Version with easier and automated installation

tutorials/tutorial1/readme.txt

@@ -12,7 +12,7 @@ The atoms are in a non-centrosymmetric arrangement due to their movement in Z di
 
 $ init_lapw -b -vxc 13 -ecut -6 -numk 230
 
-Here "-vxc 13" stands for PBE-GGA as exchange correlation function."-ecut -6" means the separation  energy of -6 Ry has been chosen to separate core electron from valance electron. �-numk 230" means that 230 k points has been chosen in Brillouin zone which generates 6*6*6 size k-mesh in the symmetric Brillouin zone
+Here "-vxc 13" stands for PBE-GGA as exchange correlation function."-ecut -6" means the separation  energy of -6 Ry has been chosen to separate core electron from valance electron. "-numk 230" means that 230 k points has been chosen in Brillouin zone which generates 6*6*6 size k-mesh in the symmetric Brillouin zone
 
 1.3 Execute WIEN2k scf calculation
 
@@ -98,7 +98,7 @@ Enter 6:6:6 at the prompt
 
   TOTAL POLARIZATION:        [1.390378584176154e-11, 1.3821906276378503e-11, 1.4486341471349937e-11]]
 
-Note: Different pi wrapping doesn�t affect the result in this case 
+Note: Different pi wrapping doesn't affect the result in this case 
 
 
 3 Spontaneous polarization 

tutorials/tutorial2/readme.txt

@@ -1,6 +1,6 @@
             Calculation of Born effective charge of GaAs 
 
-For the calculation of Born effective charge of As in GaAs one of the 4 As atoms has been displaced along Z-axis form it�s equilibrium position by +0.01(lambda1) and -0.01(lambda2) in fractional coordinates.
+For the calculation of Born effective charge of As in GaAs one of the 4 As atoms has been displaced along Z-axis form it's equilibrium position by +0.01(lambda1) and -0.01(lambda2) in fractional coordinates.
 
 
 1 Case lambda1
@@ -12,7 +12,7 @@ Calculation of total phase (sum of electronic and ionic phase) for state where t
 
 $ init_lapw -b -vxc 13 -ecut -6 -numk 230
 
-Here "-vxc 13" stands for PBE-GGA as exchange correlation function."-ecut -6" means the separation  energy of -6 Ry has been chosen to separate core electron from valance electron. �-numk 230" means that 230 k points has been chosen in Brillouion zone which generates 6*6*6 size k-mesh in the symmetric Brillouion zone
+Here "-vxc 13" stands for PBE-GGA as exchange correlation function."-ecut -6" means the separation  energy of -6 Ry has been chosen to separate core electron from valance electron. "-numk 230" means that 230 k points has been chosen in Brillouion zone which generates 6*6*6 size k-mesh in the symmetric Brillouion zone
 
 1.3 Execute WIEN2k scf calculation
 
@@ -107,12 +107,12 @@ Z*_zz=(1/2*pi)*d_phi/d_rho
 Where,
 Z*_zz is the born effective charge in Z direction for applied perturbation in Z direction.
 d_phi is difference in total phase (sum of electronic and ionic phase) between the two structure(in the units of 2*pi)= 0.97814709926563959-1.0218558597965477= -0.04370876053090811(in the units of 2*pi)
-d_rho is the relative displacement of the particular atom(in fractional coordinate)= 0.01�(-0.01)= 0.02
+d_rho is the relative displacement of the particular atom(in fractional coordinate)= 0.01-(-0.01)= 0.02
 
 So, 
 Z*_zz=(1/2*pi)* (-0.04370876053090811*2*pi)/0.02= -2.1854380265454054
 
-Note: Here 2 values of total phase (sum of electronic and ionic phase) for both the cases are reported. When calculating the difference in total phase between two structures, one has to be careful of pi wrapping artifact. For example in this current study if the difference in phase is taken from the 2*pi modulo values this will lead to a phase difference of -0.04370876053090811. On the other hand if the difference is taken from �pi to +pi domain values this lead to a phase difference of 1.956291239469092. It has be realized that both this difference values represents the difference between both the cases but they just consider different paths when the phase difference is considered in a 2*pi(360 degree) circle[see �BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package� for more details]. Taking the biggest difference (1.956291239469092) in phase will lead to inappropriate results. So while taking the difference in phase one has to take the smallest number which is -0.04370876053090811 in this case. This should also be taken care of while calculating the difference in polarization. In this particular case putting the smallest difference will lead to a born effective charge of -2.1854380265454054 for As.
+Note: Here 2 values of total phase (sum of electronic and ionic phase) for both the cases are reported. When calculating the difference in total phase between two structures, one has to be careful of pi wrapping artifact. For example in this current study if the difference in phase is taken from the 2*pi modulo values this will lead to a phase difference of -0.04370876053090811. On the other hand if the difference is taken from -pi to +pi domain values this lead to a phase difference of 1.956291239469092. It has be realized that both this difference values represents the difference between both the cases but they just consider different paths when the phase difference is considered in a 2*pi(360 degree) circle[see "BerryPI: A software for studying polarization of crystalline solids with WIEN2k density functional all-electron package" for more details]. Taking the biggest difference (1.956291239469092) in phase will lead to inappropriate results. So while taking the difference in phase one has to take the smallest number which is -0.04370876053090811 in this case. This should also be taken care of while calculating the difference in polarization. In this particular case putting the smallest difference will lead to a born effective charge of -2.1854380265454054 for As.