500
6.9600    6.9700    6.9800    6.9900    7.0000    7.0100    7.0200    7.0300
7.0400    7.0500    7.0600    7.0700    7.0800    7.0900    7.1000    7.1100
7.1200    7.1300    7.1400    7.1500    7.1600    7.1700    7.1800    7.1900
7.2000    7.2100    7.2200    7.2300    7.2400    7.2500    7.2600    7.2700
7.2800    7.2900    7.3000    7.3100    7.3200    7.3300    7.3400    7.3500
7.3600    7.3700    7.3800    7.3900    7.4000    7.4100    7.4200    7.4300
7.4400    7.4500    7.4600    7.4700    7.4800    7.4900    7.5000    7.5100
7.5200    7.5300    7.5400    7.5500    7.5600    7.5700    7.5800    7.5900
7.6000    7.6100    7.6200    7.6300    7.6400    7.6500    7.6600    7.6700
7.6800    7.6900    7.7000    7.7100    7.7200    7.7300    7.7400    7.7500
7.7600    7.7700    7.7800    7.7900    7.8000    7.8100    7.8200    7.8300
7.8400    7.8500    7.8600    7.8700    7.8800    7.8900    7.9000    7.9100
7.9200    7.9300    7.9400    7.9500    7.9600    7.9700    7.9800    7.9900
8.0000    8.0100    8.0200    8.0300    8.0400    8.0500    8.0600    8.0700
8.0800    8.0900    8.1000    8.1100    8.1200    8.1300    8.1400    8.1500
8.1600    8.1700    8.1800    8.1900    8.2000    8.2100    8.2200    8.2300
8.2400    8.2500    8.2600    8.2700    8.2800    8.2900    8.3000    8.3100
8.3200    8.3300    8.3400    8.3500    8.3600    8.3700    8.3800    8.3900
8.4000    8.4100    8.4200    8.4300    8.4400    8.4500    8.4600    8.4700
8.4800    8.4900    8.5000    8.5100    8.5200    8.5300    8.5400    8.5500
8.5600    8.5700    8.5800    8.5900    8.6000    8.6100    8.6200    8.6300
8.6400    8.6500    8.6600    8.6700    8.6800    8.6900    8.7000    8.7100
8.7200    8.7300    8.7400    8.7500    8.7600    8.7700    8.7800    8.7900
8.8000    8.8100    8.8200    8.8300    8.8400    8.8500    8.8600    8.8700
8.8800    8.8900    8.9000    8.9100    8.9200    8.9300    8.9400    8.9500
8.9600    8.9700    8.9800    8.9900    9.0000    9.0100    9.0200    9.0300
9.0400    9.0500    9.0600    9.0700    9.0800    9.0900    9.1000    9.1100
9.1200    9.1300    9.1400    9.1500    9.1600    9.1700    9.1800    9.1900
9.2000    9.2100    9.2200    9.2300    9.2400    9.2500    9.2600    9.2700
9.2800    9.2900    9.3000    9.3100    9.3200    9.3300    9.3400    9.3500
9.3600    9.3700    9.3800    9.3900    9.4000    9.4100    9.4200    9.4300
9.4400    9.4500    9.4600    9.4700    9.4800    9.4900    9.5000    9.5100
9.5200    9.5300    9.5400    9.5500    9.5600    9.5700    9.5800    9.5900
9.6000    9.6100    9.6200    9.6300    9.6400    9.6500    9.6600    9.6700
9.6800    9.6900    9.7000    9.7100    9.7200    9.7300    9.7400    9.7500
9.7600    9.7700    9.7800    9.7900    9.8000    9.8100    9.8200    9.8300
9.8400    9.8500    9.8600    9.8700    9.8800    9.8900    9.9000    9.9100
9.9200    9.9300    9.9400    9.9500    9.9600    9.9700    9.9800    9.9900
10.0000   10.0100   10.0200   10.0300   10.0400   10.0500   10.0600   10.0700
10.0800   10.0900   10.1000   10.1100   10.1200   10.1300   10.1400   10.1500
10.1600   10.1700   10.1800   10.1900   10.2000   10.2100   10.2200   10.2300
10.2400   10.2500   10.2600   10.2700   10.2800   10.2900   10.3000   10.3100
10.3200   10.3300   10.3400   10.3500   10.3600   10.3700   10.3800   10.3900
10.4000   10.4100   10.4200   10.4300   10.4400   10.4500   10.4600   10.4700
10.4800   10.4900   10.5000   10.5100   10.5200   10.5300   10.5400   10.5500
10.5600   10.5700   10.5800   10.5900   10.6000   10.6100   10.6200   10.6300
10.6400   10.6500   10.6600   10.6700   10.6800   10.6900   10.7000   10.7100
10.7200   10.7300   10.7400   10.7500   10.7600   10.7700   10.7800   10.7900
10.8000   10.8100   10.8200   10.8300   10.8400   10.8500   10.8600   10.8700
10.8800   10.8900   10.9000   10.9100   10.9200   10.9300   10.9400   10.9500
10.9600   10.9700   10.9800   10.9900   11.0000   11.0100   11.0200   11.0300
11.0400   11.0500   11.0600   11.0700   11.0800   11.0900   11.1000   11.1100
11.1200   11.1300   11.1400   11.1500   11.1600   11.1700   11.1800   11.1900
11.2000   11.2100   11.2200   11.2300   11.2400   11.2500   11.2600   11.2700
11.2800   11.2900   11.3000   11.3100   11.3200   11.3300   11.3400   11.3500
11.3600   11.3700   11.3800   11.3900   11.4000   11.4100   11.4200   11.4300
11.4400   11.4500   11.4600   11.4700   11.4800   11.4900   11.5000   11.5100
11.5200   11.5300   11.5400   11.5500   11.5600   11.5700   11.5800   11.5900
11.6000   11.6100   11.6200   11.6300   11.6400   11.6500   11.6600   11.6700
11.6800   11.6900   11.7000   11.7100   11.7200   11.7300   11.7400   11.7500
11.7600   11.7700   11.7800   11.7900   11.8000   11.8100   11.8200   11.8300
11.8400   11.8500   11.8600   11.8700   11.8800   11.8900   11.9000   11.9100
11.9200   11.9300   11.9400   11.9500   11.9600   11.9700   11.9800   11.9900
12.0000   12.0100   12.0200   12.0300   12.0400   12.0500   12.0600   12.0700
12.0800   12.0900   12.1000   12.1100   12.1200   12.1300   12.1400   12.1500
12.1600   12.1700   12.1800   12.1900   12.2000   12.2100   12.2200   12.2300
12.2400   12.2500   12.2600   12.2700   12.2800   12.2900   12.3000   12.3100
12.3200   12.3300   12.3400   12.3500   12.3600   12.3700   12.3800   12.3900
12.4000   12.4100   12.4200   12.4300   12.4400   12.4500   12.4600   12.4700
12.4800   12.4900   12.5000   12.5100   12.5200   12.5300   12.5400   12.5500
12.5600   12.5700   12.5800   12.5900   12.6000   12.6100   12.6200   12.6300
12.6400   12.6500   12.6600   12.6700   12.6800   12.6900   12.7000   12.7100
12.7200   12.7300   12.7400   12.7500   12.7600   12.7700   12.7800   12.7900
12.8000   12.8100   12.8200   12.8300   12.8400   12.8500   12.8600   12.8700
12.8800   12.8900   12.9000   12.9100   12.9200   12.9300   12.9400   12.9500
12.9600   12.9700   12.9800   12.9900   13.0000   13.0100   13.0200   13.0300
13.0400   13.0500   13.0600   13.0700   13.0800   13.0900   13.1000   13.1100
13.1200   13.1300   13.1400   13.1500   13.1600   13.1700   13.1800   13.1900
13.2000   13.2100   13.2200   13.2300   13.2400   13.2500   13.2600   13.2700
13.2800   13.2900   13.3000   13.3100   13.3200   13.3300   13.3400   13.3500
13.3600   13.3700   13.3800   13.3900   13.4000   13.4100   13.4200   13.4300
13.4400   13.4500   13.4600   13.4700   13.4800   13.4900   13.5000   13.5100
13.5200   13.5300   13.5400   13.5500   13.5600   13.5700   13.5800   13.5900
13.6000   13.6100   13.6200   13.6300   13.6400   13.6500   13.6600   13.6700
13.6800   13.6900   13.7000   13.7100   13.7200   13.7300   13.7400   13.7500
13.7600   13.7700   13.7800   13.7900   13.8000   13.8100   13.8200   13.8300
13.8400   13.8500   13.8600   13.8700   13.8800   13.8900   13.9000   13.9100
13.9200   13.9300   13.9400   13.9500   13.9600   13.9700   13.9800   13.9900
14.0000   14.0100   14.0200   14.0300   14.0400   14.0500   14.0600   14.0700
14.0800   14.0900   14.1000   14.1100   14.1200   14.1300   14.1400   14.1500
14.1600   14.1700   14.1800   14.1900   14.2000   14.2100   14.2200   14.2300
14.2400   14.2500   14.2600   14.2700   14.2800   14.2900   14.3000   14.3100
14.3200   14.3300   14.3400   14.3500   14.3600   14.3700   14.3800   14.3900
14.4000   14.4100   14.4200   14.4300   14.4400   14.4500   14.4600   14.4700
14.4800   14.4900   14.5000   14.5100   14.5200   14.5300   14.5400   14.5500
14.5600   14.5700   14.5800   14.5900   14.6000   14.6100   14.6200   14.6300
14.6400   14.6500   14.6600   14.6700   14.6800   14.6900   14.7000   14.7100
14.7200   14.7300   14.7400   14.7500   14.7600   14.7700   14.7800   14.7900
14.8000   14.8100   14.8200   14.8300   14.8400   14.8500   14.8600   14.8700
14.8800   14.8900   14.9000   14.9100   14.9200   14.9300   14.9400   14.9500
14.9600   14.9700   14.9800   14.9900   15.0000   15.0100   15.0200   15.0300
15.0400   15.0500   15.0600   15.0700   15.0800   15.0900
</PP_R>
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2.3713497149E-05    2.3453032635E-05    2.3195426270E-05    2.2940646744E-05
2.2688663087E-05    2.2439444649E-05    2.2192961145E-05    2.1949182619E-05
2.1708079434E-05    2.1469622277E-05    2.1233782154E-05    2.1000530390E-05
2.0769838623E-05    2.0541678799E-05    2.0316023172E-05    2.0092844299E-05
1.9872115038E-05    1.9653808541E-05    1.9437898256E-05    1.9224357920E-05
1.9013161557E-05    1.8804283452E-05    1.8597698218E-05    1.8393380723E-05
1.8191306111E-05    1.7991449796E-05    1.7793787460E-05    1.7598295053E-05
1.7404948788E-05    1.7213725137E-05    1.7024600828E-05    1.6837552847E-05
1.6652558428E-05    1.6469595057E-05    1.6288640465E-05    1.6109672625E-05
1.5932669752E-05    1.5757610280E-05    1.5584472921E-05    1.5413236598E-05
1.5243880464E-05    1.5076383901E-05    1.4910726517E-05    1.4746888143E-05
1.4584848830E-05    1.4424588848E-05    1.4266088682E-05    1.4109329031E-05
1.3954290806E-05    1.3800955125E-05    1.3649303314E-05    1.3499316903E-05
1.3350977625E-05    1.3204267392E-05    1.3059168354E-05    1.2915662837E-05
1.2773733362E-05    1.2633362639E-05    1.2494533568E-05    1.2357229238E-05
1.2221432920E-05    1.2087128071E-05    1.1954298327E-05    1.1822927504E-05
1.1692999597E-05    1.1564498772E-05    1.1437409372E-05    1.1311715910E-05
1.1187403070E-05    1.1064455687E-05    1.0942858788E-05    1.0822597559E-05
1.0703657342E-05    1.0586023643E-05    1.0469682123E-05    1.0354618603E-05
1.0240819057E-05    1.0128269615E-05    1.0016956557E-05    9.9068663142E-06
9.7979854655E-06    9.6903007379E-06    9.5837990033E-06    9.4784672775E-06
9.3742927185E-06    9.2712626205E-06    9.1693644141E-06    9.0685856871E-06
8.9689141518E-06    8.8703376550E-06    8.7728441765E-06    8.6764218282E-06
8.5810588520E-06    8.4867436186E-06    8.3934646265E-06    8.3012104997E-06
8.2099699873E-06    8.1197319616E-06    8.0304854166E-06    7.9422194673E-06
7.8549233477E-06    7.7685864100E-06    7.6831981139E-06    7.5987480473E-06
7.5152259147E-06    7.4326215278E-06    7.3509248103E-06    7.2701257960E-06
7.1902146282E-06    7.1111815580E-06    7.0330169438E-06    6.9557112493E-06
6.8792550428E-06    6.8036389963E-06    6.7288538837E-06    6.6548905802E-06
6.5817400612E-06    6.5093934007E-06    6.4378417710E-06    6.3670764310E-06
6.2970887521E-06    6.2278701974E-06    6.1594123201E-06    6.0917067663E-06
6.0247452735E-06    5.9585196702E-06    5.8930218740E-06    5.8282438914E-06
5.7641778167E-06    5.7008158307E-06    5.6381502000E-06    5.5761732761E-06
5.5148774942E-06    5.4542553726E-06    5.3942995118E-06    5.3350025932E-06
5.2763573707E-06    5.2183566899E-06    5.1609934745E-06    5.1042607224E-06
5.0481515081E-06    4.9926589821E-06    4.9377763701E-06    4.8834969722E-06
4.8298141618E-06    4.7767213853E-06    4.7242121606E-06    4.6722800770E-06
4.6209187942E-06    4.5701220411E-06    4.5198836158E-06    4.4701973843E-06
4.4210572798E-06    4.3724572979E-06    4.3243915026E-06    4.2768540310E-06
4.2298390788E-06    4.1833409050E-06    4.1373538320E-06    4.0918722442E-06
4.0468905879E-06    4.0024033702E-06    3.9584051583E-06    3.9148905795E-06
3.8718543196E-06    3.8292911229E-06    3.7871957914E-06    3.7455631842E-06
3.7043882167E-06    3.6636658602E-06    3.6233911411E-06    3.5835591319E-06
3.5441649757E-06    3.5052038620E-06    3.4666710321E-06    3.4285617799E-06
3.3908714507E-06    3.3535954411E-06    3.3167291982E-06    3.2802682189E-06
3.2442080497E-06    3.2085442859E-06    3.1732725714E-06    3.1383885974E-06
3.1038881030E-06    3.0697668737E-06    3.0360207414E-06    3.0026455836E-06
2.9696373214E-06    2.9369919182E-06    2.9047053923E-06    2.8727737996E-06
2.8411932393E-06    2.8099598536E-06    2.7790698269E-06    2.7485193855E-06
2.7183047971E-06    2.6884223706E-06    2.6588684552E-06    2.6296394403E-06
2.6007317549E-06    2.5721418672E-06    2.5438662842E-06    2.5159015513E-06
2.4882442518E-06    2.4608910065E-06
</PP_RHOATOM>
</UPF>
-------------- next part --------------
<UPF version="2.0.1">
<PP_INFO>

This pseudopotential file has been produced using the code
ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann
The code is available through a link at URL www.mat-simresearch.com.
Documentation with the package provides a full discription of the
input data below.


While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication using these pseudopotentials.

<PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym  z   nc   nv     iexc    psfile
C  6.00    1    2       4      upf
#
#   n    l    f        energy (Ha)
1    0    2.00
2    0    2.00
2    1    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
1
#
#   l,   rc,      ep,       ncon, nbas, qcut
0   1.20000  -0.50533    4    7   9.00000
1   1.25000  -0.19424    4    8   9.40000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
4    5   1.20000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0    2   2.00000
1    2   1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3   4.00000   1.55000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00   12.00    0.02
#
# OUTPUT GRID
# rlmax, drl
6.00    0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
#   n    l    f
</PP_INPUTFILE>
</PP_INFO>
<!--                               -->
<!-- END OF HUMAN READABLE SECTION -->
<!--                               -->
<PP_HEADER
generated="Generated using ONCVPSP code by D. R. Hamann"
author="anonymous"
date="171031"
comment=""
element="C "
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
core_correction="T"
functional="PBE"
z_valence="    4.00"
total_psenergy="  -1.07778773721E+01"
rho_cutoff="   1.24700000000E+01"
l_max="1"
l_local="-1"
mesh_size="  1248"
number_of_wfc="2"
number_of_proj="4"/>
<PP_MESH>
<PP_R type="real"  size="1248" columns="8">
0.0000    0.0100    0.0200    0.0300    0.0400    0.0500    0.0600    0.0700
0.0800    0.0900    0.1000    0.1100    0.1200    0.1300    0.1400    0.1500
0.1600    0.1700    0.1800    0.1900    0.2000    0.2100    0.2200    0.2300
0.2400    0.2500    0.2600    0.2700    0.2800    0.2900    0.3000    0.3100
0.3200    0.3300    0.3400    0.3500    0.3600    0.3700    0.3800    0.3900
0.4000    0.4100    0.4200    0.4300    0.4400    0.4500    0.4600    0.4700
0.4800    0.4900    0.5000    0.5100    0.5200    0.5300    0.5400    0.5500
0.5600    0.5700    0.5800    0.5900    0.6000    0.6100    0.6200    0.6300
0.6400    0.6500    0.6600    0.6700    0.6800    0.6900    0.7000    0.7100
0.7200    0.7300    0.7400    0.7500    0.7600    0.7700    0.7800    0.7900
0.8000    0.8100    0.8200    0.8300    0.8400    0.8500    0.8600    0.8700
0.8800    0.8900    0.9000    0.9100    0.9200    0.9300    0.9400    0.9500
0.9600    0.9700    0.9800    0.9900    1.0000    1.0100    1.0200    1.0300
1.0400    1.0500    1.0600    1.0700    1.0800    1.0900    1.1000    1.1100
1.1200    1.1300    1.1400    1.1500    1.1600    1.1700    1.1800    1.1900
1.2000    1.2100    1.2200    1.2300    1.2400    1.2500    1.2600    1.2700
1.2800    1.2900    1.3000    1.3100    1.3200    1.3300    1.3400    1.3500
1.3600    1.3700    1.3800    1.3900    1.4000    1.4100    1.4200    1.4300
1.4400    1.4500    1.4600    1.4700    1.4800    1.4900    1.5000    1.5100
1.5200    1.5300    1.5400    1.5500    1.5600    1.5700    1.5800    1.5900
1.6000    1.6100    1.6200    1.6300    1.6400    1.6500    1.6600    1.6700
1.6800    1.6900    1.7000    1.7100    1.7200    1.7300    1.7400    1.7500
1.7600    1.7700    1.7800    1.7900    1.8000    1.8100    1.8200    1.8300
1.8400    1.8500    1.8600    1.8700    1.8800    1.8900    1.9000    1.9100
1.9200    1.9300    1.9400    1.9500    1.9600    1.9700    1.9800    1.9900
2.0000    2.0100    2.0200    2.0300    2.0400    2.0500    2.0600    2.0700
2.0800    2.0900    2.1000    2.1100    2.1200    2.1300    2.1400    2.1500
2.1600    2.1700    2.1800    2.1900    2.2000    2.2100    2.2200    2.2300
2.2400    2.2500    2.2600    2.2700    2.2800    2.2900    2.3000    2.3100
2.3200    2.3300    2.3400    2.3500    2.3600    2.3700    2.3800    2.3900
2.4000    2.4100    2.4200    2.4300    2.4400    2.4500    2.4600    2.4700
2.4800    2.4900    2.5000    2.5100    2.5200    2.5300    2.5400    2.5500
2.5600    2.5700    2.5800    2.5900    2.6000    2.6100    2.6200    2.6300
2.6400    2.6500    2.6600    2.6700    2.6800    2.6900    2.7000    2.7100
2.7200    2.7300    2.7400    2.7500    2.7600    2.7700    2.7800    2.7900
2.8000    2.8100    2.8200    2.8300    2.8400    2.8500    2.8600    2.8700
2.8800    2.8900    2.9000    2.9100    2.9200    2.9300    2.9400    2.9500
2.9600    2.9700    2.9800    2.9900    3.0000    3.0100    3.0200    3.0300
3.0400    3.0500    3.0600    3.0700    3.0800    3.0900    3.1000    3.1100
3.1200    3.1300    3.1400    3.1500    3.1600    3.1700    3.1800    3.1900
3.2000    3.2100    3.2200    3.2300    3.2400    3.2500    3.2600    3.2700
3.2800    3.2900    3.3000    3.3100    3.3200    3.3300    3.3400    3.3500
3.3600    3.3700    3.3800    3.3900    3.4000    3.4100    3.4200    3.4300
3.4400    3.4500    3.4600    3.4700    3.4800    3.4900    3.5000    3.5100
3.5200    3.5300    3.5400    3.5500    3.5600    3.5700    3.5800    3.5900
3.6000    3.6100    3.6200    3.6300    3.6400    3.6500    3.6600    3.6700
3.6800    3.6900    3.7000    3.7100    3.7200    3.7300    3.7400    3.7500
3.7600    3.7700    3.7800    3.7900    3.8000    3.8100    3.8200    3.8300
3.8400    3.8500    3.8600    3.8700    3.8800    3.8900    3.9000    3.9100
3.9200    3.9300    3.9400    3.9500    3.9600    3.9700    3.9800    3.9900
4.0000    4.0100    4.0200    4.0300    4.0400    4.0500    4.0600    4.0700
4.0800    4.0900    4.1000    4.1100    4.1200    4.1300    4.1400    4.1500
4.1600    4.1700    4.1800    4.1900    4.2000    4.2100    4.2200    4.2300
4.2400    4.2500    4.2600    4.2700    4.2800    4.2900    4.3000    4.3100
4.3200    4.3300    4.3400    4.3500    4.3600    4.3700    4.3800    4.3900
4.4000    4.4100    4.4200    4.4300    4.4400    4.4500    4.4600    4.4700
4.4800    4.4900    4.5000    4.5100    4.5200    4.5300    4.5400    4.5500
4.5600    4.5700    4.5800    4.5900    4.6000    4.6100    4.6200    4.6300
4.6400    4.6500    4.6600    4.6700    4.6800    4.6900    4.7000    4.7100
4.7200    4.7300    4.7400    4.7500    4.7600    4.7700    4.7800    4.7900
4.8000    4.8100    4.8200    4.8300    4.8400    4.8500    4.8600    4.8700
4.8800    4.8900    4.9000    4.9100    4.9200    4.9300    4.9400    4.9500
4.9600    4.9700    4.9800    4.9900    5.0000    5.0100    5.0200    5.0300
5.0400    5.0500    5.0600    5.0700    5.0800    5.0900    5.1000    5.1100
5.1200    5.1300    5.1400    5.1500    5.1600    5.1700    5.1800    5.1900
5.2000    5.2100    5.2200    5.2300    5.2400    5.2500    5.2600    5.2700
5.2800    5.2900    5.3000    5.3100    5.3200    5.3300    5.3400    5.3500
5.3600    5.3700    5.3800    5.3900    5.4000    5.4100    5.4200    5.4300
5.4400    5.4500    5.4600    5.4700    5.4800    5.4900    5.5000    5.5100
5.5200    5.5300    5.5400    5.5500    5.5600    5.5700    5.5800    5.5900
5.6000    5.6100    5.6200    5.6300    5.6400    5.6500    5.6600    5.6700
5.6800    5.6900    5.7000    5.7100    5.7200    5.7300    5.7400    5.7500
5.7600    5.7700    5.7800    5.7900    5.8000    5.8100    5.8200    5.8300
5.8400    5.8500    5.8600    5.8700    5.8800    5.8900    5.9000    5.9100
5.9200    5.9300    5.9400    5.9500    5.9600    5.9700    5.9800    5.9900
6.0000    6.0100    6.0200    6.0300    6.0400    6.0500    6.0600    6.0700
6.0800    6.0900    6.1000    6.1100    6.1200    6.1300    6.1400    6.1500
6.1600    6.1700    6.1800    6.1900    6.2000    6.2100    6.2200    6.2300
6.2400    6.2500    6.2600    6.2700    6.2800    6.2900    6.3000    6.3100
6.3200    6.3300    6.3400    6.3500    6.3600    6.3700    6.3800    6.3900
6.4000    6.4100    6.4200    6.4300    6.4400    6.4500    6.4600    6.4700
6.4800    6.4900    6.5000    6.5100    6.5200    6.5300    6.5400    6.5500
6.5600    6.5700    6.5800    6.5900    6.6000    6.6100    6.6200    6.6300
6.6400    6.6500    6.6600    6.6700    6.6800    6.6900    6.7000    6.7100
6.7200    6.7300    6.7400    6.7500    6.7600    6.7700    6.7800    6.7900
6.8000    6.8100    6.8200    6.8300    6.8400    6.8500    6.8600    6.8700
6.8800    6.8900    6.9000    6.9100    6.9200    6.9300    6.9400    6.9500
6.9600    6.9700    6.9800    6.9900    7.0000    7.0100    7.0200    7.0300
7.0400    7.0500    7.0600    7.0700    7.0800    7.0900    7.1000    7.1100
7.1200    7.1300    7.1400    7.1500    7.1600    7.1700    7.1800    7.1900
7.2000    7.2100    7.2200    7.2300    7.2400    7.2500    7.2600    7.2700
7.2800    7.2900    7.3000    7.3100    7.3200    7.3300    7.3400    7.3500
7.3600    7.3700    7.3800    7.3900    7.4000    7.4100    7.4200    7.4300
7.4400    7.4500    7.4600    7.4700    7.4800    7.4900    7.5000    7.5100
7.5200    7.5300    7.5400    7.5500    7.5600    7.5700    7.5800    7.5900
7.6000    7.6100    7.6200    7.6300    7.6400    7.6500    7.6600    7.6700
7.6800    7.6900    7.7000    7.7100    7.7200    7.7300    7.7400    7.7500
7.7600    7.7700    7.7800    7.7900    7.8000    7.8100    7.8200    7.8300
7.8400    7.8500    7.8600    7.8700    7.8800    7.8900    7.9000    7.9100
7.9200    7.9300    7.9400    7.9500    7.9600    7.9700    7.9800    7.9900
8.0000    8.0100    8.0200    8.0300    8.0400    8.0500    8.0600    8.0700
8.0800    8.0900    8.1000    8.1100    8.1200    8.1300    8.1400    8.1500
8.1600    8.1700    8.1800    8.1900    8.2000    8.2100    8.2200    8.2300
8.2400    8.2500    8.2600    8.2700    8.2800    8.2900    8.3000    8.3100
8.3200    8.3300    8.3400    8.3500    8.3600    8.3700    8.3800    8.3900
8.4000    8.4100    8.4200    8.4300    8.4400    8.4500    8.4600    8.4700
8.4800    8.4900    8.5000    8.5100    8.5200    8.5300    8.5400    8.5500
8.5600    8.5700    8.5800    8.5900    8.6000    8.6100    8.6200    8.6300
8.6400    8.6500    8.6600    8.6700    8.6800    8.6900    8.7000    8.7100
8.7200    8.7300    8.7400    8.7500    8.7600    8.7700    8.7800    8.7900
8.8000    8.8100    8.8200    8.8300    8.8400    8.8500    8.8600    8.8700
8.8800    8.8900    8.9000    8.9100    8.9200    8.9300    8.9400    8.9500
8.9600    8.9700    8.9800    8.9900    9.0000    9.0100    9.0200    9.0300
9.0400    9.0500    9.0600    9.0700    9.0800    9.0900    9.1000    9.1100
9.1200    9.1300    9.1400    9.1500    9.1600    9.1700    9.1800    9.1900
9.2000    9.2100    9.2200    9.2300    9.2400    9.2500    9.2600    9.2700
9.2800    9.2900    9.3000    9.3100    9.3200    9.3300    9.3400    9.3500
9.3600    9.3700    9.3800    9.3900    9.4000    9.4100    9.4200    9.4300
9.4400    9.4500    9.4600    9.4700    9.4800    9.4900    9.5000    9.5100
9.5200    9.5300    9.5400    9.5500    9.5600    9.5700    9.5800    9.5900
9.6000    9.6100    9.6200    9.6300    9.6400    9.6500    9.6600    9.6700
9.6800    9.6900    9.7000    9.7100    9.7200    9.7300    9.7400    9.7500
9.7600    9.7700    9.7800    9.7900    9.8000    9.8100    9.8200    9.8300
9.8400    9.8500    9.8600    9.8700    9.8800    9.8900    9.9000    9.9100
9.9200    9.9300    9.9400    9.9500    9.9600    9.9700    9.9800    9.9900
10.0000   10.0100   10.0200   10.0300   10.0400   10.0500   10.0600   10.0700
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10.2400   10.2500   10.2600   10.2700   10.2800   10.2900   10.3000   10.3100
10.3200   10.3300   10.3400   10.3500   10.3600   10.3700   10.3800   10.3900
10.4000   10.4100   10.4200   10.4300   10.4400   10.4500   10.4600   10.4700
10.4800   10.4900   10.5000   10.5100   10.5200   10.5300   10.5400   10.5500
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12.3200   12.3300   12.3400   12.3500   12.3600   12.3700   12.3800   12.3900
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</PP_RHOATOM>
</UPF>


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