小木虫 --- 500万硕博科研人员喜爱的学术科研平台
&&查看话题
结构优化一天了 好慢 大侠帮我看看好吗
很菜大侠帮我看看
ISTART = 0
ICHARG = 2
ENCUT = 450
EDIFF=1E-6
PREC = Accurate
EDIFFG=-0.05
上面是INCAR里的& &
Automatic generation
Monhkorst-Pack
0.0 0.0 0.0
这个是KPOINTS
计算一天多了&&还没有结果……
计算大概过程如下
entering main loop
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& &&&0.E+04& & 0.19087E+04& &-0.156& &0.129E+03
DAV:& &2& & -0.E+03& &-0.22893E+04& &-0.217& &0.314E+02
DAV:& &3& & -0.E+03& &-0.18705E+03& &-0.112& &0.933E+01
DAV:& &4& & -0.E+03& &-0.55605E+01& &-0.592& &0.186E+01
DAV:& &5& & -0.E+03& &-0.18974E+00& &-0.108& &0.312E+00& & 0.868E+01
DAV:& &6& & -0.E+03& & 0.30976E+03& &-0.655& &0.502E+01& & 0.273E+01
DAV:& &7& & -0.E+03& & 0.35728E+02& &-0.127& &0.217E+01& & 0.983E+00
DAV:& &8& & -0.E+03& & 0.32086E+01& &-0.188& &0.711E+00& & 0.285E+00
DAV:& &9& & -0.E+03& & 0.59657E+00& &-0.156& &0.264E+00& & 0.104E+00
DAV:&&10& & -0.E+03& & 0.17183E-02& &-0.287& &0.957E-01& & 0.674E-01
DAV:&&11& & -0.E+03& &-0.39776E-02& &-0.448& &0.467E-01& & 0.224E-01
DAV:&&12& & -0.E+03& &-0.80019E-02& &-0.783& &0.174E-01& & 0.940E-02
DAV:&&13& & -0.E+03& &-0.13365E-02& &-0.956& &0.801E-02& & 0.339E-02
DAV:&&14& & -0.E+03& &-0.18464E-03& &-0.211& &0.321E-02& & 0.194E-02
DAV:&&15& & -0.E+03& &-0.21562E-04& &-0.672& &0.209E-02& & 0.104E-02
DAV:&&16& & -0.E+03& &-0.10668E-06& &-0.171& &0.108E-02& & 0.373E-03
DAV:&&17& & -0.E+03& &-0.23581E-06& &-0.552& &0.509E-03
& &1 F= -. E0= -.&&d E =-.
curvature:& &0.00 expect dE= 0.000E+00 dE for cont linesearch&&0.000E+00
trial: gam= 0.00000 g(F)=&&0.165E+03 g(S)=&&0.300E+03 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=&&0.465E+03
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.32785E+03& &-0.280& &0.344E+02& & 0.844E+01
DAV:& &2& & -0.E+03& & 0.12449E+03& &-0.267& &0.113E+02& & 0.425E+01
DAV:& &3& & -0.E+03& & 0.58225E+02& &-0.396& &0.397E+01& & 0.131E+01
DAV:& &4& & -0.E+03& & 0.23387E+01& &-0.764& &0.166E+01& & 0.715E+00
DAV:& &5& & -0.E+03& & 0.14292E+01& &-0.996& &0.513E+00& & 0.253E+00
DAV:& &6& & -0.E+03& &-0.22985E-01& &-0.964& &0.195E+00& & 0.929E-01
DAV:& &7& & -0.E+03& &-0.41621E-01& &-0.176& &0.655E-01& & 0.310E-01
DAV:& &8& & -0.E+03& &-0.17720E-01& &-0.100& &0.226E-01& & 0.159E-01
DAV:& &9& & -0.E+03& &-0.93189E-02& &-0.596& &0.112E-01& & 0.717E-02
DAV:&&10& & -0.E+03& &-0.10390E-02& &-0.188& &0.572E-02& & 0.314E-02
DAV:&&11& & -0.E+03& &-0.11522E-03& &-0.136& &0.220E-02& & 0.148E-02
DAV:&&12& & -0.E+03& &-0.18195E-04& &-0.380& &0.991E-03& & 0.401E-03
DAV:&&13& & -0.E+03& &-0.12531E-05& &-0.263& &0.373E-03& & 0.151E-03
DAV:&&14& & -0.E+03& &-0.11419E-06& &-0.722& &0.182E-03
& &2 F= -. E0= -.&&d E =-.
trial-energy change: -141. .order -217.4.870924& &30.566859
step:& &0.7821(harm=&&0.9383)&&dis= 0.29877&&next Energy=&&-369.617681 (dE=-0.146E+03)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.18815E+02& &-0.148& &0.815E+01& & 0.178E+01
DAV:& &2& & -0.E+03& & 0.11432E+02& &-0.412& &0.163E+01& & 0.872E+00
DAV:& &3& & -0.E+03& & 0.32610E+01& &-0.120& &0.761E+00& & 0.356E+00
DAV:& &4& & -0.E+03& & 0.18112E+00& &-0.348& &0.355E+00& & 0.190E+00
DAV:& &5& & -0.E+03& & 0.18716E+00& &-0.728& &0.169E+00& & 0.391E-01
DAV:& &6& & -0.E+03& &-0.38457E-02& &-0.608& &0.542E-01& & 0.329E-01
DAV:& &7& & -0.E+03& & 0.12448E-02& &-0.512& &0.155E-01& & 0.130E-01
DAV:& &8& & -0.E+03& &-0.12223E-03& &-0.248& &0.102E-01& & 0.397E-02
DAV:& &9& & -0.E+03& &-0.13088E-03& &-0.264& &0.319E-02& & 0.316E-02
DAV:&&10& & -0.E+03& &-0.20592E-04& &-0.812& &0.171E-02& & 0.138E-02
DAV:&&11& & -0.E+03& &-0.10983E-05& &-0.268& &0.101E-02& & 0.406E-03
DAV:&&12& & -0.E+03& &-0.66240E-06& &-0.584& &0.454E-03
& &3 F= -. E0= -.&&d E =-.
curvature:& &2.54 expect dE= 0.158E+04 dE for cont linesearch&&0.716E+00
trial: gam= 1.36593 g(F)=&&0.554E+03 g(S)=&&0.699E+02 ort =-0.114E+02 (trialstep = 0.305E+00)
search vector abs. value=&&0.146E+04
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.39019E+02& &-0.912& &0.231E+02& & 0.416E+01
DAV:& &2& & -0.E+03& &-0.48269E+01& &-0.155& &0.675E+01& & 0.201E+01
DAV:& &3& & -0.E+03& & 0.91185E+01& &-0.652& &0.168E+01& & 0.101E+01
DAV:& &4& & -0.E+03& & 0.21445E+01& &-0.164& &0.762E+00& & 0.306E+00
DAV:& &5& & -0.E+03& & 0.37462E-01& &-0.160& &0.266E+00& & 0.153E+00
DAV:& &6& & -0.E+03& &-0.50806E-02& &-0.192& &0.738E-01& & 0.617E-01
DAV:& &7& & -0.E+03& &-0.20078E-01& &-0.275& &0.308E-01& & 0.153E-01
DAV:& &8& & -0.E+03& &-0.56331E-02& &-0.432& &0.136E-01& & 0.923E-02
DAV:& &9& & -0.E+03& &-0.34879E-02& &-0.266& &0.737E-02& & 0.463E-02
DAV:&&10& & -0.E+03& &-0.57812E-03& &-0.432& &0.343E-02& & 0.185E-02
DAV:&&11& & -0.E+03& &-0.52925E-04& &-0.828& &0.170E-02& & 0.990E-03
DAV:&&12& & -0.E+03& &-0.30532E-05& &-0.188& &0.715E-03& & 0.251E-03
DAV:&&13& & -0.E+03& &-0.72254E-06& &-0.148& &0.240E-03
& &4 F= -. E0= -.&&d E =-.
trial-energy change:&&-32. .order&&-55.5.171993& &73.240386
step:& &0.1781(harm=&&0.2183)&&dis= 0.13839&&next Energy=&&-418.722375 (dE=-0.495E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.22227E+02& &-0.104& &0.985E+01& & 0.167E+01
DAV:& &2& & -0.E+03& & 0.65916E+01& &-0.760& &0.196E+01& & 0.612E+00
DAV:& &3& & -0.E+03& & 0.11298E+01& &-0.594& &0.543E+00& & 0.264E+00
DAV:& &4& & -0.E+03& & 0.14843E+00& &-0.116& &0.226E+00& & 0.100E+00
DAV:& &5& & -0.E+03& & 0.13453E-01& &-0.119& &0.842E-01& & 0.404E-01
DAV:& &6& & -0.E+03& & 0.17605E-02& &-0.248& &0.366E-01& & 0.215E-01
DAV:& &7& & -0.E+03& & 0.37865E-03& &-0.415& &0.134E-01& & 0.516E-02
DAV:& &8& & -0.E+03& &-0.78670E-04& &-0.432& &0.427E-02& & 0.277E-02
DAV:& &9& & -0.E+03& &-0.50992E-04& &-0.857& &0.202E-02& & 0.942E-03
DAV:&&10& & -0.E+03& &-0.56683E-05& &-0.172& &0.799E-03& & 0.538E-03
DAV:&&11& & -0.E+03& &-0.53856E-05& &-0.601& &0.492E-03& & 0.397E-03
DAV:&&12& & -0.E+03& &-0.24181E-06& &-0.264& &0.323E-03
& &5 F= -. E0= -.&&d E =-.
curvature:&&-0.21 expect dE=-0.468E+01 dE for cont linesearch -0.180E-01
ZBRENT: interpolating
opt :& &0.1749&&next Energy=&&-416.200945 (dE=-0.469E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.40216E-01& &-0.190& &0.268E+00& & 0.701E-01
DAV:& &2& & -0.E+03& & 0.13488E-01& &-0.712& &0.577E-01& & 0.211E-01
DAV:& &3& & -0.E+03& & 0.10951E-02& &-0.482& &0.179E-01& & 0.103E-01
DAV:& &4& & -0.E+03& & 0.21902E-03& &-0.284& &0.919E-02& & 0.341E-02
DAV:& &5& & -0.E+03& & 0.92672E-05& &-0.391& &0.404E-02& & 0.160E-02
DAV:& &6& & -0.E+03& & 0.20743E-05& &-0.312& &0.134E-02& & 0.721E-03
DAV:& &7& & -0.E+03& & 0.14781E-06& &-0.495& &0.436E-03
& &6 F= -. E0= -.&&d E =-.
curvature:&&-0.21 expect dE=-0.486E+01 dE for cont linesearch -0.639E-02
ZBRENT: interpolating
opt :& &0.1702&&next Energy=&&-416.223584 (dE=-0.470E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.41355E-01& &-0.290& &0.381E+00& & 0.103E+00
DAV:& &2& & -0.E+03& & 0.28708E-01& &-0.112& &0.835E-01& & 0.313E-01
DAV:& &3& & -0.E+03& & 0.24556E-02& &-0.166& &0.264E-01& & 0.149E-01
DAV:& &4& & -0.E+03& & 0.44853E-03& &-0.408& &0.135E-01& & 0.511E-02
DAV:& &5& & -0.E+03& & 0.24729E-04& &-0.783& &0.602E-02& & 0.237E-02
DAV:& &6& & -0.E+03& & 0.47522E-05& &-0.720& &0.206E-02& & 0.103E-02
DAV:& &7& & -0.E+03& & 0.19092E-06& &-0.163& &0.663E-03& & 0.368E-03
DAV:& &8& & -0.E+03& & 0.32514E-07& &-0.10850E-06& &894& &0.297E-03
& &7 F= -. E0= -.&&d E =-.
curvature:&&-0.51 expect dE=-0.124E+02 dE for cont linesearch -0.495E-06
trial: gam=-0.00638 g(F)=&&0.138E+02 g(S)=&&0.105E+02 ort =-0.376E-01 (trialstep = 0.278E+00)
search vector abs. value=&&0.243E+02
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.96367E+01& &-0.180& &0.250E+01& & 0.778E+00
DAV:& &2& & -0.E+03& & 0.19858E+01& &-0.728& &0.512E+00& & 0.220E+00
DAV:& &3& & -0.E+03& & 0.83838E-01& &-0.523& &0.165E+00& & 0.112E+00
DAV:& &4& & -0.E+03& & 0.25533E-01& &-0.979& &0.657E-01& & 0.383E-01
DAV:& &5& & -0.E+03& & 0.12803E-02& &-0.164& &0.247E-01& & 0.117E-01
DAV:& &6& & -0.E+03& & 0.22015E-04& &-0.124& &0.917E-02& & 0.559E-02
DAV:& &7& & -0.E+03& &-0.23258E-04& &-0.224& &0.387E-02& & 0.174E-02
DAV:& &8& & -0.E+03& &-0.11144E-04& &-0.624& &0.172E-02& & 0.871E-03
DAV:& &9& & -0.E+03& &-0.22626E-05& &-0.880& &0.664E-03& & 0.373E-03
DAV:&&10& & -0.E+03& &-0.28448E-05& &-0.322& &0.346E-03& & 0.163E-03
DAV:&&11& & -0.E+03& &-0.35506E-06& &-0.508& &0.148E-03
& &8 F= -. E0= -.&&d E =-.
trial-energy change:& &-7. .order& &-7.264152& &-6.729064& &-7.799239
step:& &0.8332(harm=&&1.1109)&&dis= 0.09915&&next Energy=&&-433.765728 (dE=-0.175E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.21318E+02& &-0.480& &0.502E+01& & 0.126E+01
DAV:& &2& & -0.E+03& & 0.59387E+01& &-0.228& &0.917E+00& & 0.441E+00
DAV:& &3& & -0.E+03& & 0.58924E+00& &-0.276& &0.323E+00& & 0.204E+00
DAV:& &4& & -0.E+03& & 0.11884E+00& &-0.412& &0.137E+00& & 0.675E-01
DAV:& &5& & -0.E+03& & 0.13759E-01& &-0.752& &0.549E-01& & 0.254E-01
DAV:& &6& & -0.E+03& &-0.38275E-03& &-0.116& &0.254E-01& & 0.105E-01
DAV:& &7& & -0.E+03& &-0.25490E-04& &-0.216& &0.919E-02& & 0.444E-02
DAV:& &8& & -0.E+03& &-0.23313E-03& &-0.224& &0.377E-02& & 0.183E-02
DAV:& &9& & -0.E+03& &-0.66773E-04& &-0.122& &0.207E-02& & 0.147E-02
DAV:&&10& & -0.E+03& &-0.15923E-05& &-0.288& &0.113E-02& & 0.486E-03
DAV:&&11& & -0.E+03& &-0.32115E-05& &-0.726& &0.538E-03& & 0.193E-03
DAV:&&12& & -0.E+03& &-0.50681E-07& &-0.456& &0.147E-03
& &9 F= -. E0= -.&&d E =-.
curvature:&&-0.55 expect dE=-0.223E+02 dE for cont linesearch -0.108E+02
ZBRENT: increasing intervall
opt :& &1.9441&&next Energy=&&-455.912513 (dE=-0.397E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.20060E+02& &-0.104& &0.101E+02& & 0.174E+01
DAV:& &2& & -0.E+03& & 0.10538E+02& &-0.572& &0.185E+01& & 0.100E+01
DAV:& &3& & -0.E+03& & 0.39651E+01& &-0.264& &0.989E+00& & 0.417E+00
DAV:& &4& & -0.E+03& & 0.32903E+00& &-0.448& &0.431E+00& & 0.170E+00
DAV:& &5& & -0.E+03& & 0.15395E+00& &-0.572& &0.160E+00& & 0.435E-01
DAV:& &6& & -0.E+03& &-0.22379E-02& &-0.536& &0.497E-01& & 0.216E-01
DAV:& &7& & -0.E+03& &-0.15883E-02& &-0.164& &0.240E-01& & 0.115E-01
DAV:& &8& & -0.E+03& &-0.81325E-04& &-0.244& &0.121E-01& & 0.765E-02
DAV:& &9& & -0.E+03& &-0.76938E-03& &-0.156& &0.775E-02& & 0.354E-02
DAV:&&10& & -0.E+03& &-0.13787E-03& &-0.244& &0.340E-02& & 0.212E-02
DAV:&&11& & -0.E+03& &-0.13738E-04& &-0.500& &0.150E-02& & 0.507E-03
DAV:&&12& & -0.E+03& &-0.35182E-05& &-0.804& &0.557E-03& & 0.238E-03
DAV:&&13& & -0.E+03& &-0.43962E-06& &-0.664& &0.176E-03
&&10 F= -. E0= -.&&d E =-.
curvature:&&-0.88 expect dE=-0.141E+03 dE for cont linesearch -0.884E+01
ZBRENT: bracketing found
ZBRENT: interpolating
opt :& &1.4826&&next Energy=&&-447.088364 (dE=-0.309E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.60159E+01& &-0.304& &0.434E+01& & 0.823E+00
DAV:& &2& & -0.E+03& & 0.23456E+01& &-0.136& &0.768E+00& & 0.400E+00
DAV:& &3& & -0.E+03& & 0.51279E+00& &-0.136& &0.289E+00& & 0.152E+00
DAV:& &4& & -0.E+03& & 0.45588E-01& &-0.348& &0.117E+00& & 0.513E-01
DAV:& &5& & -0.E+03& & 0.49672E-02& &-0.416& &0.430E-01& & 0.156E-01
DAV:& &6& & -0.E+03& &-0.84680E-03& &-0.500& &0.167E-01& & 0.752E-02
DAV:& &7& & -0.E+03& &-0.48370E-03& &-0.859& &0.568E-02& & 0.333E-02
DAV:& &8& & -0.E+03& &-0.14352E-03& &-0.168& &0.323E-02& & 0.165E-02
DAV:& &9& & -0.E+03& &-0.10189E-03& &-0.137& &0.185E-02& & 0.124E-02
DAV:&&10& & -0.E+03& &-0.51070E-05& &-0.380& &0.124E-02& & 0.610E-03
DAV:&&11& & -0.E+03& &-0.27980E-06& &-0.843& &0.674E-03
&&11 F= -. E0= -.&&d E =-.
curvature:&&-0.36 expect dE=-0.270E+02 dE for cont linesearch -0.850E-01
trial: gam= 2.99638 g(F)=&&0.750E+02 g(S)=&&0.618E-01 ort = 0.240E+01 (trialstep = 0.410E-01)
search vector abs. value=&&0.308E+03
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.33426E+01& &-0.312& &0.134E+01& & 0.185E+00
DAV:& &2& & -0.E+03& & 0.10668E+00& &-0.712& &0.194E+00& & 0.996E-01
DAV:& &3& & -0.E+03& & 0.35453E-01& &-0.180& &0.797E-01& & 0.346E-01
DAV:& &4& & -0.E+03& & 0.11442E-02& &-0.219& &0.344E-01& & 0.163E-01
DAV:& &5& & -0.E+03& & 0.11696E-02& &-0.575& &0.151E-01& & 0.369E-02
DAV:& &6& & -0.E+03& &-0.69506E-04& &-0.607& &0.518E-02& & 0.247E-02
DAV:& &7& & -0.E+03& &-0.37649E-04& &-0.648& &0.181E-02& & 0.948E-03
DAV:& &8& & -0.E+03& &-0.66925E-05& &-0.288& &0.953E-03& & 0.397E-03
DAV:& &9& & -0.E+03& &-0.55660E-05& &-0.647& &0.395E-03& & 0.201E-03
DAV:&&10& & -0.E+03& &-0.14753E-06& &-0.712& &0.182E-03
&&12 F= -. E0= -.&&d E =-.
ZBRENT: can't locate minimum, use default step
trial-energy change:& &-3. .order& &-3.187485& &-3.370878& &-3.004092
step:& &0.1639(harm=&&0.3765)&&dis= 0.06379&&next Energy=&&-457.024692 (dE=-0.104E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.83648E+01& &-0.212& &0.400E+01& & 0.518E+00
DAV:& &2& & -0.E+03& & 0.71551E+00& &-0.636& &0.589E+00& & 0.304E+00
DAV:& &3& & -0.E+03& & 0.33933E+00& &-0.104& &0.254E+00& & 0.103E+00
DAV:& &4& & -0.E+03& & 0.82339E-02& &-0.308& &0.119E+00& & 0.558E-01
DAV:& &5& & -0.E+03& & 0.15355E-01& &-0.556& &0.510E-01& & 0.105E-01
DAV:& &6& & -0.E+03& &-0.70851E-03& &-0.699& &0.160E-01& & 0.719E-02
DAV:& &7& & -0.E+03& &-0.36168E-03& &-0.632& &0.521E-02& & 0.301E-02
DAV:& &8& & -0.E+03& &-0.72017E-04& &-0.283& &0.287E-02& & 0.133E-02
DAV:& &9& & -0.E+03& &-0.59849E-04& &-0.452& &0.127E-02& & 0.986E-03
DAV:&&10& & -0.E+03& &-0.18394E-05& &-0.128& &0.682E-03& & 0.326E-03
DAV:&&11& & -0.E+03& &-0.82949E-06& &-0.212& &0.327E-03
&&13 F= -. E0= -.&&d E =-.
curvature:&&-0.42 expect dE=-0.257E+02 dE for cont linesearch -0.293E+01
ZBRENT: increasing intervall
opt :& &0.4097&&next Energy=&&-461.807412 (dE=-0.152E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.92800E+01& &-0.132& &0.799E+01& & 0.930E+00
DAV:& &2& & -0.E+03& & 0.12888E+01& &-0.300& &0.131E+01& & 0.649E+00
DAV:& &3& & -0.E+03& & 0.16237E+01& &-0.872& &0.612E+00& & 0.238E+00
DAV:& &4& & -0.E+03& & 0.10553E+00& &-0.111& &0.275E+00& & 0.101E+00
DAV:& &5& & -0.E+03& & 0.42093E-01& &-0.180& &0.903E-01& & 0.242E-01
DAV:& &6& & -0.E+03& &-0.17330E-02& &-0.123& &0.292E-01& & 0.131E-01
DAV:& &7& & -0.E+03& &-0.14268E-02& &-0.600& &0.149E-01& & 0.796E-02
DAV:& &8& & -0.E+03& &-0.35328E-03& &-0.991& &0.640E-02& & 0.461E-02
DAV:& &9& & -0.E+03& &-0.37816E-03& &-0.524& &0.419E-02& & 0.182E-02
DAV:&&10& & -0.E+03& &-0.33401E-04& &-0.307& &0.133E-02& & 0.853E-03
DAV:&&11& & -0.E+03& &-0.93829E-05& &-0.144& &0.785E-03& & 0.366E-03
DAV:&&12& & -0.E+03& &-0.39949E-06& &-0.200& &0.388E-03
&&14 F= -. E0= -.&&d E =-.
curvature:&&-0.68 expect dE=-0.483E+02 dE for cont linesearch -0.746E-01
trial: gam= 0.37396 g(F)=&&0.582E+02 g(S)=&&0.130E+02 ort = 0.582E+01 (trialstep = 0.115E+00)
search vector abs. value=&&0.119E+03
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.75013E+01& &-0.196& &0.322E+01& & 0.324E+00
DAV:& &2& & -0.E+03& & 0.23194E+00& &-0.332& &0.478E+00& & 0.202E+00
DAV:& &3& & -0.E+03& & 0.13660E+00& &-0.772& &0.211E+00& & 0.461E-01
DAV:& &4& & -0.E+03& &-0.59598E-02& &-0.274& &0.976E-01& & 0.297E-01
DAV:& &5& & -0.E+03& & 0.14169E-02& &-0.180& &0.268E-01& & 0.110E-01
DAV:& &6& & -0.E+03& & 0.53972E-04& &-0.171& &0.996E-02& & 0.674E-02
DAV:& &7& & -0.E+03& &-0.40791E-04& &-0.699& &0.601E-02& & 0.388E-02
DAV:& &8& & -0.E+03& & 0.50968E-04& &-0.288& &0.411E-02& & 0.122E-02
DAV:& &9& & -0.E+03& &-0.15445E-04& &-0.663& &0.169E-02& & 0.542E-03
DAV:&&10& & -0.E+03& &-0.54423E-05& &-0.932& &0.634E-03& & 0.495E-03
DAV:&&11& & -0.E+03& &-0.23398E-05& &-0.595& &0.591E-03& & 0.168E-03
DAV:&&12& & -0.E+03& &-0.19718E-06& &-0.864& &0.237E-03
&&15 F= -. E0= -.&&d E =-.
trial-energy change:& &-7. .order& &-7.147445& &-8.419326& &-5.875565
step:& &0.3797(harm=&&0.3797)&&dis= 0.13084&&next Energy=&&-477.245762 (dE=-0.139E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.86279E+01& &-0.901& &0.732E+01& & 0.736E+00
DAV:& &2& & -0.E+03& & 0.79934E+00& &-0.232& &0.123E+01& & 0.468E+00
DAV:& &3& & -0.E+03& & 0.71743E+00& &-0.388& &0.451E+00& & 0.124E+00
DAV:& &4& & -0.E+03& &-0.30306E-01& &-0.816& &0.187E+00& & 0.684E-01
DAV:& &5& & -0.E+03& & 0.64930E-02& &-0.520& &0.517E-01& & 0.270E-01
DAV:& &6& & -0.E+03& & 0.79369E-03& &-0.848& &0.209E-01& & 0.134E-01
DAV:& &7& & -0.E+03& &-0.44042E-04& &-0.104& &0.962E-02& & 0.641E-02
DAV:& &8& & -0.E+03& & 0.62326E-04& &-0.598& &0.553E-02& & 0.210E-02
DAV:& &9& & -0.E+03& &-0.69492E-04& &-0.111& &0.272E-02& & 0.117E-02
DAV:&&10& & -0.E+03& &-0.36841E-04& &-0.176& &0.744E-03& & 0.695E-03
DAV:&&11& & -0.E+03& &-0.90127E-05& &-0.992& &0.645E-03& & 0.347E-03
DAV:&&12& & -0.E+03& &-0.89118E-06& &-0.104& &0.355E-03
&&16 F= -. E0= -.&&d E =-.
curvature:&&-0.31 expect dE=-0.126E+02 dE for cont linesearch -0.295E-01
trial: gam= 0.56730 g(F)=&&0.400E+02 g(S)=&&0.114E+01 ort = 0.338E+01 (trialstep = 0.168E+00)
search vector abs. value=&&0.831E+02
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.59489E+01& &-0.220& &0.357E+01& & 0.399E+00
DAV:& &2& & -0.E+03& & 0.25423E+00& &-0.540& &0.584E+00& & 0.256E+00
DAV:& &3& & -0.E+03& & 0.23516E+00& &-0.164& &0.249E+00& & 0.500E-01
DAV:& &4& & -0.E+03& &-0.10967E-01& &-0.201& &0.106E+00& & 0.301E-01
DAV:& &5& & -0.E+03& & 0.10817E-02& &-0.952& &0.218E-01& & 0.132E-01
DAV:& &6& & -0.E+03& & 0.15053E-03& &-0.100& &0.794E-02& & 0.446E-02
DAV:& &7& & -0.E+03& &-0.13661E-04& &-0.180& &0.249E-02& & 0.205E-02
DAV:& &8& & -0.E+03& &-0.93831E-05& &-0.711& &0.197E-02& & 0.693E-03
DAV:& &9& & -0.E+03& &-0.98852E-05& &-0.132& &0.836E-03& & 0.433E-03
DAV:&&10& & -0.E+03& &-0.62670E-05& &-0.687& &0.540E-03& & 0.236E-03
DAV:&&11& & -0.E+03& &-0.18757E-06& &-0.128& &0.293E-03
&&17 F= -. E0= -.&&d E =-.
trial-energy change:& &-5. .order& &-5.433670& &-7.218976& &-3.648364
step:& &0.3214(harm=&&0.3390)&&dis= 0.08451&&next Energy=&&-484.752891 (dE=-0.717E+01)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.20454E+01& &-0.120& &0.328E+01& & 0.369E+00
DAV:& &2& & -0.E+03& & 0.21346E+00& &-0.448& &0.536E+00& & 0.237E+00
DAV:& &3& & -0.E+03& & 0.20230E+00& &-0.948& &0.234E+00& & 0.436E-01
DAV:& &4& & -0.E+03& &-0.10154E-01& &-0.238& &0.994E-01& & 0.272E-01
DAV:& &5& & -0.E+03& & 0.73762E-03& &-0.784& &0.202E-01& & 0.123E-01
DAV:& &6& & -0.E+03& & 0.13760E-03& &-0.107& &0.691E-02& & 0.410E-02
DAV:& &7& & -0.E+03& &-0.26153E-05& &-0.176& &0.245E-02& & 0.178E-02
DAV:& &8& & -0.E+03& & 0.27628E-05& &-0.532& &0.181E-02& & 0.506E-03
DAV:& &9& & -0.E+03& &-0.53937E-05& &-0.892& &0.618E-03& & 0.389E-03
DAV:&&10& & -0.E+03& &-0.25564E-05& &-0.304& &0.454E-03& & 0.186E-03
DAV:&&11& & -0.E+03& &-0.20987E-06& &-0.724& &0.235E-03
&&18 F= -. E0= -.&&d E =-.
curvature:&&-0.32 expect dE=-0.132E+02 dE for cont linesearch -0.599E-02
trial: gam= 1.04968 g(F)=&&0.371E+02 g(S)=&&0.358E+01 ort =-0.124E+01 (trialstep = 0.127E+00)
search vector abs. value=&&0.130E+03
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.50301E+01& &-0.120& &0.313E+01& & 0.295E+00
DAV:& &2& & -0.E+03& &-0.25359E-02& &-0.480& &0.491E+00& & 0.193E+00
DAV:& &3& & -0.E+03& & 0.12574E+00& &-0.404& &0.167E+00& & 0.436E-01
DAV:& &4& & -0.E+03& &-0.27172E-02& &-0.122& &0.694E-01& & 0.236E-01
DAV:& &5& & -0.E+03& & 0.75132E-03& &-0.964& &0.199E-01& & 0.111E-01
DAV:& &6& & -0.E+03& & 0.10356E-03& &-0.143& &0.723E-02& & 0.466E-02
DAV:& &7& & -0.E+03& &-0.45227E-04& &-0.392& &0.361E-02& & 0.243E-02
DAV:& &8& & -0.E+03& &-0.40662E-04& &-0.115& &0.279E-02& & 0.112E-02
DAV:& &9& & -0.E+03& &-0.46105E-04& &-0.468& &0.135E-02& & 0.940E-03
DAV:&&10& & -0.E+03& &-0.88218E-05& &-0.168& &0.744E-03& & 0.376E-03
DAV:&&11& & -0.E+03& &-0.10997E-05& &-0.532& &0.503E-03& & 0.188E-03
DAV:&&12& & -0.E+03& & 0.10201E-06& &-0.516& &0.200E-03
&&19 F= -. E0= -.&&d E =-.
ZBRENT: can't locate minimum, use default step
trial-energy change:& &-4. .order& &-4.884665& &-5.010798& &-4.758532
step:& &0.5088(harm=&&2.5265)&&dis= 0.17289&&next Energy=&&-534.457645 (dE=-0.498E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.10000E+02& &-0.128& &0.926E+01& & 0.944E+00
DAV:& &2& & -0.E+03& &-0.16220E+01& &-0.536& &0.185E+01& & 0.638E+00
DAV:& &3& & -0.E+03& & 0.11656E+01& &-0.472& &0.517E+00& & 0.215E+00
DAV:& &4& & -0.E+03& & 0.80285E-01& &-0.896& &0.204E+00& & 0.837E-01
DAV:& &5& & -0.E+03& & 0.16289E-01& &-0.132& &0.759E-01& & 0.324E-01
DAV:& &6& & -0.E+03& & 0.32379E-03& &-0.196& &0.284E-01& & 0.179E-01
DAV:& &7& & -0.E+03& &-0.71383E-03& &-0.467& &0.134E-01& & 0.778E-02
DAV:& &8& & -0.E+03& &-0.31471E-03& &-0.164& &0.826E-02& & 0.318E-02
DAV:& &9& & -0.E+03& &-0.56909E-03& &-0.511& &0.443E-02& & 0.322E-02
DAV:&&10& & -0.E+03& &-0.11241E-03& &-0.164& &0.274E-02& & 0.645E-03
DAV:&&11& & -0.E+03& &-0.17507E-04& &-0.288& &0.111E-02& & 0.506E-03
DAV:&&12& & -0.E+03& &-0.23869E-05& &-0.392& &0.419E-03& & 0.156E-03
DAV:&&13& & -0.E+03& &-0.23703E-06& &-0.846& &0.218E-03
&&20 F= -. E0= -.&&d E =-.
curvature:&&-1.22 expect dE=-0.622E+02 dE for cont linesearch -0.107E+01
ZBRENT: extrapolating
opt :& &0.6611&&next Energy=&&-500.775592 (dE=-0.161E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.22044E+00& &-0.236& &0.387E+01& & 0.392E+00
DAV:& &2& & -0.E+03& & 0.45970E-01& &-0.620& &0.657E+00& & 0.258E+00
DAV:& &3& & -0.E+03& & 0.21827E+00& &-0.980& &0.248E+00& & 0.596E-01
DAV:& &4& & -0.E+03& & 0.91601E-03& &-0.267& &0.111E+00& & 0.361E-01
DAV:& &5& & -0.E+03& & 0.18352E-02& &-0.324& &0.398E-01& & 0.158E-01
DAV:& &6& & -0.E+03& & 0.28868E-03& &-0.328& &0.149E-01& & 0.975E-02
DAV:& &7& & -0.E+03& &-0.57259E-04& &-0.280& &0.101E-01& & 0.643E-02
DAV:& &8& & -0.E+03& & 0.12597E-03& &-0.615& &0.654E-02& & 0.187E-02
DAV:& &9& & -0.E+03& &-0.71315E-04& &-0.227& &0.306E-02& & 0.132E-02
DAV:&&10& & -0.E+03& &-0.33032E-04& &-0.384& &0.114E-02& & 0.983E-03
DAV:&&11& & -0.E+03& & 0.10468E-05& &-0.107& &0.838E-03& & 0.350E-03
DAV:&&12& & -0.E+03& &-0.87951E-06& &-0.356& &0.419E-03
&&21 F= -. E0= -.&&d E =-.
curvature:&&-0.93 expect dE=-0.540E+02 dE for cont linesearch -0.118E+01
ZBRENT: bracketing found
ZBRENT: interpolating
opt :& &0.5779&&next Energy=&&-500.331816 (dE=-0.156E+02)
bond charge predicted
& && & N& && & E& && && && && && && &dE& && && && & d eps& && & ncg& &&&rms& && && & rms(c)
DAV:& &1& & -0.E+03& &-0.56128E+00& &-0.736& &0.214E+01& & 0.210E+00
DAV:& &2& & -0.E+03& & 0.26244E-01& &-0.144& &0.331E+00& & 0.141E+00
DAV:& &3& & -0.E+03& & 0.68456E-01& &-0.304& &0.141E+00& & 0.322E-01
DAV:& &4& & -0.E+03& & 0.13659E-03& &-0.883& &0.704E-01& & 0.226E-01
DAV:& &5& & -0.E+03& & 0.96337E-03& &-0.156& &0.274E-01& & 0.859E-02
DAV:& &6& & -0.E+03& & 0.17326E-04& &-0.228& &0.123E-01& & 0.564E-02
DAV:& &7& & -0.E+03& &-0.94010E-05& &-0.840& &0.663E-02& & 0.395E-02
DAV:& &8& & -0.E+03& & 0.58063E-04& &-0.323& &0.450E-02& & 0.111E-02
DAV:& &9& & -0.E+03& &-0.21587E-04& &-0.727& &0.196E-02& & 0.597E-03
DAV:&&10& & -0.E+03& &-0.66574E-05& &-0.104& &0.850E-03& & 0.690E-03
DAV:&&11& & -0.E+03& & 0.36739E-06& &-0.195& &0.860E-03& & 0.195E-03
DAV:&&12& & -0.E+03& &-0.14531E-06& &-0.151& &0.355E-03
&&还在继续…… 大侠们 这个过程有不合适的地方吗&&
我还想问下&&这个收敛的标准是free energy TOTEN之间的变化小于设置的EDIFF吗？
OUTCAR中的free energy TOTEN从
Iteration& & 1(& &1)&&9 eV& &
Iteration& & 1(& &2)& &-380. eV& &
Iteration& & 1(& &3)& & -567. eV
Iteration& & 1(& &6)& &-263. eV
Iteration& & 2(& &1)& &-551. eV
Iteration& & 2(& &2)& &-427. eV
Iteration& & 2(& &3)& &-369. eV
Iteration& & 4(& &1)& &-408. eV
…………………………
Iteration& &25(& &9)& &-515. eV
这个过程free energy TOTEN感觉在一直来来回回&&这正常吗
恩 大侠 收敛后是不是应该照这样多优化几次就可以了？
直接copy CONTCAR ，需要改POSCAR 么？selective 删掉？
可以先1X1X3试一下
谢谢&&Z方向是大点&&今天终于优化完了
谢谢& &今天优化完了终于
……这个 我参考文献上的设置……
请问这个改成IBRION=1是因为“ZBRENT: extrapolating”这句话吗？
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