exercise/01: 4 sites conventional fcc cell for Cu

In this exercise we will use a different setups for fcc lattice.

1. Copy all input files from exercise/00:

Hint

make sure we are in the path exercise/

 cp -r 00/* 01/
 rm -f 01/*/*.{prn,log,kstr,bmdl,shape,bmdl,kgrn,kfcd,out} 01/*/*/*

2. Modify kstr and bmdl for conventional fcc unit cell:

Hint

• NQ and LATfor kstr and bmdl

• a/w in kstr

--- /home/runner/work/emto-best-practices/emto-best-practices/content/exercise/solutions/00/kstr/fcc.dat
+++ /home/runner/work/emto-best-practices/emto-best-practices/content/exercise/solutions/01/kstr/fcc.dat
@@ -5,11 +5,17 @@
 Slope matrices, fcc (spdf), (kappa*w)^2= 0.0
 NL.....= 4 NLH...=11 NLW...= 9 NDER..= 6 ITRANS= 3 NPRN..= 0
 (K*W)^2..=  0.000000 DMAX....=    1.7000 RWATS...=      0.10
-NQ3...=  1 LAT...= 2 IPRIM.= 0 NGHBP.=13 NQR2..= 0
+NQ3...=  4 LAT...= 1 IPRIM.= 0 NGHBP.=13 NQR2..= 0
 A........= 1.0000000 B.......= 1.0000000 C.......= 1.0000000
-BSX......= 0.5000000 BSY.....= 0.5000000 BSZ.....= 0.0000000
-BSX......= 0.0000000 BSY.....= 0.5000000 BSZ.....= 0.5000000
-BSX......= 0.5000000 BSY.....= 0.0000000 BSZ.....= 0.5000000
+BSX......= 1.0000000 BSY.....= 0.0000000 BSZ.....= 0.0000000
+BSX......= 0.0000000 BSY.....= 1.0000000 BSZ.....= 0.0000000
+BSX......= 0.0000000 BSY.....= 0.0000000 BSZ.....= 1.0000000
 QX(IQ)...= 0.0000000 QY......= 0.0000000 QZ......= 0.0000000
+QX(IQ)...= 0.5000000 QY......= 0.5000000 QZ......= 0.0000000
+QX(IQ)...= 0.5000000 QY......= 0.0000000 QZ......= 0.5000000
+QX(IQ)...= 0.0000000 QY......= 0.5000000 QZ......= 0.5000000
+a/w(IQ)..= 0.70 0.70 0.70 0.70
+a/w(IQ)..= 0.70 0.70 0.70 0.70
+a/w(IQ)..= 0.70 0.70 0.70 0.70
 a/w(IQ)..= 0.70 0.70 0.70 0.70
 LAMDA....=    2.5000 AMAX....=    4.5000 BMAX....=    4.5000

3. put 4 Cu on these 4 sites in kgrn

Hint

• NT=1 and all IT should be same: 4 Cu atoms should be equivalent.

• IBZ=1 for simple cubic symmetry.

--- /home/runner/work/emto-best-practices/emto-best-practices/content/exercise/solutions/00/kgrn/cu.dat
+++ /home/runner/work/emto-best-practices/emto-best-practices/content/exercise/solutions/01/kgrn/cu.dat
@@ -15,7 +15,7 @@
 NITER.= 50 NLIN.= 31 NPRN.=  0 NCPA.=  7 NT...=  1 MNTA.=  1
 MODE..= 3D FRC..=  N DOS..=  N OPS..=  N AFM..=  P CRT..=  M
 Lmaxh.=  8 Lmaxt=  4 NFI..= 31 FIXG.=  2 SHF..=  0 SOFC.=  N
-KMSH...= G IBZ..=  2 NKX..=  0 NKY..= 13 NKZ..=  0 FBZ..=  N
+KMSH...= G IBZ..=  1 NKX..=  0 NKY..= 13 NKZ..=  0 FBZ..=  N
 KMSH2..= G IBZ2.=  1 NKX2.=  4 NKY2.=  0 NKZ2.= 51
 ZMSH...= C NZ1..= 16 NZ2..=  8 NZ3..=  8 NRES.=  4 NZD.=1500
 DEPTH..=  1.000 IMAGZ.=  0.020 EPS...=  0.200 ELIM..= -1.000
@@ -26,6 +26,9 @@
 EFGS...=  0.000 HX....=  0.100 NX...=  5 NZ0..=  6 STMP..= N
 Symb   IQ IT ITA NZ  CONC   Sm(s)  S(ws) WS(wst) QTR SPLT Fix
 Cu      1  1  1  29  1.000  1.000  1.000  1.000  0.0  0.0  N
+Cu      2  1  1  29  1.000  1.000  1.000  1.000  0.0  0.0  N
+Cu      3  1  1  29  1.000  1.000  1.000  1.000  0.0  0.0  N
+Cu      4  1  1  29  1.000  1.000  1.000  1.000  0.0  0.0  N
 Atom:  4 lines + NT*NTA*6 lines
 IEX...=  4 NP..= 251 NES..= 15 NITER=100 IWAT.=  0 NPRNA=  0
 VMIX.....=  0.300000 RWAT....=  3.500000 RMAX....= 20.000000

4. run all of the calculations and compare the total energy in kfcd for these 2 different fcc setups.

The energy of two setups should be same/close, but if not ?

Hint

we could play with the k-points for convergence test.

e.g:

• NKY=37 for 00/kgrn/cu.dat

• NKY=19 for 01/kgrn/cu.dat