How to calculate the electronic properties with LDA, LDA+U and LDA+U+SO methods in terminal

L(S)DA method:

• Band Structure 

1. copy case.klist_band (case= hcp,fcc,bcc,sc)
2. copy case.insp and enter the value of  Efermi in case.scf2
3. verify Emin Emax (-3.5 3.5) in the files case.in1(c), case.klist 
4. x lapw1(c) -band -up
5. x lapw1(c) -band -dn
6. x spaghetti (-c) -up
7. x spaghetti (-c) -dn

• DOS

1. x kgen : triple the k-points number
2. verify Emin Emax (-3.5 3.5) in the files  case.in1(c), case.klist
3. copy case.int 
4. x lapw1(c) -up
5. x lapw1(c) -dn
6. x lapw2(c) -up -qtl
7. x lapw2(c) -dn -qtl
8. enter the value of  Efermi (grep :FER *scf -last value) in the file  case.qtl(up/dn)
9. edit the file case.int by respecting the file case.struct and case.qtl
10. x tetra (-c) -up
11. x tetra (-c) -dn

LDA+U method

• Band Structure

1. copy case.klist_band (case= hcp,fcc,bcc,sc)
2. copy case.insp and enter the value of  Efermi in case.scf2
3. verify Emin Emax (-3.5 3.5)in the files  case.in1(c), case.klist 
4. x lapw1(c) -band -up -orb
5. x lapw1(c) -band -dn -orb
6. x spaghetti (-c) -up -orb
7. x spaghetti (-c) -dn -orb         

• DOS

1. x kgen : triple the k-pointd number
2. verify Emin Emax (-3.5 3.5) dans case.in1(c), case.klist
3. copy case.int 
4. x lapw1(c) -up -orb
5. x lapw1(c) -dn -orb
6. x lapw2(c) -up -qtl
7. x lapw2(c) -dn -qtl
8. x lapwdm(c) -up
9. x lapwdm(c) -dn
10. x orb -up
11. x orb -dn
12. enter the value of Efermi (grep :FER *scf -last value) in the case.qtl(up/dn)
13. edit the file case.int by respecting the files case.struct and case.qtl
14. x tetra (-c) -up -orb
15. x tetra (-c) -dn -orb

LDA+U+SO

• Scf

1. initialize the calculation
2. rename the file case.in1 with case.in1c
3. rename the file case.indm with case.indmc
4. init(enter, enter, enter, change 1.5 to 10.0)
5. Do you have a spinpolarized case: y
6. Do you want to use a new struct: n
7. run job: runsp -orb -i 100
8. save LDA+U
9.  execute runsp -so -orb -i 150
10. execute  runsp -orb -so

• Band Structure

1. copy case.klist_band (case= hcp,fcc,bcc,sc)
2. copy case.insp and enter the value of  Efermi in case.scf2
3. verify Emin Emax (-3.5 3.5) in the files  case.in1(c), case.klist 
4. x lapw1c -band -up -orb
5. x lapw1c -band -dn -orb
6. x lapwso -c -up
7. cp .energydum  to  .energydumdn
8. cp .energydumdn  to  .energydumup
9. x orb -up
10. x orb -dn
11. x spaghetti -c -up -orb -so
12. x spaghetti -c -dn -orb -so

• DOS

1. x kgen : triple the k-points number 
2. verify Emin Emax (-3.5 3.5) in the files case.in1(c), case.klist
3. copy case.int 
4. x lapw1c -up -orb
5. x lapw1c -dn -orb
6. x lapwso -c -up
7. cp case.energydum  to  case.energydumdn
8. cp case.energydumdn  to  case.energydumup
9. x lapw2c -up -so -qtl
10. x lapw2c -dn -so -qtl
11. x lapwdm -c -up -so
12. x lapwdm -c -dn -so
13. x orb -up
14. x orb -dn
15. enter the value of  Efermi (grep :FER *scf -last value) in the case.qtl(up/dn)
16. edit the file case.int by respecting the file case.struct and case.qtl
17. x tetra -c -up -orb -so
18. x tetra -c -dn -orb -so

• Electronic  Density

1. change  -9 to  -1in the file case.in2c
2. copy case.in5c in the working repertory
3. x lapw2c -up -orb -so
4. x lapw2c -dn -orb -so
5. x lapwdm -c -up -so
6. x lapwdm -c -dn -so
7. x orb -up
8. x orb -dn
9. x lapw5c -up -orb -so
10. mv case.rho_2dim case.rho_2dim_up
11. x lapw5c -dn -orb -so
12. mv case.rho_2dim case.rho_2dim_dn