Chimie Théorique » Opt'n Path

link ./doc/Mini_help.pdf

Bulk de Pt fcc

    PREC  =   NORMAL  # precision generale

    GGA   =   PE      # choix de la fonctionnelle GGA=Perdew-Burke-Ernzerhof

    LREAL =   Auto    # on verra

    NELM  =   200     # nb max de cyles de minimisation elec au cours du SCF

    EDIFF =   1e-4    # critere d'arret SCF sur l'energie elec totale

    ALGO  =   FAST    # algo de minimisation elec=RMM-DIIS

    IMAGES = 16        # nb images dans le NEB

    SPRING = -5        # constante de force (inutile pour PATH)

    LCLIMB = .FALSE.   # on n'optimize pas le TS en meme temps que le NEB

    NSW   =   0      # nb max d'iteration d'opt geometrique

    IBRION =  2       # algo d'opt geom = CG

    EDIFFG =  -0.01   # critere d'arret sur les forces en eV/Ang

    POTIM  =  0.5     # pas d'optim geom

    ISMEAR =  2       # occup elec methode de Methfessel-Paxton

    SIGMA  =  0.2     # largeur a mi-hauteur des gaussiennes

    LWAVE = .FALSE.

#PBS -S /bin/sh

#PBS -N VaspPara

#PBS -l nodes=8:Other

#PBS -q Para8

#PBS -o Test_Vasp_Para.batch-log

#PBS -j oe

#PBS -M Paul.Fleurat-Lessard@ens-lyon.fr

#PBS -m aeb

#!/bin/bash

home_dir=$PBS_O_WORKDIR

work_dir=$PBS_O_WORKDIR

numb=3x3_run1

######################################

#

# you might have to change the following variables

#

######################################

#

# Name of the Path Input file

#

Job=Test_Vasp_Para

#

#

# Where is Path.exe ??

#

PathExe=~/Programs/Carte/src/Path.exe

#

# Where is VASP ?

#

export VASP=/home/dloffred/VASP_SOURCES/Intel_P4/VASP46_CINEB

#

# Whre is mpirun ?

#

export MPIRUN=/usr/local/mpich-intel-090404/bin/mpirun

#

# Some libraries... 

#

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/fc/9.1.037/lib/:/opt/intel/cc/9.1.045/lib:/usr/lib:/opt/intel/mkl/8.1/lib/32

export PATH=/opt/intel/fc/9.1.037/bin/:/opt/intel/cc/9.1.045/bin/:$PATH:$HOME/bin:/usr/local/mpich-intel9/bin

export LD_RUN_PATH=$LD_RUN_PATH:/opt/intel/fc/9.1.037/lib/:/opt/intel/cc/9.1.045/lib

export MANPATH=$MANPATH:/opt/intel/fc/9.1.037/man/:/opt/intel/cc/9.1.045/man

export LANG=C

#

#Usually nothing has to be changed after this line

#

#################################################

#################################

#

# We create the machinefile

#

# even if it is not really needed for SERIAL calculations

#

#################################

nodes=`cat $PBS_NODEFILE`

nnodes=`wc $PBS_NODEFILE | awk '{print $1}'` 

confile=$home_dir/ip.$PBS_JOBID.conf

touch $confile

j="init"

for i in $nodes

do

if [ $j != $i ]

then echo "$i:1" >> $confile

else

	echo "vous calculez sur des noeuds smp"

fi

j=$i

done

###############################

#

# We go to the Work Directory

#

###############################

cd $work_dir

#! we create the 00, 01... and 0x directorires

# First we get the number of images in the INCAR file:

NbIm=`grep -i IMAGES INCAR | awk -F"=" '{n=$2*1+1; print n}' `

n=0

while [ $n -le $NbIm ]

do

ndir=`echo $n | awk '{k="00" $1; l=length(k); l=l-1; print substr(k,l,2)}'`

mkdir -p $ndir

let n=n+1

done

# A small test to see if everything matches

NbImP=` sed 's/,/^M/g' ${Job}.path | grep -i ngeomf | awk -F"=" '{n=$2*1-1; print n}' `

if [ $NbImP -ne $NbIm ]; then

 echo "WARNING WARNING WARNING WARNING WARNING WARNING"

 echo "IMAGES in INCAR and NGeomF in " ${Job}.path

 echo "Do Not Match... problems might be expected..."

 echo "Check it !!!"

 echo "WARNING WARNING WARNING WARNING WARNING WARNING"

fi

#############################

#

#  We create the 'VaspExe' file that Path will use to run the

# actual VASP calculations of E and forces

#

#############################

echo "$MPIRUN -nolocal -machinefile $confile -np $nnodes $VASP > out_$numb" >  ./RunVasp

chmod u+x ./RunVasp

###############################

#

# We launch PATH

#

###############################

ln -fs ${PathExe} .

#############################

#

#  We create the 'VaspExe' file that Path will use to run the

# actual VASP calculations of E and forces

#

#############################

echo "$MPIRUN -nolocal -machinefile $confile -np $nnodes $VASP > out_$numb" >  ./RunVasp

chmod u+x ./RunVasp

###############################

#

# We launch PATH

#

###############################

ln -fs ${PathExe} .

./Path.exe ${Job}.path &> ${Job}.out

#!/bin/bash

#$ -S /bin/bash

#$ -N Vasp_PU3

#$ -cwd 

#$ -V

#$ -o Vasp_para.batch-log

#$ -j y

#$ -q r410lin24ibcourt

#$ -pe mpi32 32

echo "============================================================================================="

echo "=                                                                                           ="

echo "=                        Vasp Parallel with unique machine                                  ="

echo "=                                                                                           ="

echo "=                           `date`                                          ="

echo "=                                                                                           ="

echo "============================================================================================="

HOMEDIR=$SGE_O_WORKDIR

SCRATCHDIR=`echo $HOMEDIR | awk -F "/" '{$2="scratch"; for(j=2;j<=NF;j++) {printf("/%s",$j);} print ""} ' `

echo "SCRATCHDIR=$SCRATCHDIR"

#Iter is the index for storing files as POSCAR_runXX

Iter=1

echo $Iter > Path.iter

######################################

#

# you might have to change the following variables

#

######################################

#

# Name of the Path Input file

#

Job=Test_Vasp_Para

#

#

# Where is Path.exe ??

#

PathExe=~/Programs/Chemin/OpenPath/src/Path.exe

#

# Where is VASP ?

#

export VASPDIR=~/Programs/VASP

export VASPEXEC=VASP4635_R410_STD

#

# Whre is mpirun ?

#

export MPIDIR=/softs/openmpi-1.4.1-intel/

export MPIRUN=$MPIDIR/bin/mpirun

#

#

# Machine where the files are

#

RUNNINGMACHINE=r410comp1-pub

# Some libraries... 

#

#For intel 11.1.069

source /softs/intel/v11.1.069/bin/intel64/ifortvars_intel64.sh

export LD_LIBRARY_PATH=/softs/fftw/2.1.5/ps-gb/lib:$LD_LIBRARY_PATH:/usr/lib

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/softs/intel/v11.1.069/mkl/lib/em64t/:$MPIDIR/lib/:/softs/intel/v11.1.069/lib/intel64

export LANG=C

#

#Usually nothing has to be changed after this line

#

#################################################

#

# Machinefile

#

HOSTFILE=$TMPDIR/machines

#################################

#

#! we create the 00, 01... and 0x directorires

# First we get the number of images in the INCAR file:

NbIm=`grep -i IMAGES INCAR | awk -F"=" '{n=$2*1+1; print n}' `

#

#

#################################

#

# We go to the Work Directory

cd $HOMEDIR

# A small test to see if everything matches

NbImP=` sed 's/,/^M/g' ${Job}.path | grep -i ngeomf | awk -F"=" '{n=$2*1-1; print n}' `

if [ $NbImP -ne $NbIm ]; then

 echo "WARNING WARNING WARNING WARNING WARNING WARNING"

 echo "IMAGES in INCAR and NGeomF in " ${Job}.path

 echo "Do Not Match... problems might be expected..."

 echo "Check it !!!"

 echo "WARNING WARNING WARNING WARNING WARNING WARNING"

fi

if [ $NbIm -le 9 ]; then

 Pref="0"

else

 Pref=""

fi

cp $HOSTFILE  $HOMEDIR/tmp

cp $PE_HOSTFILE $HOMEDIR/local_PE_HOSTFILE

Master="`head -1 $HOSTFILE`"

echo $Master > $HOMEDIR/Master

FUniq=`which uniq`

Uniq=${FUniq:-"sort -u"}

$Uniq $HOSTFILE > $HOMEDIR/machines_unique

grep -v $Master $HOMEDIR/machines_unique > $HOMEDIR/machines_other

#### We create the directories and copy files to other machines

for server in `cat $HOMEDIR/machines_other`

do

#### We create the images directory on all nodes

  for n in `seq -w 0 $NbIm`

  do

    ndir=$Pref$n

    ssh $server mkdir -p ${SCRATCHDIR}/${ndir}

  done

#### we copy the Vasp executable to all nodes

   scp ${RUNNINGMACHINE}:${VASPDIR}/${VASPEXEC} $server:${SCRATCHDIR}/${VASPEXEC}

#### we copy the files to all nodes

   for FILE in INCAR KPOINTS POTCAR 

   do

     scp $RUNNINGMACHINE:$HOMEDIR/$FILE $server:${SCRATCHDIR}/.

   done

done

#### We create the directories and copy files on Master

for n in `seq -w 0 $NbIm`

do

  ndir=$Pref$n

  mkdir -p ${SCRATCHDIR}/${ndir}

  mkdir -p ${HOMEDIR}/${ndir}

done

#### we copy the Vasp executable to Scratch

cp ${VASPDIR}/${VASPEXEC} ${SCRATCHDIR}/${VASPEXEC}

#### we copy the files to SCRATCHDIR

for FILE in INCAR KPOINTS POTCAR

do

  cp $HOMEDIR/$FILE ${SCRATCHDIR}/.

done

# ###########################

#

#  We create the 'VaspExe' file that Path will use to run the

# actual VASP calculations of E and forces

#

#############################

# we test if we run on one machine (ie only Master or on many)

NOther=`wc -l  $HOMEDIR/machines_other | awk '{print $1}'`

if [ $NOther -ge 1 ]; then

cat << EOF > ./RunVasp

#!/bin/bash

#set -x

HOMEDIR=$HOMEDIR

SCRATCHDIR=$SCRATCHDIR

Pref=$Pref

#### We copy files to other machines

for server in \`cat \$HOMEDIR/machines_other\`

do

  for n in \`seq -w 0 $NbIm\`

  do

    ndir="$Pref\$n"

# we copy the POSCAR file

    scp \$HOMEDIR/\${ndir}/POSCAR \$server:\${SCRATCHDIR}/\${ndir}/.

  done

done

#### We copy files on Master

for n in \`seq -w 0 $NbIm\`

do

  ndir="$Pref\$n"

# we copy the POSCAR file

  cp \$HOMEDIR/\${ndir}/POSCAR \${SCRATCHDIR}/\${ndir}/.

done

cd \$SCRATCHDIR

$MPIRUN -v -prefix $MPIDIR -mca pls_rsh_agent "ssh" -mca btl openib,self -np $NSLOTS \${SCRATCHDIR}/${VASPEXEC} > \${SCRATCHDIR}/out

Iter=\`cat \$HOMEDIR/Path.iter\`

RUNNEW=run\${Iter}

#### We copy files from other machines

for server in \`cat \$HOMEDIR/machines_other\`

do

  for n in \`seq -w 0 $NbIm\`

  do

    ndir="$Pref\$n"

    for FILE in  OUTCAR POSCAR OSZICAR XDATCAR CONTCAR

    do

      scp \$server:\${SCRATCHDIR}/\$ndir/\$FILE \$HOMEDIR/\$ndir/\${FILE}_\${RUNNEW}

      cp \$HOMEDIR/\$ndir/\${FILE}_\${RUNNEW}  \$HOMEDIR/\$ndir/\${FILE}

    done

  done

done

#### We copy files on Master

for n in \`seq -w 0 $NbIm\`

do

  ndir=$Pref\$n

  for FILE in  OUTCAR POSCAR OSZICAR XDATCAR CONTCAR

  do

   cp \${SCRATCHDIR}/\$ndir/\$FILE \$HOMEDIR/\$ndir/\${FILE}_\${RUNNEW}

   cp \$HOMEDIR/\$ndir/\${FILE}_\${RUNNEW}  \$HOMEDIR/\$ndir/\${FILE}

  done

done

cp \${SCRATCHDIR}/out  \$HOMEDIR/out_\${RUNNEW}

let Iter=Iter+1

echo \$Iter > \$HOMEDIR/Path.iter

cd \$HOMEDIR

EOF

else

# We have only one node, so that everything is store on master

cat << EOF > ./RunVasp

#!/bin/bash

#set -x

HOMEDIR=$HOMEDIR

SCRATCHDIR=$SCRATCHDIR

Pref=$Pref

cd \$SCRATCHDIR

# We copy files from HOMEDIR to SCRATCHDIR

for n in \`seq -w 0 $NbIm\`

do

  ndir=$Pref\$n

  cp \$HOMEDIR/\$ndir/POSCAR \${SCRATCHDIR}/\$ndir/POSCAR

done

$MPIRUN -v -prefix $MPIDIR -mca pls_rsh_agent "ssh" -mca btl openib,self -np $NSLOTS \${SCRATCHDIR}/${VASPEXEC} > \${SCRATCHDIR}/out

Iter=\`cat \$HOMEDIR/Path.iter\`

RUNNEW=run\${Iter}

for n in \`seq -w 0 $NbIm\`

do

  ndir=$Pref\$n

  for FILE in  OUTCAR POSCAR OSZICAR XDATCAR CONTCAR

  do

   cp \${SCRATCHDIR}/\$ndir/\$FILE \$HOMEDIR/\$ndir/\${FILE}_\${RUNNEW}

   cp \${SCRATCHDIR}/\$ndir/\$FILE \$HOMEDIR/\$ndir/\${FILE}

  done

done

cp \${SCRATCHDIR}/out  \$HOMEDIR/out_\${RUNNEW}

let Iter=Iter+1

echo \$Iter > \$HOMEDIR/Path.iter

cd \$HOMEDIR

EOF

fi

chmod u+x ./RunVasp

###############################

#

# We launch PATH

#

###############################

ln -fs ${PathExe} .

./Path.exe ${Job}.path > ${Job}.out 2> ${Job}.err

#### We delete SCRATCHDIR on all machines

for server in `cat $HOMEDIR/machines_other`

do

 ssh $server rm -rf ${SCRATCHDIR}

done

rm -rf ${SCRATCHDIR}

 &path

  nat=23,  ! Number of atoms

  ngeomi=2,! Number of initial geometries

  ngeomf=10, !Number of geometries along the path

  OptReac=F, ! Do you want to optimize the reactants ?

  OptProd=F, ! Don't optimize the products

  EProd= -139.258087, ! As we don't optimize products, we can give their energy

  EReac= -139.578314,! Energy of the reactant, because it is not calculated

  PathOnly=F,  ! do NOT stop after generating the first path

  Fcart=T,  ! Some atoms  described in cartesian coordinates. See CartList.

  AtTypes="Pt" "C" "O" ,! Type of the atoms

  coord='mixed',  ! we use mixed coordinates

  maxcyc=10,! Launch 10 iterations

  IReparam=1,! re-distribution of points along the path every 1 iteration

  SMax=0.1, ! Max displacement will be 0.1 a.u.

  ISpline=5, ! Start using spline interpolation at iteration  

  prog='VaSP',! we use the VASP program to get energy and gradients

  RunMode='Para',  ! we use all processors at once ! Check the INCAR file

  progexe='./RunVasp ! we use the scrip RunVasp to actually launch VASP

/

 &cartlist list= 1 -20 /

Pt(111) 5c met. 6 c vides + (2x2) + CO+O

   1.00000000000000     

     5.6241399999999997    0.0000000000000000    0.0000000000000000

    -2.8120699999999998    4.8706481144402121    0.0000000000000000

     0.0000000000000000    0.0000000000000000   22.9993025279694656

  20   1   2

Selective dynamics

Direct

  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F

  0.5000000000000000  0.0000000000000000  0.0000000000000000   F   F   F

  0.0000000000000000  0.5000000000000000  0.0000000000000000   F   F   F

  0.5000000000000000  0.5000000000000000  0.0000000000000000   F   F   F

  0.1666666666666643  0.3333333333333357  0.1000000000000014   F   F   F

  0.6666666666666643  0.3333333333333357  0.1000000000000014   F   F   F

  0.1666666666666643  0.8333333333333357  0.1000000000000014   F   F   F

  0.6666666666666643  0.8333333333333357  0.1000000000000014   F   F   F

  0.3333353975168575  0.1666438715374017  0.1986002597140218   T   T   T

  0.8333403210548475  0.1666509691792946  0.1985951454848725   T   T   T

  0.8333409037841187  0.6666472796414442  0.1985964980703305   T   T   T

  0.3333238335130192  0.6666392268365445  0.1985886239182766   T   T   T

  0.9999617034511911  0.9998888282191930  0.2974795871350692   T   T   T

  0.4999473247002513  0.9998693862713626  0.2974682028687743   T   T   T

  0.9999863206811004  0.4999301882185511  0.2974642227650535   T   T   T

  0.4999658150793101  0.4999168754294835  0.2974680428614041   T   T   T

  0.1665405010219072  0.3330823961827170  0.3974964450182662   T   T   T

  0.6665975225309845  0.3330642960797304  0.3975177029878819   T   T   T

  0.1665996677662783  0.8330538544691352  0.3975167863229472   T   T   T

  0.6665572450291234  0.8331019445865336  0.3974969275775631   T   T   T

  0.5929747344527317  0.4140358994090573  0.5812350180389987   T   T   T

  0.6943114107032239  0.2794239342435746  0.5915072062646071   T   T   T

  0.4917024505660316  0.5487034897377517  0.5709635073040794   T   T   T

Pt(111) 5c met. 6 c vides + (2x2) + CO+O

   1.00000000000000     

     5.6241399999999997    0.0000000000000000    0.0000000000000000

    -2.8120699999999998    4.8706481144402121    0.0000000000000000

     0.0000000000000000    0.0000000000000000   22.9993025279694656

  20   1   2

Selective dynamics

Direct

  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F

  0.5000000000000000  0.0000000000000000  0.0000000000000000   F   F   F

  0.0000000000000000  0.5000000000000000  0.0000000000000000   F   F   F

  0.5000000000000000  0.5000000000000000  0.0000000000000000   F   F   F

  0.1666666666666643  0.3333333333333357  0.1000000000000014   F   F   F

  0.6666666666666643  0.3333333333333357  0.1000000000000014   F   F   F

  0.1666666666666643  0.8333333333333357  0.1000000000000014   F   F   F

  0.6666666666666643  0.8333333333333357  0.1000000000000014   F   F   F

  0.3312494678895713  0.1656247339447821  0.2000650221512907   T   T   T

  0.8343752660552178  0.1656247339447821  0.2000650221512907   T   T   T

  0.8343752660552178  0.6687505321104290  0.2000650221512907   T   T   T

  0.3333333333333357  0.6666666666666643  0.1989322786478102   T   T   T

  0.0000000000000000  0.0000000000000000  0.3049797611957177   T   T   T

  0.5012215770853086  0.0024431541706242  0.2988640527255405   T   T   T

  0.9975568458293755  0.4987784229146913  0.2988640527255405   T   T   T

  0.5012215770853086  0.4987784229146913  0.2988640527255405   T   T   T

  0.1636261803593769  0.3272523607187537  0.4016023552577619   T   T   T

  0.6666666666666643  0.3333333333333357  0.4039432223561479   T   T   T

  0.1636261803593769  0.8363738196406233  0.4016023552577619   T   T   T

  0.6727476392812467  0.8363738196406233  0.4016023552577619   T   T   T

  0.6666666666666643  0.3333333333333357  0.4851233567089529   T   T   T

  0.6666666666666643  0.3333333333333357  0.5353693274205206   T   T   T

  0.3333333333333286  0.6666666666666714  0.4552485250372680   T   T   T

#!/bin/bash

#$ -S /bin/bash

#$ -N Vasp_PHome

#$ -cwd 

#$ -V

#$ -o Vasp_para.batch-log

#$ -j y

#$ -q dl165adf

#$ -pe mpi8 8

#set -x

echo "============================================================================================="

echo "=                                                                                           ="

echo "=                        Vasp Parallel with unique machine                                  ="

echo "=                                                                                           ="

echo "=                           `date`                                          ="

echo "=                                                                                           ="

echo "============================================================================================="

HOMEDIR=$SGE_O_WORKDIR

echo "No SCRATCHDIR"

#Iter is the index for storing files as POSCAR_runXX

Iter=1

echo $Iter > Path.iter

######################################

#

# you might have to change the following variables

#

######################################

#

# Name of the Path Input file

#

Job=Test_Vasp_Para

#

#

# Where is Path.exe ??

#

PathExe=~/Programs/Chemin/OpenPath/src/Path.exe

#

# Where is VASP ?

#

export VASPDIR=~/Programs/VASP

export VASPEXEC=VASP4635_R410_STD

#

# Whre is mpirun ?

#

export MPIDIR=/softs/openmpi-1.4.1-intel/

export MPIRUN=$MPIDIR/bin/mpirun

#

#

# Machine where the files are

#

RUNNINGMACHINE=r410comp1-pub

# Some libraries... 

#

#For intel 11.1.069

source /softs/intel/v11.1.069/bin/intel64/ifortvars_intel64.sh

export LD_LIBRARY_PATH=/softs/fftw/2.1.5/ps-gb/lib:$LD_LIBRARY_PATH:/usr/lib

export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/softs/intel/v11.1.069/mkl/lib/em64t/:$MPIDIR/lib/:/softs/intel/v11.1.069/lib/intel64

export LANG=C

#

#Usually nothing has to be changed after this line

#

#################################################

#

# Machinefile

#

HOSTFILE=$TMPDIR/machines

#################################

#

#! we create the 00, 01... and 0x directorires

# First we get the number of images in the INCAR file:

NbIm=`grep -i IMAGES INCAR | awk -F"=" '{n=$2*1+1; print n}' `

#

#

#################################

#

# We go to the Work Directory

cd $HOMEDIR

# A small test to see if everything matches

NbImP=` sed 's/,/^M/g' ${Job}.path | grep -i ngeomf | awk -F"=" '{n=$2*1-1; print n}' `

if [ $NbImP -ne $NbIm ]; then

 echo "WARNING WARNING WARNING WARNING WARNING WARNING"

 echo "IMAGES in INCAR and NGeomF in " ${Job}.path

 echo "Do Not Match... problems might be expected..."

 echo "Check it !!!"

 echo "WARNING WARNING WARNING WARNING WARNING WARNING"

fi

if [ $NbIm -le 9 ]; then

 Pref="0"

else

 Pref=""

fi

#### We create the directories and copy files on Master

for n in `seq -w 0 $NbIm`

do

  ndir=$Pref$n

  mkdir -p ${HOMEDIR}/${ndir}

done

# ###########################

#

#  We create the 'VaspExe' file that Path will use to run the

# actual VASP calculations of E and forces

#

#############################

# We work in HOMEDIR. Nothing to copy to scratch 

cat << EOF > ./RunVasp

#!/bin/bash

#set -x

HOMEDIR=$HOMEDIR

SCRATCHDIR=$SCRATCHDIR

Pref=$Pref

cd $HOMEDIR

$MPIRUN -v -prefix $MPIDIR -mca pls_rsh_agent "ssh" -mca btl openib,self -np $NSLOTS ${VASPDIR}/${VASPEXEC} > \${HOMEDIR}/out

Iter=`cat \$HOMEDIR/Path.iter`

RUNNEW=run\${Iter}

for n in \`seq -w 0 $NbIm\`

do

  ndir=$Pref\$n

  for FILE in  OUTCAR POSCAR OSZICAR XDATCAR CONTCAR

  do

   cp \${HOMEDIR}/\$ndir/\$FILE \$HOMEDIR/\$ndir/\${FILE}_\${RUNNEW}

  done

done

cp \${HOMEDIR}/out  \$HOMEDIR/out_\${RUNNEW}

let Iter=Iter+1

echo \$Iter > \$HOMEDIR/Path.iter

EOF

chmod u+x ./RunVasp

###############################

#

# We launch PATH

#

###############################

ln -fs ${PathExe} .

./Path.exe ${Job}.path > ${Job}.out 2> ${Job}.err

grille de points k utilisee

0

Monkhorst

  3  3  1

  0  0  0

 PAW_PBE Pt 05Jan2001

 10.0000000000000000

 parameters from PSCTR are:

   VRHFIN =Pt: s1d9

   LEXCH  = PE

   EATOM  =   729.1171 eV,   53.5886 Ry

   TITEL  = PAW_PBE Pt 05Jan2001

   LULTRA =        F    use ultrasoft PP ?

   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no

   RPACOR =    2.330    partial core radius

   POMASS =  195.080; ZVAL   =   10.000    mass and valenz

   RCORE  =    2.500    outmost cutoff radius

   RWIGS  =    2.750; RWIGS  =    1.455    wigner-seitz radius (au A)

   ENMAX  =  230.283; ENMIN  =  172.712 eV

   RCLOC  =    1.896    cutoff for local pot

   LCOR   =        T    correct aug charges

   LPAW   =        T    paw PP

   EAUG   =  358.966

   DEXC   =    -.039

   RMAX   =    3.038    core radius for proj-oper

   RAUG   =    1.300    factor for augmentation sphere

   RDEP   =    2.590    radius for radial grids

   QCUT   =   -4.114; QGAM   =    8.228    optimization parameters

   Description

     l     E      TYP  RCUT    TYP  RCUT

     2   .000     23  2.500

     2   .000     23  2.500

     0   .000     23  2.500

     0   .000     23  2.500

     1  -.200     23  2.500

     1  1.500     23  2.500

     3   .000      7   .000

   Error from kinetic energy argument (eV)

   NDATA  =      100

   STEP   =   20.000   1.050

  199.      196.      194.      190.      188.      184.      180.      178.

  173.      168.      166.      161.      155.      150.      144.      138.

  133.      127.      121.      112.      107.      101.      92.5      87.0

  81.6      73.8      66.3      61.6      54.8      48.4      42.5      37.1

  32.1      27.6      23.5      19.9      15.7      13.0      9.97      8.06

  5.97      4.33      3.06      2.11      1.41      .913      .573      .307

  .183      .101      .659E-01  .561E-01  .534E-01  .532E-01  .504E-01  .450E-01

  .376E-01  .279E-01  .191E-01  .124E-01  .819E-02  .607E-02  .532E-02  .519E-02

  .511E-02  .469E-02  .391E-02  .296E-02  .199E-02  .141E-02  .110E-02  .102E-02

  .101E-02  .948E-03  .781E-03  .594E-03  .418E-03  .321E-03  .292E-03  .288E-03

  .263E-03  .211E-03  .155E-03  .116E-03  .105E-03  .103E-03  .922E-04  .706E-04

  .522E-04  .450E-04  .438E-04  .398E-04  .302E-04  .233E-04  .212E-04  .204E-04

  .167E-04  .128E-04  .112E-04  .108E-04

END of PSCTR-controll parameters

 local part

 75.5890395431569289

   .14549528E+03   .14546936E+03   .14539157E+03   .14526204E+03   .14508094E+03

   .14484850E+03   .14456503E+03   .14423087E+03   .14384644E+03   .14341220E+03

   .14292868E+03   .14239643E+03   .14181606E+03   .14118822E+03   .14051359E+03

   .13979291E+03   .13902696E+03   .13821655E+03   .13736254E+03   .13646583E+03

   .13552738E+03   .13454817E+03   .13352924E+03   .13247168E+03   .13137660E+03

   .13024517E+03   .12907858E+03   .12787807E+03   .12664491E+03   .12538039E+03

   .12408584E+03   .12276259E+03   .12141201E+03   .12003550E+03   .11863444E+03

   .11721025E+03   .11576435E+03   .11429819E+03   .11281319E+03   .11131082E+03

   .10979253E+03   .10825976E+03   .10671398E+03   .10515663E+03   .10358917E+03

   .10201304E+03   .10042966E+03   .98840448E+02   .97246816E+02   .95650144E+02

   .94051797E+02   .92453121E+02   .90855435E+02   .89260033E+02   .87668184E+02

   .86081128E+02   .84500071E+02   .82926193E+02   .81360637E+02   .79804514E+02

   .78258898E+02   .76724826E+02   .75203297E+02   .73695271E+02   .72201667E+02

   .70723363E+02   .69261194E+02   .67815953E+02   .66388388E+02   .64979206E+02

   .63589068E+02   .62218591E+02   .60868349E+02   .59538871E+02   .58230644E+02

   .56944111E+02   .55679672E+02   .54437683E+02   .53218462E+02   .52022280E+02

   .50849372E+02   .49699929E+02   .48574104E+02   .47472012E+02   .46393728E+02

   .45339293E+02   .44308709E+02   .43301946E+02   .42318940E+02   .41359594E+02

   .40423783E+02   .39511351E+02   .38622113E+02   .37755860E+02   .36912355E+02

   .36091339E+02   .35292531E+02   .34515628E+02   .33760306E+02   .33026224E+02

   .32313023E+02   .31620330E+02   .30947756E+02   .30294899E+02   .29661347E+02

   .29046676E+02   .28450455E+02   .27872244E+02   .27311598E+02   .26768066E+02

   .26241195E+02   .25730527E+02   .25235603E+02   .24755966E+02   .24291156E+02

   .23840716E+02   .23404190E+02   .22981127E+02   .22571078E+02   .22173600E+02

   .21788254E+02   .21414610E+02   .21052241E+02   .20700730E+02   .20359669E+02

   .20028655E+02   .19707298E+02   .19395215E+02   .19092034E+02   .18797392E+02

   .18510937E+02   .18232328E+02   .17961234E+02   .17697334E+02   .17440321E+02

   .17189895E+02   .16945770E+02   .16707671E+02   .16475331E+02   .16248498E+02

   .16026928E+02   .15810391E+02   .15598665E+02   .15391540E+02   .15188816E+02

   .14990304E+02   .14795823E+02   .14605205E+02   .14418288E+02   .14234922E+02

   .14054963E+02   .13878279E+02   .13704742E+02   .13534236E+02   .13366650E+02

   .13201882E+02   .13039836E+02   .12880423E+02   .12723561E+02   .12569172E+02

   .12417188E+02   .12267541E+02   .12120174E+02   .11975029E+02   .11832056E+02

   .11691209E+02   .11552444E+02   .11415722E+02   .11281007E+02   .11148265E+02

   .11017465E+02   .10888579E+02   .10761582E+02   .10636448E+02   .10513155E+02

   .10391684E+02   .10272013E+02   .10154126E+02   .10038005E+02   .99236328E+01

   .98109941E+01   .97000734E+01   .95908554E+01   .94833251E+01   .93774675E+01

   .92732675E+01   .91707098E+01   .90697790E+01   .89704594E+01   .88727347E+01

   .87765885E+01   .86820040E+01   .85889638E+01   .84974501E+01   .84074446E+01

   .83189284E+01   .82318822E+01   .81462859E+01   .80621191E+01   .79793607E+01

   .78979889E+01   .78179815E+01   .77393159E+01   .76619687E+01   .75859164E+01

   .75111349E+01   .74375999E+01   .73652869E+01   .72941709E+01   .72242270E+01

   .71554301E+01   .70877549E+01   .70211762E+01   .69556686E+01   .68912069E+01

   .68277659E+01   .67653203E+01   .67038453E+01   .66433160E+01   .65837077E+01

   .65249962E+01   .64671573E+01   .64101676E+01   .63540039E+01   .62986433E+01

   .62440637E+01   .61902433E+01   .61371611E+01   .60847964E+01   .60331292E+01

   .59821402E+01   .59318105E+01   .58821218E+01   .58330566E+01   .57845978E+01

   .57367291E+01   .56894347E+01   .56426993E+01   .55965087E+01   .55508488E+01

   .55057067E+01   .54610697E+01   .54169261E+01   .53732646E+01   .53300746E+01

   .52873462E+01   .52450700E+01   .52032371E+01   .51618391E+01   .51208684E+01

   .50803175E+01   .50401795E+01   .50004481E+01   .49611171E+01   .49221812E+01

   .48836349E+01   .48454737E+01   .48076930E+01   .47702889E+01   .47332576E+01

   .46965957E+01   .46603001E+01   .46243681E+01   .45887969E+01   .45535842E+01

   .45187277E+01   .44842252E+01   .44500750E+01   .44162750E+01   .43828235E+01

   .43497189E+01   .43169595E+01   .42845439E+01   .42524705E+01   .42207381E+01

   .41893451E+01   .41582903E+01   .41275724E+01   .40971900E+01   .40671417E+01

   .40374261E+01   .40080418E+01   .39789871E+01   .39502605E+01   .39218602E+01

   .38937842E+01   .38660308E+01   .38385977E+01   .38114828E+01   .37846837E+01

   .37581982E+01   .37320237E+01   .37061576E+01   .36805971E+01   .36553394E+01

   .36303815E+01   .36057203E+01   .35813525E+01   .35572746E+01   .35334831E+01

   .35099742E+01   .34867440E+01   .34637885E+01   .34411034E+01   .34186844E+01

   .33965271E+01   .33746269E+01   .33529792E+01   .33315791E+01   .33104218E+01

   .32895024E+01   .32688159E+01   .32483572E+01   .32281211E+01   .32081025E+01

   .31882961E+01   .31686964E+01   .31492982E+01   .31300960E+01   .31110845E+01

   .30922582E+01   .30736118E+01   .30551400E+01   .30368374E+01   .30186990E+01

   .30007196E+01   .29828943E+01   .29652183E+01   .29476868E+01   .29302953E+01

   .29130394E+01   .28959148E+01   .28789175E+01   .28620434E+01   .28452889E+01

   .28286504E+01   .28121246E+01   .27957084E+01   .27793989E+01   .27631937E+01

   .27470902E+01   .27310865E+01   .27151808E+01   .26993714E+01   .26836573E+01

   .26680372E+01   .26525106E+01   .26370769E+01   .26217359E+01   .26064874E+01

   .25913318E+01   .25762694E+01   .25613009E+01   .25464270E+01   .25316488E+01

   .25169674E+01   .25023843E+01   .24879009E+01   .24735189E+01   .24592402E+01

   .24450665E+01   .24310000E+01   .24170426E+01   .24031964E+01   .23894635E+01

   .23758460E+01   .23623459E+01   .23489652E+01   .23357058E+01   .23225696E+01

   .23095582E+01   .22966733E+01   .22839163E+01   .22712885E+01   .22587911E+01

   .22464252E+01   .22341914E+01   .22220904E+01   .22101226E+01   .21982882E+01

   .21865870E+01   .21750186E+01   .21635825E+01   .21522778E+01   .21411034E+01

   .21300578E+01   .21191394E+01   .21083463E+01   .20976763E+01   .20871272E+01

   .20766962E+01   .20663806E+01   .20561775E+01   .20460836E+01   .20360957E+01

   .20262102E+01   .20164236E+01   .20067320E+01   .19971317E+01   .19876187E+01

   .19781889E+01   .19688384E+01   .19595629E+01   .19503585E+01   .19412210E+01

   .19321465E+01   .19231311E+01   .19141709E+01   .19052622E+01   .18964015E+01

   .18875853E+01   .18788106E+01   .18700742E+01   .18613732E+01   .18527052E+01

   .18440676E+01   .18354584E+01   .18268755E+01   .18183174E+01   .18097827E+01

   .18012701E+01   .17927789E+01   .17843085E+01   .17758586E+01   .17674292E+01

   .17590206E+01   .17506333E+01   .17422681E+01   .17339260E+01   .17256084E+01

   .17173167E+01   .17090526E+01   .17008180E+01   .16926148E+01   .16844453E+01

   .16763117E+01   .16682165E+01   .16601622E+01   .16521512E+01   .16441863E+01

   .16362702E+01   .16284054E+01   .16205946E+01   .16128405E+01   .16051457E+01

   .15975126E+01   .15899437E+01   .15824411E+01   .15750071E+01   .15676434E+01

   .15603520E+01   .15531344E+01   .15459919E+01   .15389258E+01   .15319369E+01

   .15250260E+01   .15181934E+01   .15114396E+01   .15047645E+01   .14981678E+01

   .14916491E+01   .14852076E+01   .14788425E+01   .14725525E+01   .14663361E+01

   .14601918E+01   .14541177E+01   .14481116E+01   .14421715E+01   .14362947E+01

   .14304789E+01   .14247212E+01   .14190189E+01   .14133691E+01   .14077688E+01

   .14022150E+01   .13967047E+01   .13912347E+01   .13858022E+01   .13804039E+01

   .13750370E+01   .13696984E+01   .13643854E+01   .13590951E+01   .13538249E+01

   .13485723E+01   .13433348E+01   .13381103E+01   .13328967E+01   .13276922E+01

   .13224950E+01   .13173038E+01   .13121174E+01   .13069346E+01   .13017548E+01

   .12965774E+01   .12914020E+01   .12862285E+01   .12810570E+01   .12758877E+01

   .12707212E+01   .12655581E+01   .12603993E+01   .12552459E+01   .12500990E+01

   .12449600E+01   .12398304E+01   .12347120E+01   .12296064E+01   .12245156E+01

   .12194415E+01   .12143862E+01   .12093516E+01   .12043399E+01   .11993532E+01

   .11943936E+01   .11894630E+01   .11845636E+01   .11796972E+01   .11748657E+01

   .11700710E+01   .11653146E+01   .11605981E+01   .11559231E+01   .11512907E+01

   .11467023E+01   .11421588E+01   .11376611E+01   .11332099E+01   .11288057E+01

   .11244489E+01   .11201395E+01   .11158776E+01   .11116630E+01   .11074953E+01

   .11033739E+01   .10992981E+01   .10952669E+01   .10912794E+01   .10873344E+01

   .10834306E+01   .10795666E+01   .10757407E+01   .10719515E+01   .10681972E+01

   .10644759E+01   .10607859E+01   .10571252E+01   .10534920E+01   .10498842E+01

   .10462998E+01   .10427369E+01   .10391936E+01   .10356679E+01   .10321580E+01

   .10286621E+01   .10251785E+01   .10217056E+01   .10182418E+01   .10147857E+01

   .10113361E+01   .10078917E+01   .10044516E+01   .10010148E+01   .99758056E+00

   .99414815E+00   .99071710E+00   .98728703E+00   .98385770E+00   .98042901E+00

   .97700100E+00   .97357386E+00   .97014788E+00   .96672353E+00   .96330134E+00

   .95988202E+00   .95646633E+00   .95305516E+00   .94964947E+00   .94625029E+00

   .94285871E+00   .93947588E+00   .93610296E+00   .93274118E+00   .92939175E+00

   .92605589E+00   .92273484E+00   .91942980E+00   .91614198E+00   .91287255E+00

   .90962261E+00   .90639327E+00   .90318553E+00   .90000035E+00   .89683862E+00

   .89370111E+00   .89058854E+00   .88750150E+00   .88444051E+00   .88140594E+00

   .87839810E+00   .87541715E+00   .87246319E+00   .86953618E+00   .86663598E+00

   .86376237E+00   .86091504E+00   .85809356E+00   .85529745E+00   .85252612E+00

   .84977891E+00   .84705509E+00   .84435387E+00   .84167438E+00   .83901570E+00

   .83637687E+00   .83375689E+00   .83115471E+00   .82856930E+00   .82599957E+00

   .82344447E+00   .82090294E+00   .81837395E+00   .81585649E+00   .81334959E+00

   .81085230E+00   .80836375E+00   .80588310E+00   .80340956E+00   .80094242E+00

   .79848101E+00   .79602474E+00   .79357308E+00   .79112557E+00   .78868183E+00

   .78624156E+00   .78380453E+00   .78137059E+00   .77893968E+00   .77651182E+00

   .77408709E+00   .77166566E+00   .76924777E+00   .76683371E+00   .76442386E+00

   .76201861E+00   .75961843E+00   .75722381E+00   .75483529E+00   .75245342E+00

   .75007878E+00   .74771198E+00   .74535361E+00   .74300431E+00   .74066467E+00

   .73833533E+00   .73601688E+00   .73370991E+00   .73141500E+00   .72913269E+00

   .72686348E+00   .72460785E+00   .72236622E+00   .72013896E+00   .71792639E+00

   .71572877E+00   .71354632E+00   .71137917E+00   .70922741E+00   .70709108E+00

   .70497014E+00   .70286451E+00   .70077406E+00   .69869861E+00   .69663792E+00

   .69459171E+00   .69255965E+00   .69054138E+00   .68853647E+00   .68654448E+00

   .68456493E+00   .68259729E+00   .68064103E+00   .67869558E+00   .67676037E+00

   .67483481E+00   .67291831E+00   .67101030E+00   .66911020E+00   .66721745E+00

   .66533154E+00   .66345194E+00   .66157818E+00   .65970980E+00   .65784640E+00

   .65598759E+00   .65413301E+00   .65228238E+00   .65043542E+00   .64859191E+00

   .64675166E+00   .64491456E+00   .64308051E+00   .64124949E+00   .63942150E+00

   .63759661E+00   .63577493E+00   .63395663E+00   .63214191E+00   .63033101E+00

   .62852421E+00   .62672183E+00   .62492419E+00   .62313166E+00   .62134461E+00

   .61956345E+00   .61778855E+00   .61602035E+00   .61425924E+00   .61250564E+00

   .61075995E+00   .60902259E+00   .60729393E+00   .60557438E+00   .60386427E+00

   .60216397E+00   .60047378E+00   .59879398E+00   .59712482E+00   .59546651E+00

   .59381923E+00   .59218310E+00   .59055819E+00   .58894456E+00   .58734218E+00

   .58575101E+00   .58417097E+00   .58260191E+00   .58104367E+00   .57949604E+00

   .57795877E+00   .57643160E+00   .57491421E+00   .57340627E+00   .57190739E+00

   .57041720E+00   .56893526E+00   .56746113E+00   .56599436E+00   .56453446E+00

   .56308095E+00   .56163335E+00   .56019117E+00   .55875392E+00   .55732114E+00

   .55589237E+00   .55446717E+00   .55304513E+00   .55162586E+00   .55020899E+00

   .54879421E+00   .54738119E+00   .54596967E+00   .54455942E+00   .54315022E+00

   .54174192E+00   .54033438E+00   .53892751E+00   .53752127E+00   .53611565E+00

   .53471068E+00   .53330645E+00   .53190307E+00   .53050072E+00   .52909958E+00

   .52769991E+00   .52630196E+00   .52490605E+00   .52351250E+00   .52212165E+00

   .52073387E+00   .51934954E+00   .51796906E+00   .51659282E+00   .51522124E+00

   .51385471E+00   .51249366E+00   .51113849E+00   .50978960E+00   .50844740E+00

   .50711226E+00   .50578456E+00   .50446464E+00   .50315283E+00   .50184942E+00

   .50055468E+00   .49926885E+00   .49799211E+00   .49672463E+00   .49546652E+00

   .49421787E+00   .49297872E+00   .49174906E+00   .49052887E+00   .48931806E+00

   .48811655E+00   .48692417E+00   .48574077E+00   .48456612E+00   .48339999E+00

   .48224210E+00   .48109214E+00   .47994979E+00   .47881469E+00   .47768644E+00

   .47656465E+00   .47544890E+00   .47433874E+00   .47323373E+00   .47213343E+00

   .47103738E+00   .46994513E+00   .46885626E+00   .46777033E+00   .46668693E+00

   .46560565E+00   .46452611E+00   .46344796E+00   .46237084E+00   .46129445E+00

   .46021848E+00   .45914266E+00   .45806677E+00   .45699059E+00   .45591394E+00

   .45483669E+00   .45375873E+00   .45268000E+00   .45160048E+00   .45052017E+00

   .44943912E+00   .44835744E+00   .44727522E+00   .44619264E+00   .44510986E+00

   .44402711E+00   .44294463E+00   .44186266E+00   .44078149E+00   .43970143E+00

   .43862278E+00   .43754587E+00   .43647106E+00   .43539869E+00   .43432913E+00

   .43326275E+00   .43219992E+00   .43114102E+00   .43008640E+00   .42903644E+00

   .42799148E+00   .42695185E+00   .42591788E+00   .42488985E+00   .42386804E+00

   .42285270E+00   .42184404E+00   .42084225E+00   .41984752E+00   .41885996E+00

   .41787969E+00   .41690679E+00   .41594132E+00   .41498329E+00   .41403271E+00

   .41308952E+00   .41215366E+00   .41122504E+00   .41030352E+00   .40938895E+00

   .40848113E+00   .40757985E+00   .40668486E+00   .40579591E+00   .40491270E+00

   .40403494E+00   .40316231E+00   .40229448E+00   .40143112E+00   .40057189E+00

   .39971645E+00   .39886446E+00   .39801557E+00   .39716943E+00   .39632572E+00

   .39548409E+00   .39464423E+00   .39380582E+00   .39296856E+00   .39213215E+00

   .39129633E+00   .39046084E+00   .38962546E+00   .38878998E+00   .38795422E+00

   .38711802E+00   .38628126E+00   .38544385E+00   .38460571E+00   .38376681E+00

   .38292712E+00   .38208666E+00   .38124546E+00   .38040358E+00   .37956109E+00

   .37871810E+00   .37787474E+00   .37703114E+00   .37618747E+00   .37534392E+00

   .37450070E+00   .37365801E+00   .37281611E+00   .37197523E+00   .37113563E+00

   .37029759E+00   .36946138E+00   .36862727E+00   .36779554E+00   .36696645E+00

   .36614028E+00   .36531727E+00   .36449768E+00   .36368174E+00   .36286969E+00

   .36206173E+00   .36125808E+00   .36045891E+00   .35966440E+00   .35887471E+00

   .35808998E+00   .35731032E+00   .35653585E+00   .35576662E+00   .35500271E+00

   .35424414E+00   .35349091E+00   .35274302E+00   .35200041E+00   .35126303E+00

   .35053080E+00   .34980360E+00   .34908132E+00   .34836381E+00   .34765093E+00

   .34694251E+00   .34623836E+00   .34553830E+00   .34484213E+00   .34414963E+00

   .34346058E+00   .34277476E+00   .34209194E+00   .34141186E+00   .34073430E+00

   .34005901E+00   .33938574E+00   .33871427E+00   .33804435E+00   .33737577E+00

   .33670831E+00   .33604177E+00   .33537596E+00   .33471072E+00   .33404587E+00

   .33338128E+00   .33271682E+00   .33205238E+00   .33138786E+00   .33072317E+00

   .33005826E+00   .32939307E+00   .32872757E+00   .32806175E+00   .32739560E+00

   .32672915E+00   .32606245E+00   .32539553E+00   .32472849E+00   .32406141E+00

   .32339440E+00   .32272759E+00   .32206110E+00   .32139508E+00   .32072968E+00

   .32006506E+00   .31940139E+00   .31873883E+00   .31807755E+00   .31741773E+00

 gradient corrections used for XC

 5

 core charge-density (partial)

   .23304368E+01   .23293201E+01   .23259732E+01   .23204049E+01   .23126305E+01

   .23026710E+01   .22905531E+01   .22763094E+01   .22599782E+01   .22416029E+01

   .22212323E+01   .21989203E+01   .21747254E+01   .21487106E+01   .21209435E+01

   .20914951E+01   .20604407E+01   .20278585E+01   .19938299E+01   .19584392E+01

   .19217727E+01   .18839190E+01   .18449683E+01   .18050123E+01   .17641436E+01

   .17224552E+01   .16800409E+01   .16369943E+01   .15934084E+01   .15493760E+01

   .15049886E+01   .14603366E+01   .14155089E+01   .13705926E+01   .13256726E+01

   .12808318E+01   .12361503E+01   .11917056E+01   .11475724E+01   .11038223E+01

   .10605235E+01   .10177412E+01   .97553688E+00   .93396849E+00   .89309041E+00

   .85295331E+00   .81360412E+00   .77508601E+00   .73743836E+00   .70069679E+00

   .66489317E+00   .63005566E+00   .59620875E+00   .56337331E+00   .53156672E+00

   .50080286E+00   .47109230E+00   .44244234E+00   .41485716E+00   .38833792E+00

   .36288288E+00   .33848755E+00   .31514485E+00   .29284519E+00   .27157666E+00

   .25132520E+00   .23207467E+00   .21380708E+00   .19650272E+00   .18014027E+00

   .16469700E+00   .15014889E+00   .13647080E+00   .12363658E+00   .11161923E+00

   .10039103E+00   .89923683E-01   .80188417E-01   .71156134E-01   .62797511E-01

   .55083117E-01   .47983519E-01   .41469382E-01   .35511562E-01   .30081199E-01

   .25149796E-01   .20689298E-01   .16672160E-01   .13071413E-01   .98607243E-02

   .70144480E-02   .45076723E-02   .23162617E-02   .41689200E-03  -.12129190E-02

  -.25947862E-02  -.37494372E-02  -.46966967E-02  -.54554756E-02  -.60437648E-02

  -.64786326E-02  -.67762263E-02  -.69517776E-02  -.70196111E-02  -.69931560E-02

  -.68849611E-02  -.67067121E-02  -.64692513E-02  -.61826002E-02  -.58559828E-02

  -.54978523E-02  -.51159176E-02  -.47171723E-02  -.43079243E-02  -.38938266E-02

  -.34799081E-02  -.30706058E-02  -.26697966E-02  -.22808298E-02  -.19065589E-02

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  -.74923249E-04   .15156275E-03   .35460631E-03   .53443034E-03   .69145924E-03

   .82629443E-03   .93969097E-03   .10325354E-02   .11058249E-02   .11606473E-02

   .11981628E-02   .12195867E-02   .12261732E-02   .12192008E-02   .11999587E-02

   .11697344E-02   .11298025E-02   .10814146E-02   .10257904E-02   .96410991E-03

   .89750636E-03   .82706064E-03   .75379623E-03   .67867523E-03   .60259520E-03

   .52638683E-03   .45081228E-03   .37656432E-03   .30426603E-03   .23447116E-03

   .16766494E-03   .10426550E-03   .44625618E-04  -.10965055E-04  -.62277499E-04

  -.10914048E-03  -.15143748E-03  -.18910343E-03  -.22212121E-03  -.25051814E-03

  -.27436228E-03  -.29375870E-03  -.30884575E-03  -.31979136E-03  -.32678928E-03

  -.33005549E-03  -.32982466E-03  -.32634667E-03  -.31988337E-03  -.31070531E-03

  -.29908884E-03  -.28531317E-03  -.26965778E-03  -.25239992E-03  -.23381231E-03

  -.21416110E-03  -.19370396E-03  -.17268840E-03  -.15135032E-03  -.12991272E-03

  -.10858460E-03  -.87560067E-04  -.67017675E-04  -.47119842E-04  -.28012521E-04

  -.98249937E-05   .73301671E-05   .23357000E-04   .38175920E-04   .51723364E-04

   .63951324E-04   .74826772E-04   .84331012E-04   .92458932E-04   .99218206E-04

   .10462843E-03   .10872021E-03   .11153421E-03   .11312020E-03   .11353606E-03

   .11284676E-03   .11112339E-03   .10844216E-03   .10488343E-03   .10053078E-03

   .95470056E-04   .89788497E-04   .83573909E-04   .76913851E-04   .69894883E-04

   .62601872E-04   .55117348E-04   .47520913E-04   .39888714E-04   .32292973E-04

   .24801577E-04   .17477727E-04   .10379646E-04   .35603507E-05  -.29325299E-05

  -.90568714E-05  -.14776122E-04  -.20059320E-04  -.24881058E-04  -.29221412E-04

  -.33065816E-04  -.36404904E-04  -.39234321E-04  -.41554491E-04  -.43370362E-04

  -.44691131E-04  -.45529938E-04  -.45903551E-04  -.45832027E-04  -.45338375E-04

  -.44448200E-04  -.43189350E-04  -.41591557E-04  -.39686087E-04  -.37505390E-04

  -.35082753E-04  -.32451976E-04  -.29647049E-04  -.26701844E-04  -.23649833E-04

  -.20523810E-04  -.17355641E-04  -.14176032E-04  -.11014321E-04  -.78982827E-05

  -.48539668E-05  -.19055520E-05   .92477448E-06   .36169158E-05   .61529415E-05

   .85171410E-05   .10696057E-04   .12678496E-04   .14455523E-04   .16020431E-04

   .17368700E-04   .18497933E-04   .19407782E-04   .20099856E-04   .20577621E-04

   .20846281E-04   .20912660E-04   .20785065E-04   .20473154E-04   .19987785E-04

   .19340871E-04   .18545235E-04   .17614450E-04   .16562694E-04   .15404599E-04

   .14155106E-04   .12829317E-04   .11442362E-04   .10009266E-04   .85448185E-05

   .70634612E-05   .55791739E-05   .41053735E-05   .26548220E-05   .12395425E-05

  -.12925334E-06  -.14412292E-05  -.26869768E-05  -.38580596E-05  -.49470451E-05

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  -.23565597E-05  -.16076047E-05  -.87173441E-06  -.15500346E-06   .53692665E-06

   .11988219E-05   .18259052E-05   .24138810E-05   .29589543E-05   .34578455E-05

   .39077997E-05   .43065915E-05   .46525247E-05   .49444280E-05   .51816457E-05

   .53640255E-05   .54919009E-05   .55660712E-05   .55877780E-05   .55586784E-05

   .54808159E-05   .53565894E-05   .51887191E-05   .49802123E-05   .47343270E-05

   .44545347E-05   .41444834E-05   .38079592E-05   .34488492E-05   .30711044E-05

   .26787028E-05   .22756145E-05   .18657675E-05   .14530150E-05   .10411046E-05

   .63364981E-06   .23410279E-06  -.15426965E-06  -.52840821E-06  -.88548061E-06

  -.12228984E-05  -.15383315E-05  -.18297190E-05  -.20952791E-05  -.23335143E-05

  -.25432154E-05  -.27234626E-05  -.28736234E-05  -.29933493E-05  -.30825689E-05

  -.31414799E-05  -.31705385E-05  -.31704468E-05  -.31421393E-05  -.30867669E-05

  -.30056800E-05  -.29004106E-05  -.27726531E-05  -.26242444E-05  -.24571436E-05

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  -.54849251E-08   .21682277E-06   .43047913E-06   .63386644E-06   .82550591E-06

   .10040662E-05   .11683706E-05   .13174022E-05   .14503083E-05   .15664022E-05

   .16651647E-05   .17462435E-05   .18094507E-05   .18547602E-05   .18823026E-05

   .18923598E-05   .18853577E-05   .18618583E-05   .18225512E-05   .17682434E-05

   .16998492E-05   .16183790E-05   .15249275E-05   .14206625E-05   .13068119E-05

   .11846516E-05   .10554933E-05   .92067201E-06   .78153347E-06   .63942272E-06

   .49567220E-06   .35159066E-06   .20845250E-06   .67487760E-07  -.70127289E-07

  -.20327878E-06  -.33092312E-06  -.45209402E-06  -.56590870E-06  -.67157317E-06

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  -.17602606E-06  -.86313511E-07   .18280737E-08   .87667637E-07   .17051326E-06

   .24971712E-06   .32467994E-06   .39485490E-06   .45975101E-06   .51893591E-06

   .57203808E-06   .61874850E-06   .65882166E-06   .69207614E-06   .71839446E-06

   .73772246E-06   .75006822E-06   .75550031E-06   .75414575E-06   .74618735E-06

   .73186078E-06   .71145113E-06   .68528928E-06   .65374782E-06   .61723680E-06

   .57619927E-06   .53110660E-06   .48245369E-06   .43075414E-06   .37653531E-06

   .32033343E-06   .26268877E-06   .20414083E-06   .14522371E-06   .86461636E-07

   .28364650E-07  -.28575431E-07  -.83888838E-07  -.13713137E-06  -.18788759E-06

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   .36654207E-07   .73308410E-07   .10849244E-06   .14193238E-06   .17337564E-06

   .20259271E-06   .22937860E-06   .25355406E-06   .27496653E-06   .29349090E-06

   .30902994E-06   .32151454E-06   .33090364E-06   .33718401E-06   .34036972E-06

   .34050140E-06   .33764530E-06   .33189219E-06   .32335597E-06   .31217222E-06

   .29849654E-06   .28250276E-06   .26438102E-06   .24433581E-06   .22258386E-06

   .19935199E-06   .17487494E-06   .14939320E-06   .12315073E-06   .96392873E-07

   .69364109E-07   .42306026E-07   .15455264E-07  -.10958415E-07  -.36713971E-07

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   .13373125E-06   .14317469E-06   .15117943E-06   .15770424E-06   .16272152E-06

   .16621732E-06   .16819119E-06   .16865586E-06   .16763693E-06   .16517238E-06

   .16131197E-06   .15611662E-06   .14965762E-06   .14201587E-06   .13328092E-06

   .12355009E-06   .11292744E-06   .10152275E-06   .89450460E-07   .76828596E-07

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   .74548919E-07   .58069923E-07   .41285656E-07   .24335193E-07   .73575421E-08

 15.1178079086313861 T

 Non local Part

 2 2 1.60783796536775347

 10.9995361597666310 -2.62145997968654187 -2.62145997968654187 0.509270725655861844

 Reciprocal Space Part

   .00000000E+00   .14861775E-01   .59196749E-01   .13225845E+00   .23281794E+00

   .35918630E+00   .50924537E+00   .68048638E+00   .87005535E+00   .10748047E+01

   .12913498E+01   .15161293E+01   .17454685E+01   .19756440E+01   .22029482E+01

   .24237537E+01   .26345741E+01   .28321230E+01   .30133671E+01   .31755745E+01

   .33163567E+01   .34337036E+01   .35260107E+01   .35920984E+01   .36312234E+01

   .36430815E+01   .36278026E+01   .35859374E+01   .35184374E+01   .34266272E+01

   .33121714E+01   .31770353E+01   .30234427E+01   .28538281E+01   .26707884E+01

   .24770321E+01   .22753281E+01   .20684561E+01   .18591573E+01   .16500887E+01

   .14437803E+01   .12425961E+01   .10487007E+01   .86403021E+00   .69026937E+00

   .52883413E+00   .38086047E+00   .24719903E+00   .12841556E+00   .24796917E-01

  -.63637788E-01  -.13712134E+00  -.19611841E+00  -.24130208E+00  -.27352739E+00

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  -.25815934E+00  -.23269690E+00  -.20411628E+00  -.17359632E+00  -.14222643E+00

  -.11099093E+00  -.80756876E-01  -.52265432E-01  -.26126690E-01  -.28178995E-02

   .17315100E-01   .34053483E-01   .47298383E-01   .57061516E-01   .63453890E-01

   .66672990E-01   .66988865E-01   .64729545E-01   .60266207E-01   .53998468E-01

   .46340186E-01   .37706099E-01   .28499585E-01   .19101779E-01   .98622473E-02

   .10913473E-02  -.69456460E-02  -.14032617E-01  -.20004909E-01  -.24749924E-01

  -.28206117E-01  -.30360557E-01  -.31245206E-01  -.30932144E-01  -.29527935E-01

  -.27167385E-01  -.24006902E-01  -.20217702E-01  -.15979063E-01  -.11471837E-01

 Real Space Part

   .00000000E+00   .76044216E-02   .30245439E-01   .67412219E-01   .11827285E+00

   .18170281E+00   .25632327E+00   .34054787E+00   .43263619E+00   .53075194E+00

   .63302361E+00   .73760552E+00   .84273685E+00   .94679654E+00   .10483521E+01

   .11462007E+01   .12394006E+01   .13272924E+01   .14095095E+01   .14859765E+01

   .15568971E+01   .16227312E+01   .16841621E+01   .17420558E+01   .17974136E+01

   .18513196E+01   .19048858E+01   .19591962E+01   .20152529E+01   .20739250E+01

   .21359034E+01   .22016624E+01   .22714299E+01   .23451668E+01   .24225568E+01

   .25030070E+01   .25856579E+01   .26694044E+01   .27529257E+01   .28347230E+01

   .29131636E+01   .29865310E+01   .30530770E+01   .31110762E+01   .31588796E+01

   .31949656E+01   .32179879E+01   .32268169E+01   .32205752E+01   .31986643E+01

   .31607839E+01   .31069407E+01   .30374497E+01   .29529253E+01   .28542644E+01

   .27426222E+01   .26193806E+01   .24861118E+01   .23445369E+01   .21964828E+01

   .20438368E+01   .18885013E+01   .17323508E+01   .15771909E+01   .14247206E+01

   .12765005E+01   .11339257E+01   .99820439E+00   .87034299E+00   .75113777E+00

   .64117213E+00   .54081990E+00   .45025394E+00   .36945930E+00   .29825042E+00

   .23629132E+00   .18311803E+00   .13816245E+00   .10077669E+00   .70257121E-01

   .45867528E-01   .26860581E-01   .12497260E-01   .20637587E-02  -.51143592E-02

  -.96609218E-02  -.12140841E-01  -.13054671E-01  -.12835862E-01  -.11850460E-01

  -.10398956E-01  -.87199302E-02  -.69951156E-02  -.53555130E-02  -.38881737E-02

  -.26433075E-02  -.16413967E-02  -.88004571E-03  -.34033831E-03   .74684857E-05

 Reciprocal Space Part

   .00000000E+00   .71116440E-01   .28336969E+00   .63346732E+00   .11159089E+01

   .17229697E+01   .24446845E+01   .32688376E+01   .41809658E+01   .51643837E+01

   .62002390E+01   .72676057E+01   .83436246E+01   .94036966E+01   .10421735E+02

   .11370481E+02   .12221878E+02   .12947517E+02   .13519130E+02   .13909140E+02

   .14091257E+02   .14041094E+02   .13736808E+02   .13159735E+02   .12295011E+02

   .11132150E+02   .96655748E+01   .78950621E+01   .58261036E+01   .34701532E+01

   .84475161E+00  -.20264837E+01  -.51140121E+01  -.83826708E+01  -.11792123E+02

  -.15297454E+02  -.18849893E+02  -.22397676E+02  -.25886996E+02  -.29263054E+02

  -.32471169E+02  -.35457926E+02  -.38172333E+02  -.40566958E+02  -.42599021E+02

  -.44231406E+02  -.45433563E+02  -.46182284E+02  -.46462326E+02  -.46266857E+02

  -.45597714E+02  -.44465470E+02  -.42889294E+02  -.40896607E+02  -.38522549E+02

  -.35809256E+02  -.32804975E+02  -.29563023E+02  -.26140637E+02  -.22597719E+02

  -.18995527E+02  -.15395334E+02  -.11857095E+02  -.84381485E+01  -.51919963E+01

  -.21671800E+01   .59370742E+00   .30548564E+01   .51878996E+01   .69723799E+01

   .83960181E+01   .94547742E+01   .10152705E+02   .10501625E+02   .10520578E+02

   .10235145E+02   .96766006E+01   .88809480E+01   .78878596E+01   .67395538E+01

   .54796378E+01   .41519509E+01   .27994367E+01   .14630765E+01   .18091015E+00

  -.10128310E+01  -.20884584E+01  -.30214099E+01  -.37926737E+01  -.43890416E+01

  -.48031934E+01  -.50336130E+01  -.50843442E+01  -.49645995E+01  -.46882365E+01

  -.42731223E+01  -.37404085E+01  -.31137394E+01  -.24184212E+01  -.16805761E+01

 Real Space Part

   .00000000E+00   .26267779E+00   .10336297E+01   .22623044E+01   .38667344E+01

   .57368711E+01   .77390758E+01   .97215947E+01   .11520811E+02   .12968037E+02

   .13896585E+02   .14148855E+02   .13583167E+02   .12080073E+02   .95479287E+01

   .59274838E+01   .11953486E+01  -.46338199E+01  -.11506484E+02  -.19330785E+02

  -.27978471E+02  -.37288145E+02  -.47069691E+02  -.57109751E+02  -.67178040E+02

  -.77034285E+02  -.86435546E+02  -.95143662E+02  -.10293256E+03  -.10959522E+03

  -.11494995E+03  -.11884594E+03  -.12116776E+03  -.12183873E+03  -.12082307E+03

  -.11812676E+03  -.11379710E+03  -.10792102E+03  -.10062220E+03  -.92057157E+02