add exercise 06

content/exercise/solutions/06/bmdl/L21.dat

@@ -0,0 +1,16 @@
+BMDL      HP......=N                               22 Jan 08
+JOBNAM...=L21        MSGL.=  1 NPRN.=  0
+DIR001=mdl/
+DIR006=
+Madelung potential for fcc bulk
+NL.....= 7
+LAMDA....=      2.50 AMAX....=      4.50 BMAX....=      4.50
+NQ....=  4 LAT...= 2 IPRIM.= 0 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
+QX(IQ)...= 0.0000000 QY......= 0.0000000 QZ......= 0.0000000
+QX(IQ)...= 0.2500000 QY......= 0.2500000 QZ......= 0.2500000
+QX(IQ)...= 0.5000000 QY......= 0.5000000 QZ......= 0.5000000
+QX(IQ)...= 0.7500000 QY......= 0.7500000 QZ......= 0.7500000

content/exercise/solutions/06/clean.sh

@@ -0,0 +1 @@
+rm -fv */*.prn */*/*

content/exercise/solutions/06/kfcd/c.dat

@@ -0,0 +1,10 @@
+KFCD      MSGL..=  0                               22 Jan 08
+JOBNAM...=c
+STRNAM...=L21
+DIR001=../kstr/smx/
+DIR002=../kgrn/chd/
+DIR003=../shape/shp/
+DIR004=../bmdl/mdl/
+DIR006=./
+Lmaxs.= 30 NTH..= 41 NFI..= 81 FPOT..= N
+OVCOR.=  Y UBG..=  N NPRN.=  0

content/exercise/solutions/06/kgrn/c.dat

@@ -0,0 +1,60 @@
+KGRN                                               13 Oct 12
+JOBNAM=c
+STRT..=  A MSGL.=  0 EXPAN.= M FCD..=  Y FUNC..= SCA
+FOR001=../kstr/smx/L21.tfh
+FOR001=../kstr/smx/L21p.tfh
+DIR002=pot/
+DIR003=pot/
+FOR004=../bmdl/mdl/L21.mdl
+DIR006=
+DIR009=pot/
+DIR010=chd/
+DIR011=/tmp/
+Self-consistent KKR calculation for A4 C
+Band: 10 lines
+NITER.= 50 NLIN.= 31 NPRN.=  0 NCPA.=  7 NT...=  4 MNTA.=  1
+MODE..= 3D FRC..=  N DOS..=  N OPS..=  N AFM..=  P CRT..=  I
+Lmaxh.=  8 Lmaxt=  3 NFI..= 31 FIXG.=  2 SHF..=  0 SOFC.=  Y
+KMSH...= G IBZ..=  2 NKX..=  0 NKY..= 13 NKZ..=  0 FBZ..=  N
+KMSH2..= G IBZ2.=  1 NKX2.=  4 NKY2.=  0 NKZ2.= 51
+ZMSH...= C NZ1..= 32 NZ2..=  8 NZ3..=  8 NRES.=  4 NZD.= 800
+DEPTH..=  2.000 IMAGZ.=  0.020 EPS...=  0.200 ELIM..= -1.000
+AMIX...=  0.050 EFMIX.=  1.000 VMTZ..=  0.000 MMOM..=  0.000
+TOLE...= 1.d-07 TOLEF.= 1.d-07 TOLCPA= 1.d-06 TFERMI=  500.0 (K)
+SWS......=1.650000   NSWS.=  1 DSWS..=   0.05 ALPCPA= 0.6020
+Setup: 2 + NQ*NS lines
+EFGS...=  0.000 HX....=  0.200 NX...=  5 NZ0..= 16 STMP..= A
+Symb   IQ IT ITA NZ  CONC   Sm(s)  S(ws) WS(wst) QTR SPLT Fix
+C       1  1  1   6  1.000  1.000  1.000  1.000  0.0  0.0  N
+C       2  2  1   6  1.000  1.000  1.000  1.000  0.0  0.0  N
+Em      3  3  1   0  1.000  1.000  1.000  1.000  0.0  0.0  N
+Em      4  4  1   0  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
+DX.......=  0.030000 DR1.....=  0.002000 TEST....=  1.00E-12
+TESTE....=  1.00E-12 TESTY...=  1.00E-12 TESTV...=  1.00E-12
+C
+Iz=   6 Norb=  3 Ion=  0 Config= 2s2 2p2
+n      1  2  2
+Kappa -1 -1  1
+Occup  2  2  2
+Valen  0  1  1
+C
+Iz=   6 Norb=  3 Ion=  0 Config= 2s2 2p2
+n      1  2  2
+Kappa -1 -1  1
+Occup  2  2  2
+Valen  0  1  1
+Em
+Iz=   0 Norb=  0 Ion=  0 Config= 1s0
+n      1
+Kappa -1
+Occup  0
+Valen  1
+Em
+Iz=   0 Norb=  0 Ion=  0 Config= 1s0
+n      1
+Kappa -1
+Occup  0
+Valen  1

content/exercise/solutions/06/kstr/A4.dat

@@ -0,0 +1,17 @@
+KSTR      HP......=N                               22 Jan 08
+JOBNAM...=A4         MSGL.=  1 MODE...=B STORE..=Y HIGH...=Y
+DIR001=smx/
+DIR006=./
+Slope matrices, l21 (spdf), (kappa*w)^2= 0.0
+NL.....= 3 NLH...=11 NLW...= 9 NDER..= 6 ITRANS= 3 NPRN..= 0
+(K*W)^2..=  0.000000 DMAX....=    1.0980 RWATS...=      0.10
+NQ3...=  2 LAT...= 2 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
+QX(IQ)...= 0.0000000 QY......= 0.0000000 QZ......= 0.0000000
+QX(IQ)...= 0.2500000 QY......= 0.2500000 QZ......= 0.2500000
+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

content/exercise/solutions/06/kstr/L21.dat

@@ -0,0 +1,21 @@
+KSTR      HP......=N                               22 Jan 08
+JOBNAM...=L21        MSGL.=  1 MODE...=B STORE..=Y HIGH...=Y
+DIR001=smx/
+DIR006=./
+Slope matrices, l21 (spdf), (kappa*w)^2= 0.0
+NL.....= 3 NLH...=11 NLW...= 9 NDER..= 6 ITRANS= 3 NPRN..= 0
+(K*W)^2..=  0.000000 DMAX....=    1.0980 RWATS...=      0.10
+NQ3...=  4 LAT...= 2 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
+QX(IQ)...= 0.0000000 QY......= 0.0000000 QZ......= 0.0000000
+QX(IQ)...= 0.2500000 QY......= 0.2500000 QZ......= 0.2500000
+QX(IQ)...= 0.5000000 QY......= 0.5000000 QZ......= 0.5000000
+QX(IQ)...= 0.7500000 QY......= 0.7500000 QZ......= 0.7500000
+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

content/exercise/solutions/06/kstr/L21p.dat

@@ -0,0 +1,21 @@
+KSTR      HP......=N                               22 Jan 08
+JOBNAM...=L21p       MSGL.=  1 MODE...=B STORE..=Y HIGH...=Y
+DIR001=smx/
+DIR006=./
+Slope matrices, l21 (spdf), (kappa*w)^2= 0.0
+NL.....= 3 NLH...=11 NLW...= 9 NDER..= 6 ITRANS= 3 NPRN..= 0
+(K*W)^2..=-20.000000 DMAX....=    1.0980 RWATS...=      0.10
+NQ3...=  4 LAT...= 2 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
+QX(IQ)...= 0.0000000 QY......= 0.0000000 QZ......= 0.0000000
+QX(IQ)...= 0.2500000 QY......= 0.2500000 QZ......= 0.2500000
+QX(IQ)...= 0.5000000 QY......= 0.5000000 QZ......= 0.5000000
+QX(IQ)...= 0.7500000 QY......= 0.7500000 QZ......= 0.7500000
+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

content/exercise/solutions/06/readme.md

@@ -0,0 +1,59 @@
+# exercise/06 diamond
+
+Carbon in [A4](https://www.aflow.org/prototype-encyclopedia/A_cF8_227_a.html) structure.
+
+2 Fcc lattice shift along the diagonal from (0,0,0) to (1/4,1/4,1/4)
+
+```{literalinclude} kstr/A4.dat
+:lineno-match:
+```
+
+Run kstr for this A4 structure, check the output file if there are some warnings.
+Will be problem ?
+
+How about we also fill up the (1/2,1/2,1/2) and (3/4,3/4,3/4), [what lattice](https://aflow.org/prototype-encyclopedia/AB2C_cF16_225_a_c_b.html) it should be?
+
+```{literalinclude} kstr/L21.dat
+:lineno-match:
+```
+
+Check the `CMDL` value from its output, and compare with bcc (exercise/04/kstr/bcc.prn)
+
+```bash
+grep CMDL L21.prn
+grep ../04/kstr/bcc.prn
+```
+
+Let's use this more "close packed" structure for diamond
+
+
+```{literalinclude} kgrn/c.dat
+:lineno-match:
+```
+
+- `Em`: empty sites
+- `CRT..=  I`
+- kstr: `NL.....= 3`
+
+
+[ Lattice constants for diamond ](https://www.google.com/search?q=diamond+lattice+constant) ? 
+
+Convert to SWS ?
+
+````{hint}
+:class: dropdown
+diamond structure in cubic conventional cells contains 8 atoms, we add extra 8 emtpy sites:
+
+   ```{math}
+   16\times \frac{4\pi}{3} \omega^3 = a^3
+   ```
+````
+
+## Eqation of state for diamond
+
+```{literalinclude} solution.sh
+:language: bash
+:lineno-match:
+```
+
+## Maybe Heusler Alloy ?

content/exercise/solutions/06/shape/L21.dat

@@ -0,0 +1,7 @@
+SHAPE     HP......=N                             22 Jan 08
+JOBNAM...=L21        MSGL.=  0
+FOR001=../kstr/smx/L21.tfh
+DIR002=shp/
+DIR006=./
+Lmax..= 30 NSR..=129 NFI..= 11
+NPRN..=  0 IVEF.=  3

content/exercise/solutions/06/solution.sh

@@ -0,0 +1,20 @@
+#! /bin/bash
+
+mkdir -vp diamond/kgrn/{chd,pot}
+mkdir -vp diamond/kfcd/
+
+cd diamond
+ln -s ../kstr
+ln -s ../shape
+ln -s ../bmdl
+cd -
+
+for sws in `seq 1.60 0.02 1.70`
+do
+  sed -e "s/JOBNAM=.*/JOBNAM=c_${sws}/" \
+      -e "s/SWS......=......../SWS......=${sws}0000/" \
+      kgrn/c.dat > diamond/kgrn/c_${sws}.dat
+
+  sed -e "s/JOBNAM...=.*/JOBNAM...=c_${sws}/" \
+      kfcd/c.dat > diamond/kfcd/c_${sws}.dat
+done

content/index.rst

@@ -59,6 +59,7 @@ About the course
    exercise/solutions/03/readme.md
    exercise/solutions/04/readme.md
    exercise/solutions/05/readme.md
+   exercise/solutions/06/readme.md
 
 See also
 --------