The energy is not converged for HSE06 with SOC calculation
Posted: Fri Feb 24, 2017 3:13 am
I use HSE06 plus spin-orbital coupling to calculate the stastic energy. But the energy is not converged, and alaways jump up and down.
The OSCAR is as followed:
N E dE d eps ncg rms rms(c)
DAV: 109 -0.260912795895E+03 0.23480E-06 -0.14543E-02 1296 0.383E-01 0.122E-01
DAV: 110 -0.260912813208E+03 -0.17313E-04 -0.14545E-02 1296 0.383E-01 0.122E-01
DAV: 111 -0.260912812376E+03 0.83150E-06 -0.14547E-02 1296 0.383E-01 0.122E-01
DAV: 112 -0.260912828857E+03 -0.16481E-04 -0.14549E-02 1296 0.383E-01 0.122E-01
DAV: 113 -0.260912827262E+03 0.15957E-05 -0.14550E-02 1296 0.383E-01 0.122E-01
DAV: 114 -0.260912842859E+03 -0.15598E-04 -0.14552E-02 1296 0.383E-01 0.122E-01
DAV: 115 -0.260912840776E+03 0.20833E-05 -0.14554E-02 1296 0.383E-01 0.122E-01
DAV: 116 -0.260912855810E+03 -0.15034E-04 -0.14556E-02 1296 0.383E-01 0.122E-01
DAV: 117 -0.260912853004E+03 0.28063E-05 -0.14557E-02 1296 0.383E-01 0.122E-01
DAV: 118 -0.260912867352E+03 -0.14348E-04 -0.14559E-02 1296 0.383E-01 0.122E-01
DAV: 119 -0.260912863918E+03 0.34334E-05 -0.14560E-02 1296 0.383E-01 0.122E-01
DAV: 120 -0.260912877419E+03 -0.13500E-04 -0.14562E-02 1296 0.383E-01 0.122E-01
DAV: 121 -0.260912873220E+03 0.41986E-05 -0.14563E-02 1296 0.383E-01 0.122E-01
DAV: 122 -0.260912886175E+03 -0.12955E-04 -0.14565E-02 1296 0.383E-01 0.122E-01
DAV: 123 -0.260912881589E+03 0.45863E-05 -0.14566E-02 1296 0.383E-01 0.122E-01
DAV: 124 -0.260912893933E+03 -0.12344E-04 -0.14568E-02 1296 0.383E-01 0.122E-01
DAV: 125 -0.260912888895E+03 0.50380E-05 -0.14569E-02 1296 0.383E-01 0.122E-01
DAV: 126 -0.260912900811E+03 -0.11916E-04 -0.14571E-02 1296 0.383E-01 0.122E-01
DAV: 127 -0.260912895489E+03 0.53224E-05 -0.14572E-02 1296 0.383E-01 0.122E-01
DAV: 128 -0.260912906964E+03 -0.11475E-04 -0.14574E-02 1296 0.383E-01 0.122E-01
DAV: 129 -0.260912901223E+03 0.57404E-05 -0.14575E-02 1296 0.383E-01 0.122E-01
DAV: 130 -0.260912912355E+03 -0.11132E-04 -0.14577E-02 1296 0.383E-01 0.122E-01
DAV: 131 -0.260912906543E+03 0.58127E-05 -0.14579E-02 1296 0.383E-01 0.122E-01
DAV: 132 -0.260912917366E+03 -0.10824E-04 -0.14580E-02 1296 0.383E-01 0.123E-01
DAV: 133 -0.260912911203E+03 0.61637E-05 -0.14582E-02 1296 0.383E-01 0.123E-01
DAV: 134 -0.260912921736E+03 -0.10534E-04 -0.14583E-02 1296 0.383E-01 0.123E-01
DAV: 135 -0.260912915417E+03 0.63192E-05 -0.14584E-02 1296 0.383E-01 0.123E-01
DAV: 136 -0.260912925698E+03 -0.10281E-04 -0.14585E-02 1296 0.383E-01 0.123E-01
DAV: 137 -0.260912919283E+03 0.64150E-05 -0.14586E-02 1296 0.383E-01 0.123E-01
DAV: 138 -0.260912929373E+03 -0.10091E-04 -0.14587E-02 1296 0.383E-01 0.123E-01
DAV: 139 -0.260912922755E+03 0.66185E-05 -0.14588E-02 1296 0.383E-01 0.123E-01
DAV: 140 -0.260912932582E+03 -0.98275E-05 -0.14589E-02 1296 0.383E-01 0.123E-01
DAV: 141 -0.260912925738E+03 0.68450E-05 -0.14590E-02 1296 0.383E-01 0.123E-01
DAV: 142 -0.260912935283E+03 -0.95459E-05 -0.14591E-02 1296 0.383E-01 0.123E-01
DAV: 143 -0.260912928311E+03 0.69729E-05 -0.14592E-02 1296 0.383E-01 0.123E-01
DAV: 144 -0.260912937573E+03 -0.92621E-05 -0.14593E-02 1296 0.383E-01 0.123E-01
DAV: 145 -0.260912930543E+03 0.70297E-05 -0.14594E-02 1296 0.383E-01 0.123E-01
DAV: 146 -0.260912939702E+03 -0.91586E-05 -0.14595E-02 1296 0.383E-01 0.123E-01
DAV: 147 -0.260912932546E+03 0.71552E-05 -0.14596E-02 1296 0.383E-01 0.123E-01
DAV: 148 -0.260912941479E+03 -0.89325E-05 -0.14597E-02 1296 0.383E-01 0.123E-01
DAV: 149 -0.260912934360E+03 0.71185E-05 -0.14598E-02 1296 0.383E-01 0.123E-01
DAV: 150 -0.260912943183E+03 -0.88228E-05 -0.14599E-02 1296 0.383E-01 0.123E-01
DAV: 151 -0.260912935915E+03 0.72682E-05 -0.14600E-02 1296 0.383E-01 0.123E-01
DAV: 152 -0.260912944574E+03 -0.86596E-05 -0.14600E-02 1296 0.383E-01 0.123E-01
DAV: 153 -0.260912937289E+03 0.72850E-05 -0.14601E-02 1296 0.383E-01 0.123E-01
DAV: 154 -0.260912945825E+03 -0.85356E-05 -0.14602E-02 1296 0.383E-01 0.123E-01
DAV: 155 -0.260912938525E+03 0.73000E-05 -0.14602E-02 1296 0.383E-01 0.123E-01
DAV: 156 -0.260912946846E+03 -0.83208E-05 -0.14603E-02 1296 0.383E-01 0.123E-01
DAV: 157 -0.260912939510E+03 0.73359E-05 -0.14603E-02 1296 0.383E-01 0.123E-01
DAV: 158 -0.260912947801E+03 -0.82911E-05 -0.14604E-02 1296 0.383E-01 0.123E-01
DAV: 159 -0.260912940424E+03 0.73773E-05 -0.14604E-02 1296 0.383E-01 0.123E-01
DAV: 160 -0.260912948544E+03 -0.81202E-05 -0.14605E-02 1296 0.383E-01 0.123E-01
DAV: 161 -0.260912941259E+03 0.72845E-05 -0.14606E-02 1296 0.383E-01 0.123E-01
DAV: 162 -0.260912949284E+03 -0.80249E-05 -0.14606E-02 1296 0.383E-01 0.123E-01
DAV: 163 -0.260912941948E+03 0.73365E-05 -0.14607E-02 1296 0.383E-01 0.123E-01
DAV: 164 -0.260912949954E+03 -0.80058E-05 -0.14608E-02 1296 0.383E-01 0.123E-01
DAV: 165 -0.260912942560E+03 0.73936E-05 -0.14608E-02 1296 0.383E-01 0.123E-01
DAV: 166 -0.260912950431E+03 -0.78714E-05 -0.14609E-02 1296 0.383E-01 0.123E-01
DAV: 167 -0.260912943137E+03 0.72941E-05 -0.14610E-02 1296 0.383E-01 0.123E-01
DAV: 168 -0.260912950920E+03 -0.77823E-05 -0.14611E-02 1296 0.383E-01 0.123E-01
DAV: 169 -0.260912943619E+03 0.73010E-05 -0.14612E-02 1296 0.383E-01 0.123E-01
DAV: 170 -0.260912951332E+03 -0.77135E-05 -0.14613E-02 1296 0.383E-01 0.123E-01
DAV: 171 -0.260912944020E+03 0.73117E-05 -0.14613E-02 1296 0.383E-01 0.123E-01
DAV: 172 -0.260912951689E+03 -0.76686E-05 -0.14615E-02 1296 0.383E-01 0.123E-01
DAV: 173 -0.260912944452E+03 0.72369E-05 -0.14616E-02 1296 0.383E-01 0.123E-01
DAV: 174 -0.260912951983E+03 -0.75314E-05 -0.14616E-02 1296 0.383E-01 0.123E-01
DAV: 175 -0.260912944715E+03 0.72680E-05 -0.14617E-02 1296 0.383E-01 0.123E-01
DAV: 176 -0.260912952277E+03 -0.75621E-05 -0.14618E-02 1296 0.383E-01 0.123E-01
DAV: 177 -0.260912945002E+03 0.72754E-05 -0.14619E-02 1296 0.383E-01 0.123E-01
DAV: 178 -0.260912952511E+03 -0.75091E-05 -0.14620E-02 1296 0.383E-01 0.123E-01
DAV: 179 -0.260912945267E+03 0.72440E-05 -0.14621E-02 1296 0.383E-01 0.123E-01
DAV: 180 -0.260912952696E+03 -0.74284E-05 -0.14622E-02 1296 0.383E-01 0.123E-01
DAV: 181 -0.260912945488E+03 0.72072E-05 -0.14623E-02 1296 0.383E-01 0.123E-01
DAV: 182 -0.260912952890E+03 -0.74020E-05 -0.14624E-02 1296 0.383E-01 0.123E-01
DAV: 183 -0.260912945705E+03 0.71854E-05 -0.14625E-02 1296 0.383E-01 0.123E-01
DAV: 184 -0.260912953057E+03 -0.73518E-05 -0.14627E-02 1296 0.383E-01 0.123E-01
DAV: 185 -0.260912945980E+03 0.70765E-05 -0.14628E-02 1296 0.383E-01 0.123E-01
DAV: 186 -0.260912953266E+03 -0.72860E-05 -0.14629E-02 1296 0.383E-01 0.123E-01
DAV: 187 -0.260912946328E+03 0.69384E-05 -0.14632E-02 1296 0.383E-01 0.123E-01
DAV: 188 -0.260912953628E+03 -0.73002E-05 -0.14635E-02 1296 0.383E-01 0.123E-01
DAV: 189 -0.260912946606E+03 0.70216E-05 -0.14637E-02 1296 0.383E-01 0.123E-01
DAV: 190 -0.260912953934E+03 -0.73281E-05 -0.14639E-02 1296 0.383E-01 0.123E-01
DAV: 191 -0.260912947049E+03 0.68853E-05 -0.14641E-02 1296 0.383E-01 0.123E-01
DAV: 192 -0.260912954380E+03 -0.73315E-05 -0.14643E-02 1296 0.383E-01 0.123E-01
DAV: 193 -0.260912947462E+03 0.69187E-05 -0.14645E-02 1296 0.383E-01 0.123E-01
DAV: 194 -0.260912954714E+03 -0.72527E-05 -0.14646E-02 1296 0.383E-01 0.123E-01
DAV: 195 -0.260912947803E+03 0.69117E-05 -0.14648E-02 1296 0.383E-01 0.123E-01
DAV: 196 -0.260912954970E+03 -0.71672E-05 -0.14649E-02 1296 0.383E-01 0.123E-01
DAV: 197 -0.260912948104E+03 0.68656E-05 -0.14650E-02 1296 0.383E-01 0.123E-01
DAV: 198 -0.260912955145E+03 -0.70407E-05 -0.14651E-02 1296 0.383E-01 0.123E-01
DAV: 199 -0.260912948263E+03 0.68822E-05 -0.14652E-02 1296 0.383E-01 0.123E-01
DAV: 200 -0.260912955328E+03 -0.70651E-05 -0.14653E-02 1296 0.383E-01 0.123E-01
DAV: 201 -0.260912948390E+03 0.69379E-05 -0.14654E-02 1296 0.383E-01 0.123E-01
DAV: 202 -0.260912955383E+03 -0.69928E-05 -0.14655E-02 1296 0.383E-01 0.123E-01
DAV: 203 -0.260912948514E+03 0.68687E-05 -0.14655E-02 1296 0.383E-01 0.123E-01
DAV: 204 -0.260912955490E+03 -0.69763E-05 -0.14656E-02 1296 0.383E-01 0.123E-01
DAV: 205 -0.260912948585E+03 0.69060E-05 -0.14657E-02 1296 0.383E-01 0.123E-01
DAV: 206 -0.260912955498E+03 -0.69137E-05 -0.14657E-02 1296 0.383E-01 0.123E-01
DAV: 207 -0.260912948650E+03 0.68487E-05 -0.14658E-02 1296 0.383E-01 0.123E-01
DAV: 208 -0.260912955544E+03 -0.68945E-05 -0.14659E-02 1296 0.383E-01 0.123E-01
DAV: 209 -0.260912948718E+03 0.68257E-05 -0.14659E-02 1296 0.383E-01 0.123E-01
DAV: 210 -0.260912955508E+03 -0.67901E-05 -0.14659E-02 1296 0.383E-01 0.123E-01
DAV: 211 -0.260912948702E+03 0.68064E-05 -0.14659E-02 1296 0.383E-01 0.123E-01
DAV: 212 -0.260912955537E+03 -0.68347E-05 -0.14660E-02 1296 0.383E-01 0.123E-01
DAV: 213 -0.260912948706E+03 0.68303E-05 -0.14660E-02 1296 0.383E-01 0.123E-01
DAV: 214 -0.260912955485E+03 -0.67787E-05 -0.14661E-02 1296 0.383E-01 0.123E-01
DAV: 215 -0.260912948716E+03 0.67695E-05 -0.14661E-02 1296 0.383E-01 0.123E-01
DAV: 216 -0.260912955465E+03 -0.67499E-05 -0.14661E-02 1296 0.383E-01 0.123E-01
DAV: 217 -0.260912948701E+03 0.67645E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 218 -0.260912955484E+03 -0.67834E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 219 -0.260912948670E+03 0.68139E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 220 -0.260912955404E+03 -0.67333E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 221 -0.260912948706E+03 0.66977E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 222 -0.260912955380E+03 -0.66741E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 223 -0.260912948675E+03 0.67050E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 224 -0.260912955359E+03 -0.66835E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 225 -0.260912948629E+03 0.67299E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 226 -0.260912955286E+03 -0.66573E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 227 -0.260912948621E+03 0.66653E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 228 -0.260912955287E+03 -0.66668E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 229 -0.260912948569E+03 0.67180E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 230 -0.260912955246E+03 -0.66766E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 231 -0.260912948563E+03 0.66829E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 232 -0.260912955214E+03 -0.66507E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 233 -0.260912948571E+03 0.66425E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 234 -0.260912955175E+03 -0.66032E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 235 -0.260912948559E+03 0.66156E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 236 -0.260912955188E+03 -0.66291E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 237 -0.260912948563E+03 0.66252E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 238 -0.260912955137E+03 -0.65737E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 239 -0.260912948566E+03 0.65701E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 240 -0.260912955135E+03 -0.65686E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 241 -0.260912948521E+03 0.66139E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 242 -0.260912955200E+03 -0.66785E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 243 -0.260912948519E+03 0.66806E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 244 -0.260912955134E+03 -0.66152E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 245 -0.260912948558E+03 0.65767E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 246 -0.260912955112E+03 -0.65547E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 247 -0.260912948552E+03 0.65601E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 248 -0.260912955173E+03 -0.66212E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 249 -0.260912948576E+03 0.65974E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 250 -0.260912955126E+03 -0.65496E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 251 -0.260912948603E+03 0.65225E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 252 -0.260912955147E+03 -0.65443E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 253 -0.260912948577E+03 0.65702E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 254 -0.260912955154E+03 -0.65767E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 255 -0.260912948577E+03 0.65773E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 256 -0.260912955170E+03 -0.65933E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 257 -0.260912948634E+03 0.65353E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 258 -0.260912955170E+03 -0.65352E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 259 -0.260912948593E+03 0.65764E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 260 -0.260912955206E+03 -0.66125E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 261 -0.260912948629E+03 0.65764E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 262 -0.260912955199E+03 -0.65699E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 263 -0.260912948689E+03 0.65102E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 264 -0.260912955184E+03 -0.64944E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 265 -0.260912948663E+03 0.65202E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 266 -0.260912955207E+03 -0.65434E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 267 -0.260912948653E+03 0.65540E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 268 -0.260912955208E+03 -0.65551E-05 -0.14668E-02 1296 0.383E-01 0.123E-01
INCAR is as followed:
SYSTEM = C Pt Se
#NCORE = 6
#Startparameter for this run:
PREC = Normal
ISTART = 1
ICHARG = 2
ISPIN = 1
#MAGMOM=71*6
LORBIT = 11
#Electronic Relaxation
ENCUT = 400
NELM = 666; NELMIN= 6; N
EDIFF = 1E-5
LREAL = A
ALGO = Normal
#Ionic relaxation
EDIFFG = -1E-2
NSW = 0
IBRION = -1
ADDGRID= .T.
ISIF = 2
ISYM = 2
POTIM = 0.6
LVDW = .TRUE.
#DOS related values
#EMIN = 10.00; EMAX =-1
ISMEAR = 0
SIGMA = 0.02
#NBANDS = 360
#Write flags
LWAVE = T
LCHARG = F
LAECHG = F
NWRITE = 0
# IBand
#LPARD =.TRUE.
#IBAND =115 116
#KPUSE =9 10
#LSEPK = T
#LSEPB =.TRUE.
#HSE06
LHFCALC = .TRUE.
HFSCREEN = 0.2
LMAXFOCK = 4
ALGO = Normal
TIME = 0.8
PRECFOCK = L
#PRECFOCK=Fast
#IMIX=1
#AMIX=0.2
LSORBIT = .TRUE.
SAXIS = 0 0 1
MAGMOM = 666*0
GGA_COMPAT = .FALSE.
LMAXMIX = 4
ADDGRID = .TRUE.
KPOINTS is as followed:
Auto
0
G
2 2 1
I don't know where is wrong ? Any suggestions! Waiting for your reply!
The OSCAR is as followed:
N E dE d eps ncg rms rms(c)
DAV: 109 -0.260912795895E+03 0.23480E-06 -0.14543E-02 1296 0.383E-01 0.122E-01
DAV: 110 -0.260912813208E+03 -0.17313E-04 -0.14545E-02 1296 0.383E-01 0.122E-01
DAV: 111 -0.260912812376E+03 0.83150E-06 -0.14547E-02 1296 0.383E-01 0.122E-01
DAV: 112 -0.260912828857E+03 -0.16481E-04 -0.14549E-02 1296 0.383E-01 0.122E-01
DAV: 113 -0.260912827262E+03 0.15957E-05 -0.14550E-02 1296 0.383E-01 0.122E-01
DAV: 114 -0.260912842859E+03 -0.15598E-04 -0.14552E-02 1296 0.383E-01 0.122E-01
DAV: 115 -0.260912840776E+03 0.20833E-05 -0.14554E-02 1296 0.383E-01 0.122E-01
DAV: 116 -0.260912855810E+03 -0.15034E-04 -0.14556E-02 1296 0.383E-01 0.122E-01
DAV: 117 -0.260912853004E+03 0.28063E-05 -0.14557E-02 1296 0.383E-01 0.122E-01
DAV: 118 -0.260912867352E+03 -0.14348E-04 -0.14559E-02 1296 0.383E-01 0.122E-01
DAV: 119 -0.260912863918E+03 0.34334E-05 -0.14560E-02 1296 0.383E-01 0.122E-01
DAV: 120 -0.260912877419E+03 -0.13500E-04 -0.14562E-02 1296 0.383E-01 0.122E-01
DAV: 121 -0.260912873220E+03 0.41986E-05 -0.14563E-02 1296 0.383E-01 0.122E-01
DAV: 122 -0.260912886175E+03 -0.12955E-04 -0.14565E-02 1296 0.383E-01 0.122E-01
DAV: 123 -0.260912881589E+03 0.45863E-05 -0.14566E-02 1296 0.383E-01 0.122E-01
DAV: 124 -0.260912893933E+03 -0.12344E-04 -0.14568E-02 1296 0.383E-01 0.122E-01
DAV: 125 -0.260912888895E+03 0.50380E-05 -0.14569E-02 1296 0.383E-01 0.122E-01
DAV: 126 -0.260912900811E+03 -0.11916E-04 -0.14571E-02 1296 0.383E-01 0.122E-01
DAV: 127 -0.260912895489E+03 0.53224E-05 -0.14572E-02 1296 0.383E-01 0.122E-01
DAV: 128 -0.260912906964E+03 -0.11475E-04 -0.14574E-02 1296 0.383E-01 0.122E-01
DAV: 129 -0.260912901223E+03 0.57404E-05 -0.14575E-02 1296 0.383E-01 0.122E-01
DAV: 130 -0.260912912355E+03 -0.11132E-04 -0.14577E-02 1296 0.383E-01 0.122E-01
DAV: 131 -0.260912906543E+03 0.58127E-05 -0.14579E-02 1296 0.383E-01 0.122E-01
DAV: 132 -0.260912917366E+03 -0.10824E-04 -0.14580E-02 1296 0.383E-01 0.123E-01
DAV: 133 -0.260912911203E+03 0.61637E-05 -0.14582E-02 1296 0.383E-01 0.123E-01
DAV: 134 -0.260912921736E+03 -0.10534E-04 -0.14583E-02 1296 0.383E-01 0.123E-01
DAV: 135 -0.260912915417E+03 0.63192E-05 -0.14584E-02 1296 0.383E-01 0.123E-01
DAV: 136 -0.260912925698E+03 -0.10281E-04 -0.14585E-02 1296 0.383E-01 0.123E-01
DAV: 137 -0.260912919283E+03 0.64150E-05 -0.14586E-02 1296 0.383E-01 0.123E-01
DAV: 138 -0.260912929373E+03 -0.10091E-04 -0.14587E-02 1296 0.383E-01 0.123E-01
DAV: 139 -0.260912922755E+03 0.66185E-05 -0.14588E-02 1296 0.383E-01 0.123E-01
DAV: 140 -0.260912932582E+03 -0.98275E-05 -0.14589E-02 1296 0.383E-01 0.123E-01
DAV: 141 -0.260912925738E+03 0.68450E-05 -0.14590E-02 1296 0.383E-01 0.123E-01
DAV: 142 -0.260912935283E+03 -0.95459E-05 -0.14591E-02 1296 0.383E-01 0.123E-01
DAV: 143 -0.260912928311E+03 0.69729E-05 -0.14592E-02 1296 0.383E-01 0.123E-01
DAV: 144 -0.260912937573E+03 -0.92621E-05 -0.14593E-02 1296 0.383E-01 0.123E-01
DAV: 145 -0.260912930543E+03 0.70297E-05 -0.14594E-02 1296 0.383E-01 0.123E-01
DAV: 146 -0.260912939702E+03 -0.91586E-05 -0.14595E-02 1296 0.383E-01 0.123E-01
DAV: 147 -0.260912932546E+03 0.71552E-05 -0.14596E-02 1296 0.383E-01 0.123E-01
DAV: 148 -0.260912941479E+03 -0.89325E-05 -0.14597E-02 1296 0.383E-01 0.123E-01
DAV: 149 -0.260912934360E+03 0.71185E-05 -0.14598E-02 1296 0.383E-01 0.123E-01
DAV: 150 -0.260912943183E+03 -0.88228E-05 -0.14599E-02 1296 0.383E-01 0.123E-01
DAV: 151 -0.260912935915E+03 0.72682E-05 -0.14600E-02 1296 0.383E-01 0.123E-01
DAV: 152 -0.260912944574E+03 -0.86596E-05 -0.14600E-02 1296 0.383E-01 0.123E-01
DAV: 153 -0.260912937289E+03 0.72850E-05 -0.14601E-02 1296 0.383E-01 0.123E-01
DAV: 154 -0.260912945825E+03 -0.85356E-05 -0.14602E-02 1296 0.383E-01 0.123E-01
DAV: 155 -0.260912938525E+03 0.73000E-05 -0.14602E-02 1296 0.383E-01 0.123E-01
DAV: 156 -0.260912946846E+03 -0.83208E-05 -0.14603E-02 1296 0.383E-01 0.123E-01
DAV: 157 -0.260912939510E+03 0.73359E-05 -0.14603E-02 1296 0.383E-01 0.123E-01
DAV: 158 -0.260912947801E+03 -0.82911E-05 -0.14604E-02 1296 0.383E-01 0.123E-01
DAV: 159 -0.260912940424E+03 0.73773E-05 -0.14604E-02 1296 0.383E-01 0.123E-01
DAV: 160 -0.260912948544E+03 -0.81202E-05 -0.14605E-02 1296 0.383E-01 0.123E-01
DAV: 161 -0.260912941259E+03 0.72845E-05 -0.14606E-02 1296 0.383E-01 0.123E-01
DAV: 162 -0.260912949284E+03 -0.80249E-05 -0.14606E-02 1296 0.383E-01 0.123E-01
DAV: 163 -0.260912941948E+03 0.73365E-05 -0.14607E-02 1296 0.383E-01 0.123E-01
DAV: 164 -0.260912949954E+03 -0.80058E-05 -0.14608E-02 1296 0.383E-01 0.123E-01
DAV: 165 -0.260912942560E+03 0.73936E-05 -0.14608E-02 1296 0.383E-01 0.123E-01
DAV: 166 -0.260912950431E+03 -0.78714E-05 -0.14609E-02 1296 0.383E-01 0.123E-01
DAV: 167 -0.260912943137E+03 0.72941E-05 -0.14610E-02 1296 0.383E-01 0.123E-01
DAV: 168 -0.260912950920E+03 -0.77823E-05 -0.14611E-02 1296 0.383E-01 0.123E-01
DAV: 169 -0.260912943619E+03 0.73010E-05 -0.14612E-02 1296 0.383E-01 0.123E-01
DAV: 170 -0.260912951332E+03 -0.77135E-05 -0.14613E-02 1296 0.383E-01 0.123E-01
DAV: 171 -0.260912944020E+03 0.73117E-05 -0.14613E-02 1296 0.383E-01 0.123E-01
DAV: 172 -0.260912951689E+03 -0.76686E-05 -0.14615E-02 1296 0.383E-01 0.123E-01
DAV: 173 -0.260912944452E+03 0.72369E-05 -0.14616E-02 1296 0.383E-01 0.123E-01
DAV: 174 -0.260912951983E+03 -0.75314E-05 -0.14616E-02 1296 0.383E-01 0.123E-01
DAV: 175 -0.260912944715E+03 0.72680E-05 -0.14617E-02 1296 0.383E-01 0.123E-01
DAV: 176 -0.260912952277E+03 -0.75621E-05 -0.14618E-02 1296 0.383E-01 0.123E-01
DAV: 177 -0.260912945002E+03 0.72754E-05 -0.14619E-02 1296 0.383E-01 0.123E-01
DAV: 178 -0.260912952511E+03 -0.75091E-05 -0.14620E-02 1296 0.383E-01 0.123E-01
DAV: 179 -0.260912945267E+03 0.72440E-05 -0.14621E-02 1296 0.383E-01 0.123E-01
DAV: 180 -0.260912952696E+03 -0.74284E-05 -0.14622E-02 1296 0.383E-01 0.123E-01
DAV: 181 -0.260912945488E+03 0.72072E-05 -0.14623E-02 1296 0.383E-01 0.123E-01
DAV: 182 -0.260912952890E+03 -0.74020E-05 -0.14624E-02 1296 0.383E-01 0.123E-01
DAV: 183 -0.260912945705E+03 0.71854E-05 -0.14625E-02 1296 0.383E-01 0.123E-01
DAV: 184 -0.260912953057E+03 -0.73518E-05 -0.14627E-02 1296 0.383E-01 0.123E-01
DAV: 185 -0.260912945980E+03 0.70765E-05 -0.14628E-02 1296 0.383E-01 0.123E-01
DAV: 186 -0.260912953266E+03 -0.72860E-05 -0.14629E-02 1296 0.383E-01 0.123E-01
DAV: 187 -0.260912946328E+03 0.69384E-05 -0.14632E-02 1296 0.383E-01 0.123E-01
DAV: 188 -0.260912953628E+03 -0.73002E-05 -0.14635E-02 1296 0.383E-01 0.123E-01
DAV: 189 -0.260912946606E+03 0.70216E-05 -0.14637E-02 1296 0.383E-01 0.123E-01
DAV: 190 -0.260912953934E+03 -0.73281E-05 -0.14639E-02 1296 0.383E-01 0.123E-01
DAV: 191 -0.260912947049E+03 0.68853E-05 -0.14641E-02 1296 0.383E-01 0.123E-01
DAV: 192 -0.260912954380E+03 -0.73315E-05 -0.14643E-02 1296 0.383E-01 0.123E-01
DAV: 193 -0.260912947462E+03 0.69187E-05 -0.14645E-02 1296 0.383E-01 0.123E-01
DAV: 194 -0.260912954714E+03 -0.72527E-05 -0.14646E-02 1296 0.383E-01 0.123E-01
DAV: 195 -0.260912947803E+03 0.69117E-05 -0.14648E-02 1296 0.383E-01 0.123E-01
DAV: 196 -0.260912954970E+03 -0.71672E-05 -0.14649E-02 1296 0.383E-01 0.123E-01
DAV: 197 -0.260912948104E+03 0.68656E-05 -0.14650E-02 1296 0.383E-01 0.123E-01
DAV: 198 -0.260912955145E+03 -0.70407E-05 -0.14651E-02 1296 0.383E-01 0.123E-01
DAV: 199 -0.260912948263E+03 0.68822E-05 -0.14652E-02 1296 0.383E-01 0.123E-01
DAV: 200 -0.260912955328E+03 -0.70651E-05 -0.14653E-02 1296 0.383E-01 0.123E-01
DAV: 201 -0.260912948390E+03 0.69379E-05 -0.14654E-02 1296 0.383E-01 0.123E-01
DAV: 202 -0.260912955383E+03 -0.69928E-05 -0.14655E-02 1296 0.383E-01 0.123E-01
DAV: 203 -0.260912948514E+03 0.68687E-05 -0.14655E-02 1296 0.383E-01 0.123E-01
DAV: 204 -0.260912955490E+03 -0.69763E-05 -0.14656E-02 1296 0.383E-01 0.123E-01
DAV: 205 -0.260912948585E+03 0.69060E-05 -0.14657E-02 1296 0.383E-01 0.123E-01
DAV: 206 -0.260912955498E+03 -0.69137E-05 -0.14657E-02 1296 0.383E-01 0.123E-01
DAV: 207 -0.260912948650E+03 0.68487E-05 -0.14658E-02 1296 0.383E-01 0.123E-01
DAV: 208 -0.260912955544E+03 -0.68945E-05 -0.14659E-02 1296 0.383E-01 0.123E-01
DAV: 209 -0.260912948718E+03 0.68257E-05 -0.14659E-02 1296 0.383E-01 0.123E-01
DAV: 210 -0.260912955508E+03 -0.67901E-05 -0.14659E-02 1296 0.383E-01 0.123E-01
DAV: 211 -0.260912948702E+03 0.68064E-05 -0.14659E-02 1296 0.383E-01 0.123E-01
DAV: 212 -0.260912955537E+03 -0.68347E-05 -0.14660E-02 1296 0.383E-01 0.123E-01
DAV: 213 -0.260912948706E+03 0.68303E-05 -0.14660E-02 1296 0.383E-01 0.123E-01
DAV: 214 -0.260912955485E+03 -0.67787E-05 -0.14661E-02 1296 0.383E-01 0.123E-01
DAV: 215 -0.260912948716E+03 0.67695E-05 -0.14661E-02 1296 0.383E-01 0.123E-01
DAV: 216 -0.260912955465E+03 -0.67499E-05 -0.14661E-02 1296 0.383E-01 0.123E-01
DAV: 217 -0.260912948701E+03 0.67645E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 218 -0.260912955484E+03 -0.67834E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 219 -0.260912948670E+03 0.68139E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 220 -0.260912955404E+03 -0.67333E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 221 -0.260912948706E+03 0.66977E-05 -0.14662E-02 1296 0.383E-01 0.123E-01
DAV: 222 -0.260912955380E+03 -0.66741E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 223 -0.260912948675E+03 0.67050E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 224 -0.260912955359E+03 -0.66835E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 225 -0.260912948629E+03 0.67299E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 226 -0.260912955286E+03 -0.66573E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 227 -0.260912948621E+03 0.66653E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 228 -0.260912955287E+03 -0.66668E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 229 -0.260912948569E+03 0.67180E-05 -0.14663E-02 1296 0.383E-01 0.123E-01
DAV: 230 -0.260912955246E+03 -0.66766E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 231 -0.260912948563E+03 0.66829E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 232 -0.260912955214E+03 -0.66507E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 233 -0.260912948571E+03 0.66425E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 234 -0.260912955175E+03 -0.66032E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 235 -0.260912948559E+03 0.66156E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 236 -0.260912955188E+03 -0.66291E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 237 -0.260912948563E+03 0.66252E-05 -0.14664E-02 1296 0.383E-01 0.123E-01
DAV: 238 -0.260912955137E+03 -0.65737E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 239 -0.260912948566E+03 0.65701E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 240 -0.260912955135E+03 -0.65686E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 241 -0.260912948521E+03 0.66139E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 242 -0.260912955200E+03 -0.66785E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 243 -0.260912948519E+03 0.66806E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 244 -0.260912955134E+03 -0.66152E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 245 -0.260912948558E+03 0.65767E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 246 -0.260912955112E+03 -0.65547E-05 -0.14665E-02 1296 0.383E-01 0.123E-01
DAV: 247 -0.260912948552E+03 0.65601E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 248 -0.260912955173E+03 -0.66212E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 249 -0.260912948576E+03 0.65974E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 250 -0.260912955126E+03 -0.65496E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 251 -0.260912948603E+03 0.65225E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 252 -0.260912955147E+03 -0.65443E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 253 -0.260912948577E+03 0.65702E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 254 -0.260912955154E+03 -0.65767E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 255 -0.260912948577E+03 0.65773E-05 -0.14666E-02 1296 0.383E-01 0.123E-01
DAV: 256 -0.260912955170E+03 -0.65933E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 257 -0.260912948634E+03 0.65353E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 258 -0.260912955170E+03 -0.65352E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 259 -0.260912948593E+03 0.65764E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 260 -0.260912955206E+03 -0.66125E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 261 -0.260912948629E+03 0.65764E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 262 -0.260912955199E+03 -0.65699E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 263 -0.260912948689E+03 0.65102E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 264 -0.260912955184E+03 -0.64944E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 265 -0.260912948663E+03 0.65202E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 266 -0.260912955207E+03 -0.65434E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 267 -0.260912948653E+03 0.65540E-05 -0.14667E-02 1296 0.383E-01 0.123E-01
DAV: 268 -0.260912955208E+03 -0.65551E-05 -0.14668E-02 1296 0.383E-01 0.123E-01
INCAR is as followed:
SYSTEM = C Pt Se
#NCORE = 6
#Startparameter for this run:
PREC = Normal
ISTART = 1
ICHARG = 2
ISPIN = 1
#MAGMOM=71*6
LORBIT = 11
#Electronic Relaxation
ENCUT = 400
NELM = 666; NELMIN= 6; N
EDIFF = 1E-5
LREAL = A
ALGO = Normal
#Ionic relaxation
EDIFFG = -1E-2
NSW = 0
IBRION = -1
ADDGRID= .T.
ISIF = 2
ISYM = 2
POTIM = 0.6
LVDW = .TRUE.
#DOS related values
#EMIN = 10.00; EMAX =-1
ISMEAR = 0
SIGMA = 0.02
#NBANDS = 360
#Write flags
LWAVE = T
LCHARG = F
LAECHG = F
NWRITE = 0
# IBand
#LPARD =.TRUE.
#IBAND =115 116
#KPUSE =9 10
#LSEPK = T
#LSEPB =.TRUE.
#HSE06
LHFCALC = .TRUE.
HFSCREEN = 0.2
LMAXFOCK = 4
ALGO = Normal
TIME = 0.8
PRECFOCK = L
#PRECFOCK=Fast
#IMIX=1
#AMIX=0.2
LSORBIT = .TRUE.
SAXIS = 0 0 1
MAGMOM = 666*0
GGA_COMPAT = .FALSE.
LMAXMIX = 4
ADDGRID = .TRUE.
KPOINTS is as followed:
Auto
0
G
2 2 1
I don't know where is wrong ? Any suggestions! Waiting for your reply!