updates

content/00lectures.md

@@ -1,8 +1,9 @@
-# EMTO letures
-
+# EMTO leture
 
 ## EMTO theory
 
+_Lecture pdf will be upload here after the workshop._
+
 
 ## Basic About How to Run EMTO Code
 
@@ -26,13 +27,40 @@ Commands to run the code looks like:
 exe < input
 ```
 
-#### Exercise 00
+#### exercise/00
 
 ```bash
 tree 00
-
+00
+├── bmdl
+│   └── fcc.dat
+├── kfcd
+│   └── cu.dat
+├── kgrn
+│   └── cu.dat
+├── kstr
+│   └── fcc.dat
+└── shape
+    └── fcc.dat
+
+6 directories, 5 files
 ```
 
+- please try to run these "dat" file as input for each "exe" inside its folder.
+  for example:
+  ```bash
+  cd 00/bmdl
+  bmdl < fcc.dat
+  ```
+  there will be errors, so what should we do ?
+  ````{hint}
+  :class: dropdown
+  ```bash
+  mkdir mdl
+  bmdl < fcc.dat
+  ```
+  ````
+
 
 ```{caution}
 EMTO input files have very strict format, an extra space may cause some problems.

content/exercise/solutions/01/readme.md

@@ -1,4 +1,4 @@
-# exercise01: 4 sites conventional fcc cell for copper
+# exercise/01: 4 sites conventional fcc cell for Cu
 
 In this exercise we will use a different setups for fcc lattice.
 

content/exercise/solutions/02/readme.md

@@ -1,4 +1,4 @@
-# exercise02: equilibrium volume for fcc copper
+# exercise/02: equilibrium volume for fcc Cu
 
 In this exercise we will practice how to get lattice parameters for fcc copper with EMTO code.
 The main idea is to calculate total energy vs. different volumes, {math}`E(\omega)` curve, and fit to an "Equation of State" function.

content/exercise/solutions/03/readme.md

@@ -1,4 +1,4 @@
-# exercise03: elastic constance calculation for fcc copper
+# exercise/03: elastic constance calculation for fcc Cu
 
 In this exercise we will practice how to get elastic constance for fcc copper with EMTO code.
 

content/exercise/solutions/04/readme.md

@@ -1,4 +1,4 @@
-# exercise04: formation energy for bcc {math}`Fe_{ (1-x) }Cr_x`
+# exercise/04: formation energy for bcc FeCrx alloy 
 
 In this exercise we will practice how to get formation energy of bcc {math}`Fe_{ (1-x) }Cr_x` alloy with EMTO
 
@@ -9,7 +9,7 @@ E = 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] \
 For each {math}`Fe_{ (1-x) }Cr_x`, we need its equilibrium volume and correspond energy.
 
-[^1]: [ Electronic origin of the anomalous stability of Fe-rich bcc Fe-Cr alloys ](https://journals.aps.org/prb/pdf/10.1103/PhysRevB.73.104416)
+[^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)
 
 ## alloy setup with CPA in kgrn
 

content/exercise/solutions/04/solution.sh

@@ -1,12 +1,8 @@
-
-# generate kgrn input based on kgrn/fecr.dat
-for i in `seq 0 2 9` `seq 10 10 100`
+#! /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
 do
-  cccr=$(printf "%06.2f" $i)
-  ccfe=$(printf "%06.2f" $((100-i)))
-
-  fcccr=$(printf "%03d" $i)
-  folder=FeCr${fcccr}
+  folder=FeCr$i
   mkdir -p $folder/{kgrn,kfcd}
 
   ln -s $(pwd)/kstr  $folder/kstr
@@ -15,12 +11,11 @@ do
 
   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-$sws/" \
-        -e "28 s/ 50.00/$ccfe/"  \
-        -e "29 s/ 50.00/$cccr/"  \
+        -e "28 s/ 50.00/$i.00/"  \
+        -e "29 s/ 50.00/$i.00/"  \
         -e "s/SWS......=......../SWS......=${sws}0000/" \
         kgrn/fecr.dat > $folder/kgrn/fecr-$sws.dat
 

content/quickstart.md

@@ -2,17 +2,31 @@
 
 `````{tabs}
 ````{group-tab} Tetralith
+
 ```bash
 module use /proj/vasp-ws2024/emto_ws/emto/modules 
 ml emtoworkshop
 ```
+
+```bash
+usereservation emtoworkshop-2024-04-16
+```
+copy exercise to your own place (e.g home)
+```bash
+cp -r /proj/vasp-ws2024/emto_ws/exercise ~/
+```
+
 ````
 
 ````{group-tab} Leonardo_Booster
 ```bash
 module use /leonardo_scratch/fast/EUHPC_TD02_030/emto_ws2024/modules
 ml emtoworkshop
 ```
+copy exercise to your own place (e.g home)
+```bash
+cp -r /leonardo_scratch/fast/EUHPC_TD02_030/emto_ws2024/exercise ~/
+```
 ````
 `````