# spin-polarized collinear calculation
vasp_rm
cp INCAR.ispin2 INCAR
mpirun -np 4 vasp_std
cp CHGCAR CHGCAR.ispin2
cp OUTCAR OUTCAR.ispin2
rm WAVECAR

# phi=0
declare -a saxis=(
"SAXIS= 0.5626772625617759 0.5626772625617759 0.6056307426080456   # theta=  0 "
"SAXIS= 0.5978601694824203 0.5978601694824203 0.5339723171597044   # theta=  5 "
"SAXIS= 0.6284929995154631 0.6284929995154631 0.4582500399564773   # theta=  10 "
"SAXIS= 0.6543426183277444 0.6543426183277444 0.379040203250242   # theta=  15 "
"SAXIS= 0.6752122947116761 0.6752122947116761 0.29694564172654014   # theta=  20 "
"SAXIS= 0.6909431978285214 0.6909431978285214 0.21259114456861852   # theta=  25 "
"SAXIS= 0.701415606006982 0.701415606006982 0.12661870043448697   # theta=  30 "
"SAXIS= 0.706549817897407 0.706549817897407 0.039682611535587275   # theta=  35 "
"SAXIS= 0.7063067590471882 0.7063067590471882 -0.04755548599811423   # theta=  40 "
"SAXIS= 0.7006882792809389 0.7006882792809389 -0.13443165756858255   # theta=  45 "
"SAXIS= 0.689737138622211 0.689737138622211 -0.22028472305289984   # theta=  50 "
"SAXIS= 0.6735366818638969 0.6735366818638969 -0.3044612887832321   # theta=  55 "
"SAXIS= 0.6522102042640306 0.6522102042640306 -0.3863207202671715   # theta=  60 "
"SAXIS= 0.6259200131944265 0.6259200131944265 -0.46524001780304913   # theta=  65 "
"SAXIS= 0.5948661928835755 0.5948661928835755 -0.5406185578838422   # theta=  70 "
"SAXIS= 0.5592850816548526 0.5592850816548526 -0.6118826643047289   # theta=  75 "
"SAXIS= 0.5194474732491708 0.5194474732491708 -0.6784899741854025   # theta=  80 "
"SAXIS= 0.47565655592110295 0.47565655592110295 -0.7399335656790775   # theta=  85 "
"SAXIS= 0.4282456049931944 0.4282456049931944 -0.7957458159538323   # theta=  90 "
"SAXIS= 0.37757544642952146 0.37757544642952146 -0.8455019600847179   # theta=  95 "
"SAXIS= 0.32403171073223197 0.32403171073223197 -0.8888233237713169   # theta=  100 "
"SAXIS= 0.26802189806057375 0.26802189806057375 -0.9253802052778198   # theta=  105 "
"SAXIS= 0.2099722769086278 0.2099722769086278 -0.9548943846623136   # theta=  110 "
"SAXIS= 0.15032463994467993 0.15032463994467993 -0.9771412411985333   # theta=  115 "
"SAXIS= 0.08953294170225376 0.08953294170225376 -0.9919514628752192   # theta=  120 "
"SAXIS= 0.028059843712005143 0.028059843712005143 -0.9992123349627554   # theta=  125 "
"SAXIS= -0.03362680663188873 -0.03362680663188873 -0.9988685978403212   # theta=  130 "
"SAXIS= -0.09505753667289296 -0.09505753667289296 -0.9909228675549725   # theta=  135 "
"SAXIS= -0.15576482146250653 -0.15576482146250653 -0.9754356159119439   # theta=  140 "
"SAXIS= -0.21528664190741975 -0.21528664190741975 -0.9525247102476972   # theta=  145 "
"SAXIS= -0.27317000101378897 -0.27317000101378897 -0.9223645163883203   # theta=  150 "
"SAXIS= -0.32897437146788694 -0.32897437146788694 -0.885184571620306   # theta=  155 "
"SAXIS= -0.38227504831495773 -0.38227504831495773 -0.8412678377732034   # theta=  160 "
"SAXIS= -0.4326663812203666 -0.4326663812203666 -0.7909485477092377   # theta=  165 "
"SAXIS= -0.4797648617135846 -0.4797648617135846 -0.734609661609414   # theta=  170 "
"SAXIS= -0.5232120419192184 -0.5232120419192184 -0.6726799524153013   # theta=  175 "
"SAXIS= -0.5626772625617784 -0.5626772625617784 -0.6056307426080476   # theta=  180 "
)
# phi=90
declare -a saxis90=(
"SAXIS= 0.5626772625617759 0.5626772625617759 0.6056307426080456   # theta=  0 "
"SAXIS= 0.4989076889845989 0.6221645224170376 0.6033261347875017   # theta=  5 "
"SAXIS= 0.4313411266455501 0.6769167345834957 0.5964298507829445   # theta=  10 "
"SAXIS= 0.36049179788183533 0.726517201666274 0.5849943754797388   # theta=  15 "
"SAXIS= 0.28689890886534086 0.7705884341612915 0.5691067397498706   # theta=  20 "
"SAXIS= 0.21112254591808358 0.8087950233783235 0.5488878580944611   # theta=  25 "
"SAXIS= 0.13373941291711103 0.840846194103659 0.5244916084114024   # theta=  30 "
"SAXIS= 0.05533844222977383 0.8664980175750523 0.4961036608916411   # theta=  35 "
"SAXIS= -0.02348368741719698 0.8855552679268913 0.46394006495691376   # theta=  40 "
"SAXIS= -0.10212709202308479 0.8978729079769164 0.4282456049931939   # theta=  45 "
"SAXIS= -0.17999324779265274 0.9033571930467524 0.3892919373937097   # theta=  50 "
"SAXIS= -0.25648954626362414 0.901966384415516 0.3473755230897608   # theta=  55 "
"SAXIS= -0.331033804414907 0.8937110669766841 0.30281537130402303   # theta=  60 "
"SAXIS= -0.40305869543091627 0.8786540686806632 0.25595061169774136   # theta=  65 "
"SAXIS= -0.47201606640120186 0.85690998237615 0.20713791338923507   # theta=  70 "
"SAXIS= -0.537381110095081 0.8286442936893604 0.15674877048654495   # theta=  75 "
"SAXIS= -0.5986563590615508 0.79407212157849 0.10516667479295681   # theta=  80 "
"SAXIS= -0.6553754716569693 0.7534565811485512 0.05278419720281984   # theta=  85 "
"SAXIS= -0.7071067811865489 0.7071067811865495 -2.7755575615628914e-16   # theta=  90 "
"SAXIS= -0.7534565811485509 0.65537547165697 -0.05278419720282042   # theta=  95 "
"SAXIS= -0.7940721215784899 0.5986563590615516 -0.10516667479295741   # theta=  100 "
"SAXIS= -0.8286442936893604 0.5373811100950819 -0.1567487704865456   # theta=  105 "
"SAXIS= -0.8569099823761503 0.4720160664012028 -0.2071379133892358   # theta=  110 "
"SAXIS= -0.8786540686806638 0.4030586954309172 -0.2559506116977422   # theta=  115 "
"SAXIS= -0.8937110669766849 0.33103380441490793 -0.302815371304024   # theta=  120 "
"SAXIS= -0.901966384415517 0.256489546263625 -0.34737552308976183   # theta=  125 "
"SAXIS= -0.9033571930467538 0.17999324779265355 -0.38929193739371093   # theta=  130 "
"SAXIS= -0.8978729079769181 0.10212709202308544 -0.4282456049931953   # theta=  135 "
"SAXIS= -0.8855552679268932 0.02348368741719746 -0.4639400649569153   # theta=  140 "
"SAXIS= -0.8664980175750544 -0.05533844222977356 -0.4961036608916428   # theta=  145 "
"SAXIS= -0.8408461941036615 -0.13373941291711103 -0.5244916084114044   # theta=  150 "
"SAXIS= -0.8087950233783261 -0.2111225459180839 -0.5488878580944633   # theta=  155 "
"SAXIS= -0.7705884341612942 -0.28689890886534153 -0.5691067397498729   # theta=  160 "
"SAXIS= -0.7265172016662768 -0.3604917978818364 -0.5849943754797412   # theta=  165 "
"SAXIS= -0.6769167345834984 -0.4313411266455516 -0.5964298507829471   # theta=  170 "
"SAXIS= -0.6221645224170403 -0.4989076889846009 -0.6033261347875045   # theta=  175 "
"SAXIS= -0.5626772625617784 -0.5626772625617784 -0.6056307426080485   # theta=  180 "
)


# noncollinear calculations Phi=0 (restart from CHGCAR.ispin2)
echo "# theta/5, OSZICAR" > total_energy.dat
for i in 0 3 6 15 18 27 #{0..36}
do
  cp INCAR.path INCAR.path_$i
  echo """
${saxis[$i]} """ >> INCAR.path_$i
  cp INCAR.path_$i INCAR

  cp CHGCAR.ispin2 CHGCAR
  mpirun -np 4 vasp_ncl

  cp OSZICAR OSZICAR.path$i
  cp OUTCAR OUTCAR.path$i
  cp vaspout.h5 vaspout.path$i.h5

  echo $i $(grep "F=" OSZICAR.path$i) >> total_energy.dat
done

cat total_energy.dat


# noncollinear calculations Phi=90 (restart from CHGCAR.ispin2)
echo "# theta/5, OSZICAR" > total_energy_90.dat
for i in 0 3 6 15 18 27 #{0..36}
do
  cp INCAR.path INCAR.path90_$i
  echo """
${saxis90[$i]} """ >> INCAR.path90_$i
  cp INCAR.path90_$i INCAR

  cp CHGCAR.ispin2 CHGCAR
  mpirun -np 4 vasp_ncl

  cp OSZICAR OSZICAR.path90-$i
  cp OUTCAR OUTCAR.path90-$i
  cp vaspout.h5 vaspout.path90-$i.h5

  echo $i $(grep "F=" OSZICAR.path90-$i) >> total_energy_90.dat
done

cat total_energy_90.dat

