update some INPUT parameters again

Author: YuLiu98

doc/examples/band-struc.md

@@ -21,7 +21,7 @@ read_file_dir   ./
 #Parameters (Accuracy)
 ecutwfc 60
 scf_nmax 50
-scf_thr 1.0e-9
+scf_thr_rho 1.0e-9
 diag_thr_e 1.0e-7
 
 #Parameters (File)

doc/examples/basic-lcao.md

@@ -52,7 +52,7 @@ basis:
  ---------------------------------------------------------
  SELF-CONSISTENT : 
  ---------------------------------------------------------
- ITER   ETOT(eV)       EDIFF(eV)      SCF_THR      TIME(s)    
+ ITER   ETOT(eV)       EDIFF(eV)      SCF_THR_RHO      TIME(s)    
  GE1    -2.138667e+02  0.000000e+00   1.652e-01  4.690e+00  
  GE2    -2.139153e+02  -4.859216e-02  3.480e-02  4.970e+00  
  GE3    -2.139161e+02  -8.407097e-04  4.131e-03  4.760e+00  

doc/examples/basic-pw.md

@@ -16,7 +16,7 @@ For this example, the input files are:
     suffix Si2_diamond
     symmetry 1
     scf_nmax 60
-    scf_thr 1.0e-9
+    scf_thr_rho 1.0e-9
     out_chg 1
     ```
 
@@ -50,7 +50,7 @@ For this example, the input files are:
 
     - scf_nmax
         The maximal iteration number for electronic-structure calculations.
-    - scf_thr
+    - scf_thr_rho
         Tolerance of the difference of charge density, below which the self-consistent calculation is considered to be converged.
     - out_chg
         Print out the charge density(=1) or not(=0).
@@ -131,7 +131,7 @@ The following typical output information will be printed to the screen:
  -------------------------------------------
  SELF-CONSISTENT : 
  -------------------------------------------
- ITER   ETOT(eV)       EDIFF(eV)      SCF_THR      CG_ITER    TIME(S)    
+ ITER   ETOT(eV)       EDIFF(eV)      SCF_THR_RHO      CG_ITER    TIME(S)    
  CG1    -2.154524e+02  0.000000e+00   6.855e-02  1.000e+00  1.290e+00  
  CG2    -2.154992e+02  -4.673475e-02  2.378e-03  2.000e+00  8.400e-01  
  CG3    -2.155050e+02  -5.882715e-03  8.220e-05  2.594e+00  9.000e-01  

doc/examples/dispersion.md

@@ -25,7 +25,7 @@ Below is an example using DFT + dispersion calculation:
 INPUT_PARAMETERS
 ntype                         2
 ecutwfc                       20
-scf_thr                           1e-06
+scf_thr_rho                           1e-06
 scf_nmax                         400
 basis_type                    lcao
 ks_solver                     genelpa
@@ -125,7 +125,7 @@ The files (`Sn_ONCV_PBE-1.0.upf`,`Te_ONCV_PBE-1.0.upf`,`Sn_pbe_9.0au_100Ry_2s2p2
  ---------------------------------------------------------
  SELF-CONSISTENT : 
  ---------------------------------------------------------
- ITER   ETOT(eV)       EDIFF(eV)      SCF_THR      TIME(s)    
+ ITER   ETOT(eV)       EDIFF(eV)      SCF_THR_RHO      TIME(s)    
  GE1    -4.263615e+03  0.000000e+00   1.030e-01  1.030e+00  
  GE2    -4.262783e+03  8.325232e-01   6.041e-02  1.010e+00  
  GE3    -4.262610e+03  1.722243e-01   2.263e-02  1.040e+00  

doc/examples/dos.md

@@ -23,7 +23,7 @@ read_file_dir   ./
 ecutwfc 60
 symmetry 1
 scf_nmax 50
-scf_thr 1.0e-9
+scf_thr_rho 1.0e-9
 diag_thr_e 1.0e-7
 
 #Parameters (File)

doc/examples/force.md

@@ -15,17 +15,17 @@ default.
 ```
 calculation relax
 gamma_only 1
-relax_nstep 100
+relax_nmax 100
 force_thr_ev 0.01
 relax_method cg
 out_stru 1
-bfgs_init 0.5
+relax_bfgs_init 0.5
 ```
 
 - `calculation` relax
 
     relax atom positions with fixed lattice vectors.
-- `relax_nstep`
+- `relax_nmax`
 
     the maximal number of ionic iteration steps.
 - `force_thr_ev`
@@ -44,7 +44,7 @@ bfgs_init 0.5
 
 - `cg_bfgs`
 
-    A mixed cg-bfgs method. For detail description, check out the variable relax_cg_thr in the [list of input keywords](../input-main.md#cg-threshold).
+    A mixed cg-bfgs method. For detail description, check out the variable relax_cg_thr_e in the [list of input keywords](../input-main.md#cg-threshold).
 
 - `sd`
 
@@ -54,7 +54,7 @@ bfgs_init 0.5
 
     output the structure of each step or not.
 
-- `bfgs_init`
+- `relax_bfgs_init`
 
     the initial radius of the relaxation. We advise you not to change this parameter, unless you are sure that the initial structure is close to the final structure.
 

doc/examples/md.md

@@ -17,15 +17,15 @@ gamma_only          1
 calculation         md
 symmetry            0
 
-relax_nstep               10
+relax_nmax               10
 out_level           m
 relax_method         cg
 
 smearing_method            gaussian
 smearing_sigma               0.02
 #Parameters (3.PW)
 ecutwfc             30
-scf_thr                 1e-5
+scf_thr_rho                 1e-5
 scf_nmax               100
 
 #Parameters (5.LCAO)

doc/examples/potential.md

@@ -13,7 +13,7 @@ gamma_only 0
 
 #Parameters (2.Iteration)
 ecutwfc 50
-scf_thr 1e-8
+scf_thr_rho 1e-8
 scf_nmax 200
 
 #Parameters (3.Basis)

doc/examples/stress.md

@@ -14,11 +14,11 @@ Here is an example for the Si crystal.
 ```
 suffix Si
 calculation cell-relax
-relax_nstep 100
+relax_nmax 100
 force_thr_ev 0.01
 relax_method cg
 out_stru 1
-bfgs_init 0.5
+relax_bfgs_init 0.5
 press1 0
 press2 0
 press3 0

doc/examples/tddft.md

@@ -23,8 +23,8 @@ smearing_sigma 0.02
 basis_type lcao
 out_chg 1
 gamma_only 0
-relax_nstep 2000
-scf_thr 1.0e-6
+relax_nmax 2000
+scf_thr_rho 1.0e-6
 md_type 0
 md_dt 0.01
 md_tfirst 30