Merge pull request #10 from ESROAMER/no_force

merge from ESROAMER:no_force

Author: 1041176461

docs/advanced/input_files/input-main.md

@@ -88,6 +88,9 @@
     - [scf\_thr](#scf_thr)
     - [scf\_ene\_thr](#scf_ene_thr)
     - [scf\_thr\_type](#scf_thr_type)
+    - [scf\_os\_stop](#scf_os_stop)
+    - [scf\_os\_thr](#scf_os_thr)
+    - [scf\_os\_ndim](#scf_os_ndim)
     - [chg\_extrap](#chg_extrap)
     - [lspinorb](#lspinorb)
     - [noncolin](#noncolin)
@@ -1205,6 +1208,29 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The
 
 - **Default**: 1 (plane-wave basis), or 2 (localized atomic orbital basis).
 
+### scf_os_stop
+
+- **Type**: bool
+- **Description**: For systems that are difficult to converge, the SCF process may exhibit oscillations in charge density, preventing further progress toward the specified convergence criteria and resulting in continuous oscillation until the maximum number of steps is reached; this greatly wastes computational resources. To address this issue, this function allows ABACUS to terminate the SCF process early upon detecting oscillations, thus reducing subsequent meaningless calculations. The detection of oscillations is based on the slope of the logarithm of historical drho values.. To this end, Least Squares Method is used to calculate the slope of the logarithmically taken drho for the previous `scf_os_ndim` iterations. If the calculated slope is larger than `scf_os_thr`, stop the SCF.
+
+  - **0**: The SCF will continue to run regardless of whether there is oscillation or not. 
+  - **1**: If the calculated slope is larger than `scf_os_thr`, stop the SCF.
+
+- **Default**: false
+
+### scf_os_thr
+
+- **Type**: double
+- **Description**: The slope threshold to determine if the SCF is stuck in a charge density oscillation. If the calculated slope is larger than `scf_os_thr`, stop the SCF.
+
+- **Default**: -0.01
+
+### scf_os_ndim
+
+- **Type**: int
+- **Description**: To determine the number of old iterations' `drho` used in slope calculations.
+- **Default**: `mixing_ndim`
+
 ### chg_extrap
 
 - **Type**: String

examples/vdw/si2/INPUT1 renamed to examples/vdw/si2-vdwd2/INPUT1

@@ -1,5 +1,6 @@
-#INPUT file for applying D3(BJ) correction
-#with default VdW parameters
+#INPUT file for applying D2 correction
+#where I chose to manually set the C6 parameter
+#in file c6.txt
 #in pw basis
 
 INPUT_PARAMETERS
@@ -12,4 +13,5 @@ ecutwfc			50
 scf_nmax		100
 scf_thr                 1e-6
 basis_type		pw
-vdw_method 		d3_bj
+vdw_method 		d2
+vdw_C6_file		c6.txt

examples/vdw/si2/INPUT2 renamed to examples/vdw/si2-vdwd2/INPUT2

@@ -0,0 +1,15 @@
+#INPUT file for applying D3(BJ) correction
+#in lcao basis
+
+INPUT_PARAMETERS
+#Parameters    (General)
+pseudo_dir      ../../../tests/PP_ORB
+orbital_dir     ../../../tests/PP_ORB
+ntype           1    
+#Parameters (Accuracy)
+ecutwfc         50
+scf_nmax        100
+scf_thr         1e-6
+basis_type      lcao
+vdw_method      d3_bj
+dft_functional  MGGA_X_SCAN+MGGA_C_SCAN

examples/vdw/si2/KPT renamed to examples/vdw/si2-vdwd2/KPT

@@ -0,0 +1,15 @@
+#INPUT file for applying D3(BJ) correction
+#in pw basis
+
+INPUT_PARAMETERS
+#Parameters    (General)
+pseudo_dir      ../../../tests/PP_ORB
+orbital_dir     ../../../tests/PP_ORB
+ntype           1    
+#Parameters (Accuracy)
+ecutwfc         50
+scf_nmax        100
+scf_thr         1e-6
+basis_type      pw
+vdw_method      d3_bj
+dft_functional  pbe

examples/vdw/si2/STRU renamed to examples/vdw/si2-vdwd2/STRU

@@ -0,0 +1,21 @@
+#INPUT file for applying D3(BJ) correction
+#in lcao basis. This example illustrates 
+#the manually setting on vdw parameters
+
+INPUT_PARAMETERS
+#Parameters    (General)
+pseudo_dir      ../../../tests/PP_ORB
+orbital_dir     ../../../tests/PP_ORB
+ntype           1    
+#Parameters (Accuracy)
+ecutwfc         50
+scf_nmax        100
+scf_thr         1e-6
+basis_type      lcao
+vdw_method      d3_bj
+dft_functional  pbe
+vdw_s6          1.000
+vdw_s8          0.722
+vdw_a1          1.217
+vdw_a2          1.000
+