1 2 **** DERIVATIVE DATABASE **** 3+DDB, Version number 100401 4 5 DDB file merged by MergeDdbAbinitTask on Wed Aug 1 14:57:18 2018 6 7 usepaw 0 8 natom 4 9 nkpt 36 10 nsppol 1 11 nsym 12 12 ntypat 2 13 occopt 1 14 nband 22 15 acell 0.10000000000000D+01 0.10000000000000D+01 0.10000000000000D+01 16 amu 0.26981539000000D+02 0.74921590000000D+02 17 dilatmx 0.10000000000000D+01 18 ecut 0.42000000000000D+02 19 ecutsm 0.00000000000000D+00 20 intxc 0 21 iscf 7 22 ixc -116133 23 kpt 0.00000000000000D+00 0.00000000000000D+00 0.10000000000000D+00 24 0.11111111111111D+00 0.00000000000000D+00 0.10000000000000D+00 25 0.22222222222222D+00 0.00000000000000D+00 0.10000000000000D+00 26 0.33333333333333D+00 0.00000000000000D+00 0.10000000000000D+00 27 0.44444444444444D+00 0.00000000000000D+00 0.10000000000000D+00 28 0.11111111111111D+00 0.11111111111111D+00 0.10000000000000D+00 29 0.22222222222222D+00 0.11111111111111D+00 0.10000000000000D+00 30 0.33333333333333D+00 0.11111111111111D+00 0.10000000000000D+00 31 0.44444444444444D+00 0.11111111111111D+00 0.10000000000000D+00 32 0.22222222222222D+00 0.22222222222222D+00 0.10000000000000D+00 33 0.33333333333333D+00 0.22222222222222D+00 0.10000000000000D+00 34 0.33333333333333D+00 0.33333333333333D+00 0.10000000000000D+00 35 0.00000000000000D+00 0.00000000000000D+00 0.30000000000000D+00 36 0.11111111111111D+00 0.00000000000000D+00 0.30000000000000D+00 37 0.22222222222222D+00 0.00000000000000D+00 0.30000000000000D+00 38 0.33333333333333D+00 0.00000000000000D+00 0.30000000000000D+00 39 0.44444444444444D+00 0.00000000000000D+00 0.30000000000000D+00 40 0.11111111111111D+00 0.11111111111111D+00 0.30000000000000D+00 41 0.22222222222222D+00 0.11111111111111D+00 0.30000000000000D+00 42 0.33333333333333D+00 0.11111111111111D+00 0.30000000000000D+00 43 0.44444444444444D+00 0.11111111111111D+00 0.30000000000000D+00 44 0.22222222222222D+00 0.22222222222222D+00 0.30000000000000D+00 45 0.33333333333333D+00 0.22222222222222D+00 0.30000000000000D+00 46 0.33333333333333D+00 0.33333333333333D+00 0.30000000000000D+00 47 0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00 48 0.11111111111111D+00 0.00000000000000D+00 0.50000000000000D+00 49 0.22222222222222D+00 0.00000000000000D+00 0.50000000000000D+00 50 0.33333333333333D+00 0.00000000000000D+00 0.50000000000000D+00 51 0.44444444444444D+00 0.00000000000000D+00 0.50000000000000D+00 52 0.11111111111111D+00 0.11111111111111D+00 0.50000000000000D+00 53 0.22222222222222D+00 0.11111111111111D+00 0.50000000000000D+00 54 0.33333333333333D+00 0.11111111111111D+00 0.50000000000000D+00 55 0.44444444444444D+00 0.11111111111111D+00 0.50000000000000D+00 56 0.22222222222222D+00 0.22222222222222D+00 0.50000000000000D+00 57 0.33333333333333D+00 0.22222222222222D+00 0.50000000000000D+00 58 0.33333333333333D+00 0.33333333333333D+00 0.50000000000000D+00 59 kptnrm 0.10000000000000D+01 60 ngfft 48 48 75 61 nspden 1 62 nspinor 1 63 occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 64 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 65 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 66 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 67 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 68 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01 69 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 70 0.00000000000000D+00 71 rprim 0.38187550105000D+01 -0.66142776998000D+01 0.00000000000000D+00 72 0.38187550105000D+01 0.66142776998000D+01 0.00000000000000D+00 73 0.00000000000000D+00 0.00000000000000D+00 0.12552437939500D+02 74 dfpt_sciss 0.00000000000000D+00 75 spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 76 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 77 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 78 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 79 symafm 1 1 1 1 1 1 1 1 1 1 1 1 80 symrel 1 0 0 0 1 0 0 0 1 81 0 1 0 1 0 0 0 0 1 82 1 1 0 -1 0 0 0 0 1 83 -1 0 0 1 1 0 0 0 1 84 0 1 0 -1 -1 0 0 0 1 85 -1 -1 0 0 1 0 0 0 1 86 -1 0 0 0 -1 0 0 0 1 87 0 -1 0 -1 0 0 0 0 1 88 -1 -1 0 1 0 0 0 0 1 89 1 0 0 -1 -1 0 0 0 1 90 0 -1 0 1 1 0 0 0 1 91 1 1 0 0 -1 0 0 0 1 92 tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 93 0.00000000000000D+00 0.00000000000000D+00 0.50000000003656D+00 94 0.10000023031864D-09 0.00000000000000D+00 0.50000000003656D+00 95 -0.10000011929634D-09 0.00000000000000D+00 0.00000000000000D+00 96 0.00000000000000D+00 0.10000023031864D-09 0.00000000000000D+00 97 0.00000000000000D+00 -0.10000011929634D-09 0.50000000003656D+00 98 0.00000000000000D+00 0.00000000000000D+00 0.50000000003656D+00 99 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00 100 -0.10000011929634D-09 0.00000000000000D+00 0.00000000000000D+00 101 0.10000023031864D-09 0.00000000000000D+00 0.50000000003656D+00 102 0.00000000000000D+00 -0.10000011929634D-09 0.50000000003656D+00 103 0.00000000000000D+00 0.10000023031864D-09 0.00000000000000D+00 104 tolwfr 0.10000000000000D+01 105 tphysel 0.00000000000000D+00 106 tsmear 0.10000000000000D-01 107 typat 1 1 2 2 108 wtk 0.49382716049383D-02 0.29629629629630D-01 0.29629629629630D-01 109 0.29629629629630D-01 0.29629629629630D-01 0.29629629629630D-01 110 0.59259259259259D-01 0.59259259259259D-01 0.29629629629630D-01 111 0.29629629629630D-01 0.59259259259259D-01 0.98765432098765D-02 112 0.49382716049383D-02 0.29629629629630D-01 0.29629629629630D-01 113 0.29629629629630D-01 0.29629629629630D-01 0.29629629629630D-01 114 0.59259259259259D-01 0.59259259259259D-01 0.29629629629630D-01 115 0.29629629629630D-01 0.59259259259259D-01 0.98765432098765D-02 116 0.24691358024691D-02 0.14814814814815D-01 0.14814814814815D-01 117 0.14814814814815D-01 0.14814814814815D-01 0.14814814814815D-01 118 0.29629629629630D-01 0.29629629629630D-01 0.14814814814815D-01 119 0.14814814814815D-01 0.29629629629630D-01 0.49382716049383D-02 120 xred 0.33333333333333D+00 0.66666666666667D+00 0.76304640000000D-03 121 0.66666666666667D+00 0.33333333333333D+00 0.50076304640000D+00 122 0.33333333333333D+00 0.66666666666667D+00 0.37532295381828D+00 123 0.66666666666667D+00 0.33333333333333D+00 0.87532295381828D+00 124 znucl 0.13000000000000D+02 0.33000000000000D+02 125 zion 0.30000000000000D+01 0.15000000000000D+02 126 127 Description of the potentials (KB energies) 128 vrsio8 (for pseudopotentials)=100401 129 usepaw = 0 130 dimekb = 6 lmnmax= 6 131 Atom type= 1 pspso= 0 nekb= 6 132 iln lpsang iproj ekb(:) 133 1 0 1 5.8885347E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 134 0.0000000E+00 0.0000000E+00 135 2 0 2 0.0000000E+00 7.3482508E-01 0.0000000E+00 0.0000000E+00 136 0.0000000E+00 0.0000000E+00 137 3 1 1 0.0000000E+00 0.0000000E+00 6.3672286E+00 0.0000000E+00 138 0.0000000E+00 0.0000000E+00 139 4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 9.0486909E-01 140 0.0000000E+00 0.0000000E+00 141 5 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 142 -2.1386447E+01 0.0000000E+00 143 6 2 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 144 -2.1386447E+01 0.0000000E+00 145 Atom type= 2 pspso= 0 nekb= 6 146 iln lpsang iproj ekb(:) 147 1 0 1 7.4672672E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 148 0.0000000E+00 0.0000000E+00 149 2 0 2 0.0000000E+00 7.6196949E-01 0.0000000E+00 0.0000000E+00 150 0.0000000E+00 0.0000000E+00 151 3 1 1 0.0000000E+00 0.0000000E+00 5.2713754E+00 0.0000000E+00 152 0.0000000E+00 0.0000000E+00 153 4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 9.8735679E-01 154 0.0000000E+00 0.0000000E+00 155 5 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 156 -1.0069942E+01 0.0000000E+00 157 6 2 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 158 -1.0069942E+01 0.0000000E+00 159 160 **** Database of total energy derivatives **** 161 Number of data blocks= 3 162 163 Total energy - # elements : 1 164 -0.21658631214943D+03 0.00000000000000D+00 165 166 1st derivatives - # elements : 18 167 1 1 0.00000000000000D+00 0.00000000000000D+00 168 2 1 0.00000000000000D+00 0.00000000000000D+00 169 3 1 0.76644328914884D-03 0.00000000000000D+00 170 1 2 -0.17232929428188D-25 0.00000000000000D+00 171 2 2 0.00000000000000D+00 0.00000000000000D+00 172 3 2 0.76644328914884D-03 0.00000000000000D+00 173 1 3 0.00000000000000D+00 0.00000000000000D+00 174 2 3 0.00000000000000D+00 0.00000000000000D+00 175 3 3 -0.76573137416633D-03 0.00000000000000D+00 176 1 4 0.00000000000000D+00 0.00000000000000D+00 177 2 4 0.00000000000000D+00 0.00000000000000D+00 178 3 4 -0.76573137416633D-03 0.00000000000000D+00 179 1 7 0.65472473248897D-04 0.00000000000000D+00 180 2 7 0.65472473320377D-04 0.00000000000000D+00 181 3 7 0.66055494554740D-04 0.00000000000000D+00 182 1 8 0.00000000000000D+00 0.00000000000000D+00 183 2 8 0.00000000000000D+00 0.00000000000000D+00 184 3 8 0.00000000000000D+00 0.00000000000000D+00 185 186 2nd derivatives (non-stat.) - # elements : 351 187 qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0 188 1 1 1 1 0.50116112248406D+01 0.00000000000000D+00 189 2 1 1 1 -0.25057927308658D+01 0.00000000000000D+00 190 3 1 1 1 0.00000000000000D+00 0.00000000000000D+00 191 1 2 1 1 0.10046665913722D+00 0.16402246766316D-15 192 2 2 1 1 -0.50234157213748D-01 -0.14448196261881D-19 193 3 2 1 1 0.00000000000000D+00 0.00000000000000D+00 194 1 3 1 1 -0.34443758010162D+00 -0.82009827920584D-15 195 2 3 1 1 0.17221253391359D+00 0.11411183919112D-15 196 3 3 1 1 0.00000000000000D+00 0.00000000000000D+00 197 1 4 1 1 -0.47676537532066D+01 -0.11325691586535D-14 198 2 4 1 1 0.23837925191287D+01 -0.30542744659931D-15 199 3 4 1 1 0.00000000000000D+00 0.00000000000000D+00 200 1 6 1 1 -0.58058952784329D+01 0.00000000000000D+00 201 2 6 1 1 0.00000000000000D+00 0.00000000000000D+00 202 3 6 1 1 0.00000000000000D+00 0.00000000000000D+00 203 1 1 2 1 -0.25057927308658D+01 0.00000000000000D+00 204 2 1 2 1 0.50116112248406D+01 0.00000000000000D+00 205 3 1 2 1 0.00000000000000D+00 0.00000000000000D+00 206 1 2 2 1 -0.50233329572531D-01 -0.14448196261881D-19 207 2 2 2 1 0.10046665913722D+00 0.44851822443492D-16 208 3 2 2 1 0.00000000000000D+00 0.00000000000000D+00 209 1 3 2 1 0.17221879014129D+00 0.11411183919112D-15 210 2 3 2 1 -0.34443758010162D+00 0.13869441012349D-16 211 3 3 2 1 0.00000000000000D+00 0.00000000000000D+00 212 1 4 2 1 0.23838268765022D+01 -0.30542744659931D-15 213 2 4 2 1 -0.47676537532066D+01 -0.16334160457054D-15 214 3 4 2 1 0.00000000000000D+00 0.00000000000000D+00 215 1 6 2 1 0.00000000000000D+00 0.00000000000000D+00 216 2 6 2 1 -0.58057523408313D+01 0.00000000000000D+00 217 3 6 2 1 0.00000000000000D+00 0.00000000000000D+00 218 1 1 3 1 0.00000000000000D+00 0.00000000000000D+00 219 2 1 3 1 0.00000000000000D+00 0.00000000000000D+00 220 3 1 3 1 0.16271388610549D+02 0.00000000000000D+00 221 1 2 3 1 0.00000000000000D+00 0.00000000000000D+00 222 2 2 3 1 0.00000000000000D+00 0.00000000000000D+00 223 3 2 3 1 -0.27553868763415D+01 -0.28546714860387D-16 224 1 3 3 1 0.00000000000000D+00 0.00000000000000D+00 225 2 3 3 1 0.00000000000000D+00 0.00000000000000D+00 226 3 3 3 1 -0.80567232460562D+01 0.67723196481248D-14 227 1 4 3 1 0.00000000000000D+00 0.00000000000000D+00 228 2 4 3 1 0.00000000000000D+00 0.00000000000000D+00 229 3 4 3 1 -0.54594879686315D+01 -0.59012754152453D-14 230 1 6 3 1 -0.34686603820622D-03 0.00000000000000D+00 231 2 6 3 1 -0.36892875638080D-03 0.00000000000000D+00 232 3 6 3 1 -0.46335081093053D+01 0.00000000000000D+00 233 1 1 1 2 0.10046665913722D+00 -0.16402246766316D-15 234 2 1 1 2 -0.50233329572531D-01 0.14448196261881D-19 235 3 1 1 2 0.00000000000000D+00 0.00000000000000D+00 236 1 2 1 2 0.50116112248406D+01 0.00000000000000D+00 237 2 2 1 2 -0.25057927308659D+01 0.00000000000000D+00 238 3 2 1 2 0.00000000000000D+00 0.00000000000000D+00 239 1 3 1 2 -0.47676537532066D+01 -0.44673736878815D-15 240 2 3 1 2 0.23838268765022D+01 -0.32233207605124D-16 241 3 3 1 2 0.00000000000000D+00 0.00000000000000D+00 242 1 4 1 2 -0.34443758010162D+00 -0.19559174275219D-17 243 2 4 1 2 0.17221879014129D+00 -0.23136094341199D-15 244 3 4 1 2 0.00000000000000D+00 0.00000000000000D+00 245 1 6 1 2 -0.58057523408313D+01 0.00000000000000D+00 246 2 6 1 2 0.00000000000000D+00 0.00000000000000D+00 247 3 6 1 2 0.00000000000000D+00 0.00000000000000D+00 248 1 1 2 2 -0.50234157213748D-01 0.14448196261881D-19 249 2 1 2 2 0.10046665913722D+00 -0.44851822443492D-16 250 3 1 2 2 0.00000000000000D+00 0.00000000000000D+00 251 1 2 2 2 -0.25057927308659D+01 0.00000000000000D+00 252 2 2 2 2 0.50116112248406D+01 0.00000000000000D+00 253 3 2 2 2 0.00000000000000D+00 0.00000000000000D+00 254 1 3 2 2 0.23837925191287D+01 -0.32233207605124D-16 255 2 3 2 2 -0.47676537532066D+01 -0.93213901277161D-15 256 3 3 2 2 0.00000000000000D+00 0.00000000000000D+00 257 1 4 2 2 0.17221253391359D+00 -0.23136094341199D-15 258 2 4 2 2 -0.34443758010162D+00 0.52223988466181D-16 259 3 4 2 2 0.00000000000000D+00 0.00000000000000D+00 260 1 6 2 2 0.00000000000000D+00 0.00000000000000D+00 261 2 6 2 2 -0.58058952784329D+01 0.00000000000000D+00 262 3 6 2 2 0.00000000000000D+00 0.00000000000000D+00 263 1 1 3 2 0.00000000000000D+00 0.00000000000000D+00 264 2 1 3 2 0.00000000000000D+00 0.00000000000000D+00 265 3 1 3 2 -0.27553868763415D+01 0.28546714860387D-16 266 1 2 3 2 0.00000000000000D+00 0.00000000000000D+00 267 2 2 3 2 0.00000000000000D+00 0.00000000000000D+00 268 3 2 3 2 0.16271388610549D+02 0.00000000000000D+00 269 1 3 3 2 0.00000000000000D+00 0.00000000000000D+00 270 2 3 3 2 0.00000000000000D+00 0.00000000000000D+00 271 3 3 3 2 -0.54594879686317D+01 -0.45892565916868D-14 272 1 4 3 2 0.00000000000000D+00 0.00000000000000D+00 273 2 4 3 2 0.00000000000000D+00 0.00000000000000D+00 274 3 4 3 2 -0.80567232460562D+01 -0.41747506055380D-14 275 1 6 3 2 -0.36892875638080D-03 0.00000000000000D+00 276 2 6 3 2 -0.34686603820622D-03 0.00000000000000D+00 277 3 6 3 2 -0.46335178623038D+01 0.00000000000000D+00 278 1 1 1 3 -0.34443758010162D+00 0.82009827920584D-15 279 2 1 1 3 0.17221879014129D+00 -0.11411183919112D-15 280 3 1 1 3 0.00000000000000D+00 0.00000000000000D+00 281 1 2 1 3 -0.47676537532066D+01 0.44673736878815D-15 282 2 2 1 3 0.23837925191287D+01 0.32233207605124D-16 283 3 2 1 3 0.00000000000000D+00 0.00000000000000D+00 284 1 3 1 3 0.50858913213669D+01 0.00000000000000D+00 285 2 3 1 3 -0.25427681308174D+01 0.00000000000000D+00 286 3 3 1 3 0.00000000000000D+00 0.00000000000000D+00 287 1 4 1 3 0.27668220159854D-01 0.12531294658537D-14 288 2 4 1 3 -0.13846259918125D-01 -0.13146923455487D-14 289 3 4 1 3 0.00000000000000D+00 0.00000000000000D+00 290 1 6 1 3 -0.10748620935622D+03 0.00000000000000D+00 291 2 6 1 3 0.00000000000000D+00 0.00000000000000D+00 292 3 6 1 3 0.00000000000000D+00 0.00000000000000D+00 293 1 1 2 3 0.17221253391359D+00 -0.11411183919112D-15 294 2 1 2 3 -0.34443758010162D+00 -0.13869441012349D-16 295 3 1 2 3 0.00000000000000D+00 0.00000000000000D+00 296 1 2 2 3 0.23838268765022D+01 0.32233207605124D-16 297 2 2 2 3 -0.47676537532066D+01 0.93213901277161D-15 298 3 2 2 3 0.00000000000000D+00 0.00000000000000D+00 299 1 3 2 3 -0.25427681308174D+01 0.00000000000000D+00 300 2 3 2 3 0.50858913213669D+01 0.00000000000000D+00 301 3 3 2 3 0.00000000000000D+00 0.00000000000000D+00 302 1 4 2 3 -0.13834110178029D-01 -0.13146923455487D-14 303 2 4 2 3 0.27668220159861D-01 0.20615961118798D-15 304 3 4 2 3 0.00000000000000D+00 0.00000000000000D+00 305 1 6 2 3 0.00000000000000D+00 0.00000000000000D+00 306 2 6 2 3 -0.10748679578919D+03 0.00000000000000D+00 307 3 6 2 3 0.00000000000000D+00 0.00000000000000D+00 308 1 1 3 3 0.00000000000000D+00 0.00000000000000D+00 309 2 1 3 3 0.00000000000000D+00 0.00000000000000D+00 310 3 1 3 3 -0.80567232460562D+01 -0.67723196481248D-14 311 1 2 3 3 0.00000000000000D+00 0.00000000000000D+00 312 2 2 3 3 0.00000000000000D+00 0.00000000000000D+00 313 3 2 3 3 -0.54594879686317D+01 0.45892565916868D-14 314 1 3 3 3 0.00000000000000D+00 0.00000000000000D+00 315 2 3 3 3 0.00000000000000D+00 0.00000000000000D+00 316 3 3 3 3 0.16219070090330D+02 0.00000000000000D+00 317 1 4 3 3 0.00000000000000D+00 0.00000000000000D+00 318 2 4 3 3 0.00000000000000D+00 0.00000000000000D+00 319 3 4 3 3 -0.27083774267528D+01 -0.54543486592300D-15 320 1 6 3 3 -0.47407283452596D-03 0.00000000000000D+00 321 2 6 3 3 -0.51423004706718D-03 0.00000000000000D+00 322 3 6 3 3 -0.10839079708602D+03 0.00000000000000D+00 323 1 1 1 4 -0.47676537532066D+01 0.11325691586535D-14 324 2 1 1 4 0.23838268765022D+01 0.30542744659931D-15 325 3 1 1 4 0.00000000000000D+00 0.00000000000000D+00 326 1 2 1 4 -0.34443758010162D+00 0.19559174275219D-17 327 2 2 1 4 0.17221253391359D+00 0.23136094341199D-15 328 3 2 1 4 0.00000000000000D+00 0.00000000000000D+00 329 1 3 1 4 0.27668220159854D-01 -0.12531294658537D-14 330 2 3 1 4 -0.13834110178029D-01 0.13146923455487D-14 331 3 3 1 4 0.00000000000000D+00 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0.00000000000000D+00 533 1 7 3 8 0.16749096183752D-04 0.00000000000000D+00 534 2 7 3 8 0.81233833149822D-05 0.00000000000000D+00 535 3 7 3 8 0.11207510405112D-04 0.00000000000000D+00 536 1 8 3 8 -0.47005567012946D-09 0.00000000000000D+00 537 2 8 3 8 0.48419012406604D-07 0.00000000000000D+00 538 3 8 3 8 0.12396575600915D+01 0.00000000000000D+00 539 540 List of bloks and their characteristics 541 542 Total energy - # elements : 1 543 544 1st derivatives - # elements : 18 545 546 2nd derivatives (non-stat.) - # elements : 351 547 qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0 548