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1   f l a p w  version fleurH26b


 -------- dump of inp-file ------------
strho=F,film=F,dos=F,isec1= 99,ndir= 0,secvar=F
FLEUR input generated with ASE                                                  
squ any ,invs=F,zrfs=F,invs2=T,jspins=1,l_noco=F,l_J=F
     7.47856168
     7.98710608     7.98710608     1.00000000
wc     non-relativi
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11
    
  4
**********************************
Pb  82   19   12  853  2.100000  0.016000
    
 1,force =T,nlo= 1,llo=  2
  0.000000  0.000000  1.000000  2.000000
**********************************
Ti  22    5    8  517  1.950000  0.023000
    
 1,force =T,nlo= 1,llo=  1
  1.000000  1.000000  0.070000  2.000000
**********************************
O    8    1    6  293  1.350000  0.035000
    
 2,force =T,nlo= 0,llo=
  1.000000  0.000000  0.226000  2.000000
  0.000000  1.000000  0.226000  2.000000
**********************************
O    8    1    6  293  1.350000  0.035000
    
 1,force =T,nlo= 0,llo=
  1.000000  1.000000 -0.792000  2.000000
**********************************
 12.000000 10.000000
vchk=F,cdinf=F,pot8=F,gw=0,numbands=  0
lpr=0,form66=F,l_f=F,eonly=F,eig66=F,soc66=T
  8  6  4  4  0  0  0  0
  1  0
Window # 1
  -1.80000   1.00000  42.00000
   4.50000 =kmax
gauss=F   0.00331tria=F
  0.000000  0.000000,l_soc=F,spav=F,off=F
frcor=F,slice=F,ctail=T,disp=F,kcrel=0,u2f=F,f2u=F,bmt=F
itmax=  1,maxiter= 99,imix= 7,alpha=  0.05,spinf=  2.00
swsp=F  0.00  0.00  0.00  0.00
lflip=F  1  1  1  1
vacdos=F,layers= 0,integ=F,star=F,nstars= 0     0.00     0.00     0.00     0.00,nstm=0,tworkf=  0.000000

52
iplot=F,score=F,plpot=F,band=F
53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375
  0  0.000000  0.000000,nnne=  0,pallst=F
xa=   2.00000,thetad= 330.00000,epsdisp=   0.00001,epsforce=   0.00001
relax 111 111 111 111
emin_dos=  -0.50000,emax_dos=   0.50000,sig_dos=   0.01500


    FLEUR input generated with ASE                                                  


 lattice=squ
 name of space group=any 
 inversion symmetry=   F
 z-reflection symmetry=F
 vacuum-inversion symm=T
 jspins=1
 unit cell scaled by      1.000000
 the vacuum begins at z=  3.993553
 dtilda/2=                3.993553
igrd=1,lwb=F,ndvgrd=6,idsprs=0,chng=-0.100D-11


Pb  82   19   12  853  2.100000  0.016000
  0.000000  0.000000  0.500000  2.000000
Ti  22    5    8  517  1.950000  0.023000
  0.500000  0.500000  0.035000  2.000000
O    8    1    6  293  1.350000  0.035000
  0.500000  0.000000  0.113000  2.000000
  0.000000  0.500000  0.113000  2.000000
O    8    1    6  293  1.350000  0.035000
  0.500000  0.500000 -0.396000  2.000000
 nwd=           1 lepr=           0



 input of parameters for eigenvalues:
    eigenvectors are not printed
    formatted eigenvector file = F
    calculate Pulay-forces = F
    eigenvalues only = F
    number of energy windows = 1
    energy parameter mode: absolute


    max. l value in wavefunctions for atom type(s) 1 to  4:  8  6  4  4


 energy window  1 of  1 from  -1.800 to   1.000 hartrees; nr. of electrons=  42.0

 wavefunction cutoff (relative) =   4.50000
                     (absolute) =   4.50000
 itmax=           1  broy_sv=          99  imix=           7
 alpha=  5.000000000000000E-002  spinf=   2.00000000000000     
 gmax= 11.996656
 nq3=   1935
 izmin=    0
 izmax=    0
 nk1=     29
 nk2=     29
 nk3=     31

 mx1=    14
 mx2=    14 mx3=    15


 number of k-points for this window =    1
           coordinates           weights
   0.25000   0.25000   0.25000   1.00000


          convergence parameters for the pseudocharge density expansion
          atom     parameter     max. l to include

            1          18              17
            2          16              15
            3          10               9
            4          10               9
          max values allowed: ncvd= 18, l= 17


             it=        1

          total charge for spin  1=  128.000000
          interst. charge =      11.649693
          mt charge=             78.545243   19.563820    6.083360    6.074524


          total charge  =  128.000000

          total charge for spin  1=  128.000000
          interst. charge =      11.649693
          mt charge=             78.545243   19.563820    6.083360    6.074524


          total charge  =  128.000000

          integral of pseudo charge density inside the slab=        0.000000   0.000000

          density-coulomb potential integrals


          interstitial :                       3.1598674298

          muffin tin spheres :            -38402.0641245757

          total density-coulomb potenti   -38398.9042571459

     interstitial potential average (vbar) = -0.009567

          density-effective potential integrals for spin  1


          interstitial :                      -1.4546728670

          muffin tin spheres :            -38995.0003899639

          total density-effective poten   -38996.4550628309

          charge density-energy density integrals


          interstitial :                      -3.6503008814

          muffin tin spheres :              -452.1942103390

          total charge density-energy d     -455.8445112204


 k=(    0.250000    0.250000    0.250000):       698 3-d basis functions
 the  33 eigenvalues are:
        -0.914727551   -0.909163971   -0.909156194   -0.466945938   -0.452113228
        -0.444718825   -0.206907221   -0.206696219   -0.206104103   -0.203697842
        -0.203474266   -0.000933313    0.034527990    0.038553289    0.052073581
         0.072521753    0.073184570    0.114906554    0.118313094    0.124081723
         0.192309815    0.229951685    0.371126471    0.382799580    0.386708748
         0.441495348    0.456356305    0.468963414    0.489055767    0.493517190
         0.700000331    0.724446786    0.735454287
          charge neutrality (T=0)     :   0.000000    (zero if the highest occ. eigenvalue is "entirely" occupied)

     -->  new fermi energy            :   0.211131 htr
          valence charge              :  42.000000 e 
          actual charge blw ef-8kt    :  40.000000 e 
          actual charge blw ef+8kt    :  42.000000 e 


          valence density: spin= 1

     l-like charge
     atom     s        p        d        f        total
 --> 1    0.88876  0.06321  9.20567  0.00528   10.16377
 --> 2    0.09658  5.85342  0.66053  0.03264    6.65198
 --> 3    1.40095  3.44827  0.00210  0.00037    4.85175
 --> 4    1.40801  3.43461  0.00337  0.00049    4.84656

     energy parameters for window 1
     atom     s        p        d        f
 -->  1   6.00000  6.00000  6.00000  6.00000 change: FFFF skiplo:   5
 --> lo   5.00000
 --> change   F
 -->  2   4.00000  4.00000  3.00000  4.00000 change: FFFF skiplo:   3
 --> lo   3.00000
 --> change   F
 -->  3   2.00000  2.00000  3.00000  4.00000 change: FFFF skiplo:   0
 -->  4   2.00000  2.00000  3.00000  4.00000 change: FFFF skiplo:   0

          total charge for spin  1=   42.000000
          interst. charge =      10.634200
          mt charge=             10.163770    6.651978    4.851746    4.846561


          total charge  =   42.000000


          z= 82.     r(1)=  0.252300E-05     dx=0.016000     m.t.index= 853
               n    l     j    energy       weight
               1.   0.   0.5-3232.4069        2.
               2.   0.   0.5 -577.1527        2.
               2.   1.   0.5 -554.2227        2.
               2.   1.   1.5 -473.7380        4.
               3.   0.   0.5 -138.0818        2.
               3.   1.   0.5 -127.7392        2.
               3.   1.   1.5 -109.7825        4.
               3.   2.   1.5  -92.7874        4.
               3.   2.   2.5  -88.9671        6.
               4.   0.   0.5  -30.8101        2.
               4.   1.   0.5  -26.3351        2.
               4.   1.   1.5  -21.9382        4.
               4.   2.   1.5  -14.6518        4.
               4.   2.   2.5  -13.8315        6.
               4.   3.   2.5   -4.3984        6.
               4.   3.   3.5   -4.2135        8.
               5.   0.   0.5   -4.7091        2.
               5.   1.   0.5   -3.1817        2.
               5.   1.   1.5   -2.3584        4.
          atom type  1  (spin 1) 
          kinetic energy=  0.242370263072E+05     sum of the eigenvalues= -0.129271944437E+05
          0.03395689  electrons lost from core.


          z= 22.     r(1)=  0.136719E-04     dx=0.023000     m.t.index= 517
               n    l     j    energy       weight
               1.   0.   0.5 -178.2864        2.
               2.   0.   0.5  -19.1745        2.
               2.   1.   0.5  -15.9241        2.
               2.   1.   1.5  -15.7120        4.
               3.   0.   0.5   -1.7711        2.
          atom type  2  (spin 1) 
          kinetic energy=  0.809268214102E+03     sum of the eigenvalues= -0.493160055938E+03
          0.04734920  electrons lost from core.


          z=  8.     r(1)=  0.491863E-04     dx=0.035000     m.t.index= 293
               n    l     j    energy       weight
               1.   0.   0.5  -18.4260        2.
          atom type  3  (spin 1) 
          kinetic energy=  0.581355664048E+02     sum of the eigenvalues= -0.368519895368E+02
          0.00000231  electrons lost from core.


          z=  8.     r(1)=  0.491863E-04     dx=0.035000     m.t.index= 293
               n    l     j    energy       weight
               1.   0.   0.5  -18.4243        2.
          atom type  4  (spin 1) 
          kinetic energy=  0.581361860367E+02     sum of the eigenvalues= -0.368486538180E+02
          0.00000231  electrons lost from core.

          total charge for spin  1=  128.000001
          interst. charge =      10.714568
          mt charge=             78.129802   18.604619    6.851975    6.847062


          total charge  =  128.000001

          total charge for spin  1=  128.000000
          interst. charge =      10.714568
          mt charge=             78.129802   18.604619    6.851975    6.847062


          total charge  =  128.000000



     t o t a l  e n e r g y

          sum of eigenvalues =            -13539.5152105398

          density-coulomb potential int   -38398.9042571459

          density-effective potential i   -38996.4550628309

          charge density-ex.-corr.energ     -455.8445112204

          Fock-exchange energy (valence        0.0000000000
          Fock-exchange energy (core)=         0.0000000000
 
 FORCES: EQUATION A3 FOR ATOM TYPE   1
 FX_A3=  0.000000  0.000000 FY_A3=  0.000000  0.000000 FZ_A3=  0.081369  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   2
 FX_A3=  0.000000  0.000000 FY_A3=  0.000000  0.000000 FZ_A3=  0.063984  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   3
 FX_A3=  0.000000  0.000000 FY_A3=  0.000000  0.000000 FZ_A3=  0.072227  0.000000
 FORCES: EQUATION A3 FOR ATOM TYPE   4
 FX_A3=  0.000000  0.000000 FY_A3=  0.000000  0.000000 FZ_A3= -0.501312  0.000000

          el.-nucl. inter. diff. m.t.      26443.7533944214

          Madelung term for atom type:       -71.0246311707

          el.-nucl. inter. diff. m.t.       1007.2218055109

          Madelung term for atom type:       -13.8687794427

          el.-nucl. inter. diff. m.t.        170.0235444983

          Madelung term for atom type:       -11.5909444113

          el.-nucl. inter. diff. m.t.         84.9728118184

          Madelung term for atom type:        -5.8405387719


 ---->    total energy=                   -22006.6532375478 htr

 ***** TOTAL FORCES ON ATOMS ***** 

 TOTAL FORCE FOR ATOM TYPE=  1  X=  0.000   Y=  0.000   Z=  3.994
                       FX_TOT= 0.000000 FY_TOT= 0.000000 FZ_TOT= 0.081369
 TOTAL FORCE FOR ATOM TYPE=  2  X=  3.739   Y=  3.739   Z=  0.280
                       FX_TOT= 0.000000 FY_TOT= 0.000000 FZ_TOT= 0.063984
 TOTAL FORCE FOR ATOM TYPE=  3  X=  3.739   Y=  0.000   Z=  0.903
                       FX_TOT= 0.000000 FY_TOT= 0.000000 FZ_TOT= 0.072227
 TOTAL FORCE FOR ATOM TYPE=  4  X=  3.739   Y=  3.739   Z= -3.163
                       FX_TOT= 0.000000 FY_TOT= 0.000000 FZ_TOT=-0.501312


 ---->    (tkb*entropy) TS=                    0.0002994086 htr


 ---->    free energy=                    -22006.6535369564 htr


      extrapolation for T->0
 ---->    total electron energy=          -22006.6533872521 htr
ANDERSON GENERALIZED   0.05000

---->    distance of charge densities for spin  1        it=    1:    26.925799 me/bohr**3

          total charge for spin  1=  128.000000
          interst. charge =      11.602936
          mt charge=             78.524471   19.515860    6.121791    6.113150


          total charge  =  128.000000

          total charge for spin  1=  128.000000
          interst. charge =      11.602936
          mt charge=             78.524471   19.515860    6.121791    6.113150


          total charge  =  128.000000

     ******* it=  1  is completed********