add exercise/05 and update 04

content/exercise/solutions/02/readme.md

@@ -22,7 +22,7 @@ Instructions for use on the EuroHPC cluster Leonardo Booster
 `````
 
 ```{attention}
-make sure we are in the path of `exercise/02`
+make sure we are in the path at `exercise/02`
 ```
 
 1. we could reuse the kstr, bmdl and shape from exercise/00
@@ -44,7 +44,7 @@ make sure we are in the path of `exercise/02`
 
 ```{literalinclude} solution.sh 
 :language: bash
-:lines: 12-24
+:lines: 13-25
 ```
 ````
 
@@ -55,7 +55,7 @@ make sure we are in the path of `exercise/02`
 
 ```{literalinclude} solution.sh 
 :language: bash
-:lines: 28-38
+:lines: 28-35
 ```
 ````
 

content/exercise/solutions/04/FM.sh

@@ -0,0 +1,27 @@
+#! /bin/bash
+# generate kgrn and kfcd input files based on kgrn/fecr_FM.dat
+for i in `seq 0 2 10`  `seq 30 20 90` 100
+do
+  cr=$(printf "%03d" $i)
+  fe=$(printf "%03d" $((100-i)))
+  folder=FM/FeCr$cr
+  mkdir -p $folder/{kgrn,kfcd}
+
+  ln -s $(pwd)/kstr  $folder/kstr
+  ln -s $(pwd)/bmdl  $folder/bmdl
+  ln -s $(pwd)/shape $folder/shape
+
+  for sws in `seq 2.59 0.02 2.69`
+  do
+        # -e "s/NCPA.=.../NCPA.= 17/"  \
+        # -e "s/NKY..=.../NKY..= 21/" \
+    sed -e "s/JOBNAM=.*/JOBNAM=fecr-$sws/" \
+        -e "28 s/ 50.00/$fe.00/"  \
+        -e "29 s/ 50.00/$cr.00/"  \
+        -e "s/SWS......=......../SWS......=${sws}0000/" \
+        kgrn/fecr_FM.dat > $folder/kgrn/fecr-$sws.dat
+
+    sed -e "s/JOBNAM...=.*/JOBNAM...=fecr-$sws/" \
+        kfcd/fecr_FM.dat > $folder/kfcd/fecr-$sws.dat
+  done
+done

content/exercise/solutions/04/kfcd/fecr.dat → content/exercise/solutions/04/kfcd/fecr_FM.dat

@@ -1,5 +1,5 @@
 KFCD      MSGL..=  0                               22 Jan 08
-JOBNAM...=fecr
+JOBNAM...=fecr_FM
 STRNAM...=bcc
 DIR001=../kstr/smx/
 DIR002=../kgrn/chd/

content/exercise/solutions/04/kgrn/fecr.dat → content/exercise/solutions/04/kgrn/fecr_FM.dat

@@ -1,5 +1,5 @@
 KGRN                                               13 Oct 12
-JOBNAM=fecr
+JOBNAM=fecr_FM
 STRT..=  A MSGL.=  0 EXPAN.= S FCD..=  Y FUNC..= SCA
 FOR001=../kstr/smx/bcc.tfh
 FOR001=../kstr/smx/bcc30.tfh

content/exercise/solutions/04/readme.md

@@ -1,9 +1,9 @@
-# exercise/04: formation energy for bcc FeCrx alloy 
+# exercise/04: Mixing enthalpy for bcc FeCrx alloy: FM 
 
-In this exercise we will practice how to get formation energy of bcc {math}`Fe_{ (1-x) }Cr_x` alloy with EMTO
+In this exercise we will practice how to get Mixing enthalpy of bcc {math}`Fe_{ (1-x) }Cr_x` alloy with EMTO.
 
 ```{math}
-E = E_{Fe_{(1-x)}Cr_x} - ( 1-x )E_{Fe_{bcc}} - x E_{Cr_{bcc}}
+H = E_{Fe_{(1-x)}Cr_x} - ( 1-x )E_{Fe_{bcc}} - x E_{Cr_{bcc}}
 ```
 
 The reference states are chosen as FM Fe and NM Cr, both in bcc structure. [^1] \
@@ -16,7 +16,7 @@ For each {math}`Fe_{ (1-x) }Cr_x`, we need its equilibrium volume and correspond
 ### create an input files for {math}`Fe_{50}Cr_{50}`
 
 - we could copy the kgrn input from exercise00 and make some changes.
-  * `JOBNAM=fecr`
+  * `JOBNAM=fecr_FM`
   * `FOR001=../kstr/smx/bcc.tfh`, `FOR004=../bmdl/mdl/bcc.mdl` and `IBZ..=  3`
   * `MNTA.=  2`
   * `AFM..=  F`
@@ -44,7 +44,7 @@ For each {math}`Fe_{ (1-x) }Cr_x`, we need its equilibrium volume and correspond
 
 ````{hint}
 :class: dropdown
-```{literalinclude} kgrn/fecr.dat
+```{literalinclude} kgrn/fecr_FM.dat
 :diff: ../00/kgrn/cu.dat
 ```
 ````
@@ -72,10 +72,10 @@ For each {math}`Fe_{ (1-x) }Cr_x`, we need its equilibrium volume and correspond
   │   ├── bcc.dat
   │   └── mdl
   ├── kfcd
-  │   └── fecr.dat
+  │   └── fecr_FM.dat
   ├── kgrn
   │   ├── chd
-  │   ├── fecr.dat
+  │   ├── fecr_FM.dat
   │   └── pot
   ├── kstr
   │   ├── bcc.dat
@@ -86,22 +86,27 @@ For each {math}`Fe_{ (1-x) }Cr_x`, we need its equilibrium volume and correspond
 
   11 directories, 5 files
   ```
-  * check `NOS` from kgrn/fecr.prn
+  * check `NOS` from kgrn/fecr_FM.prn
   ```bash
   grep -H NOS *.prn
-  fecr.prn: KKRFCD: NOS(Ef) =      7.000025 ELT =      7.000000
-  fecr.prn: KKRFCD: NOS(Ef) =      7.000025 ELT =      7.000000
+  fecr_FM.prn: KKRFCD: NOS(Ef) =      7.000025 ELT =      7.000000
+  fecr_FM.prn: KKRFCD: NOS(Ef) =      7.000025 ELT =      7.000000
   ```
   ````{hint}
   :class: dropdown
   increase `NCPA` to make sure cpa loop converged
   ```bash
-  sed -i 's/NCPA.=  7/NCPA.= 17/' fecr.dat
+  sed -i 's/NCPA.=  7/NCPA.= 17/' fecr_FM.dat
   ```
   ````
 ### create input files with different volumes for each {math}`Fe_{(1-x)}Cr_x`
 
-```{literalinclude} solution.sh 
+```{literalinclude} FM.sh 
 :language: bash
 :linenos:
 ```
+- get equilibrium state for each concentration.
+  ```bash
+  Eos.sh FeCr* > eos
+  cat eos
+  ```

content/exercise/solutions/04/solution.sh → content/exercise/solutions/05/PM.sh

@@ -1,8 +1,10 @@
 #! /bin/bash
 # generate kgrn and kfcd input files based on kgrn/fecr.dat
-for i in 000 002 004 006 008 010 030 050 070 090 100
+for i in `seq 0 1 5` `seq 15 10 45` 50
 do
-  folder=FeCr$i
+  cr=$(printf "%03d" $i)
+  fe=$(printf "%03d" $((50-i)))
+  folder=PM/FeCr$(printf "%03d" $((2* i)) )
   mkdir -p $folder/{kgrn,kfcd}
 
   ln -s $(pwd)/kstr  $folder/kstr
@@ -14,12 +16,14 @@ do
         # -e "s/NCPA.=.../NCPA.= 17/"  \
         # -e "s/NKY..=.../NKY..= 21/" \
     sed -e "s/JOBNAM=.*/JOBNAM=fecr-$sws/" \
-        -e "28 s/ 50.00/$i.00/"  \
-        -e "29 s/ 50.00/$i.00/"  \
+        -e "28 s/ 25.00/$fe.00/"  \
+        -e "29 s/ 25.00/$fe.00/"  \
+        -e "30 s/ 25.00/$cr.00/"  \
+        -e "31 s/ 25.00/$cr.00/"  \
         -e "s/SWS......=......../SWS......=${sws}0000/" \
-        kgrn/fecr.dat > $folder/kgrn/fecr-$sws.dat
+        kgrn/fecr_PM.dat > $folder/kgrn/fecr-$sws.dat
 
     sed -e "s/JOBNAM...=.*/JOBNAM...=fecr-$sws/" \
-        kfcd/fecr.dat > $folder/kfcd/fecr-$sws.dat
+        kfcd/fecr_PM.dat > $folder/kfcd/fecr-$sws.dat
   done
 done

content/exercise/solutions/05/clean.sh

@@ -0,0 +1,2 @@
+rm -fvr Fe*
+rm -fv */*.{prn,out,kgrn,kfcd} */*/*

content/exercise/solutions/05/kfcd/fecr_FM.dat

@@ -0,0 +1,10 @@
+KFCD      MSGL..=  0                               22 Jan 08
+JOBNAM...=fecr_PM
+STRNAM...=bcc
+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/05/kgrn/fecr_PM.dat

@@ -0,0 +1,60 @@
+KGRN                                               13 Oct 12
+JOBNAM=fecr_PM
+STRT..=  A MSGL.=  0 EXPAN.= S FCD..=  Y FUNC..= SCA
+FOR001=../kstr/smx/bcc.tfh
+FOR001=../kstr/smx/bcc30.tfh
+DIR002=pot/
+DIR003=pot/
+FOR004=../bmdl/mdl/bcc.mdl
+DIR006=
+DIR009=pot/
+DIR010=chd/
+DIR011=/tmp/
+Self-consistent KKR calculation for bcc FeCrX
+Band: 10 lines
+NITER.= 50 NLIN.= 31 NPRN.=  0 NCPA.=  7 NT...=  1 MNTA.=  4
+MODE..= 3D FRC..=  N DOS..=  N OPS..=  N AFM..=  F CRT..=  M
+Lmaxh.=  8 Lmaxt=  4 NFI..= 31 FIXG.=  2 SHF..=  0 SOFC.=  Y
+KMSH...= G IBZ..=  3 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
+AMIX...=  0.100 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......=2.686842   NSWS.=  1 DSWS..=   0.05 ALPCPA= 0.6020
+Setup: 2 + NQ*NS lines
+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
+Fe      1  1  1  26  25.00  0.000  1.000  1.000  0.0  2.0  N
+Fe      1  1  2  26  25.00  0.000  1.000  1.000  0.0 -2.0  N
+Cr      1  1  3  24  25.00  0.000  1.000  1.000  0.0 -1.0  N
+Cr      1  1  4  24  25.00  0.000  1.000  1.000  0.0  1.0  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
+Fe
+Iz=  26 Norb= 10 Ion=  0 Config= 3d7_4s1
+n      1  2  2  2  3  3  3  3  3  4
+Kappa -1 -1  1 -2 -1  1 -2  2 -3 -1
+Occup  2  2  2  4  2  2  4  4  3  1
+Valen  0  0  0  0  0  0  0  1  1  1
+Fe
+Iz=  26 Norb= 10 Ion=  0 Config= 3d7_4s1
+n      1  2  2  2  3  3  3  3  3  4
+Kappa -1 -1  1 -2 -1  1 -2  2 -3 -1
+Occup  2  2  2  4  2  2  4  4  3  1
+Valen  0  0  0  0  0  0  0  1  1  1
+Cr
+Iz=  24 Norb=  9 Ion=  0 Config= 3d4_4s2
+n      1  2  2  2  3  3  3  3  4
+Kappa -1 -1  1 -2 -1  1 -2  2 -1
+Occup  2  2  2  4  2  2  4  4  2
+Valen  0  0  0  0  0  0  0  1  1
+Cr
+Iz=  24 Norb=  9 Ion=  0 Config= 3d4_4s2
+n      1  2  2  2  3  3  3  3  4
+Kappa -1 -1  1 -2 -1  1 -2  2 -1
+Occup  2  2  2  4  2  2  4  4  2
+Valen  0  0  0  0  0  0  0  1  1

content/exercise/solutions/05/readme.md

@@ -0,0 +1,35 @@
+# exercise/05: Mixing enthalpy for bcc FeCrx alloy: PM
+
+In this exercise we will practice how to treat magnetic disorder with CPA.
+It is the same story as exercise/04[^1], but here we treat the system within paramagnetic (PM) state.
+
+```{math}
+H = E_{Fe^\uparrow_{(1-x/2)}Fe^\downarrow_{(1-x/2)}Cr^\uparrow_{x/2}Cr^\downarrow_{x/2} } - ( 1-x )E_{Fe^\uparrow_{50}Fe^\downarrow_{50}} - x E_{Cr^\uparrow_{50}Cr^\downarrow_{50}}
+```
+
+[^1]: [ Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys ](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.73.104416)
+
+- copy kgrn and kfcd input form exercise/04 and reuse its kstr, bmdl and shape.
+  ```bash
+  cp -r ../04/{kgrn,kfcd} 05/
+  cd 05
+  ln -s ../04/kstr
+  ln -s ../04/bmdl
+  ln -s ../04/shape
+  cp kgrn/{fecr_FM,fecr_PM}.dat
+  cp kfcd/{fecr_FM,fecr_PM}.dat
+  ```
+- spin {math}`\uparrow` and {math}`\downarrow` as "alloy components".
+
+  ```{literalinclude} kgrn/fecr_PM.dat
+  :caption: split the components to half in kgrn input
+  :lineno-match:
+  :lines: 27-31
+  ```
+  * remember change `MNTA.=  4`.
+- add "atomic config" for the extra components.
+  ```{literalinclude} kgrn/fecr_PM.dat
+  :caption: split the components to half in kgrn input
+  :lineno-match:
+  :lines: 37-60
+  ```

content/index.rst

@@ -58,6 +58,7 @@ About the course
    exercise/solutions/02/readme.md
    exercise/solutions/03/readme.md
    exercise/solutions/04/readme.md
+   exercise/solutions/05/readme.md
 
 See also
 --------

content/quickstart.md

@@ -35,5 +35,5 @@ optional settings:
 
 
 ```bash
-export SQUEUE_FORMAT="%.20i %.8u %.15a %.15j %.3t %9r %19S %.10M %.10L %.5D %.4C %.10Q %40R"
+export SQUEUE_FORMAT="%.15i %.8u %.15a %.15j %.3t %.10M %.10L %.5D %.4C %.10Q %16R %P"
 ```