Feature: add nbands_mul for setting multiply for default nbands and fix initial mag for SOC (#5946)

dyzheng · dyzheng · web-flow · commit 19a1b13a71be · 2025-03-04T08:58:25.000+08:00
* Feature: add nbands_mul for setting multiply for default nbands

* Fix: not autoset atomic mag with lspinorb only

* Fix: reference in tests with initial magnetization changed

---------

Co-authored-by: dyzheng &lt;zhengdy@bjaisi.com&gt;
diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -60,6 +60,7 @@
     - [basis\_type](#basis_type)
     - [ks\_solver](#ks_solver)
     - [nbands](#nbands)
+    - [nbands_mul](#nbands_mul)
     - [nelec](#nelec)
     - [nelec\_delta](#nelec_delta)
     - [nupdown](#nupdown)
@@ -967,9 +968,15 @@ calculations.
 - **Type**: Integer
 - **Description**: The number of Kohn-Sham orbitals to calculate. It is recommended to setup this value, especially when smearing techniques are utilized, more bands should be included.
 - **Default**:
-  - nspin=1: max(1.2\*occupied_bands, occupied_bands + 10)
-  - nspin=2: max(1.2\*nelec_spin, nelec_spin + 10), in which nelec_spin = max(nelec_spin_up, nelec_spin_down)
-  - nspin=4: max(1.2\*nelec, nelec + 20)
+  - nspin=1: max(`nbands_mul`\*occupied_bands, occupied_bands + 10)
+  - nspin=2: max(`nbands_mul`\*nelec_spin, nelec_spin + 10), in which nelec_spin = max(nelec_spin_up, nelec_spin_down)
+  - nspin=4: max(`nbands_mul`\*nelec, nelec + 20)
+
+### nbands_mul
+
+- **Type**: Real
+- **Description**: the multiply value of default formular of `nbands`. It is recommended that the user set a larger default multiplier for systems with complex electron levels near the Fermi surface, such as `2.0`.
+- **Default**: 1.2
 
 ### nelec
 
diff --git a/source/module_cell/read_atoms.cpp b/source/module_cell/read_atoms.cpp
@@ -862,7 +862,9 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn
                 }
             }
         }
-        if (autoset_mag)
+	// atomic initial magnetism will be autoset if user set zero for every atom
+	// one exception is `lspinorb 1` with `noncolin 0`, this setting imply no-mag material but SOC included
+        if (autoset_mag && !PARAM.inp.lspinorb || PARAM.inp.noncolin)
         {
             if(PARAM.inp.nspin==4)
             {
diff --git a/source/module_elecstate/cal_nelec_nband.cpp b/source/module_elecstate/cal_nelec_nband.cpp
@@ -84,7 +84,7 @@ void cal_nbands(const int& nelec, const int& nlocal, const std::vector<double>&
         if (PARAM.inp.nspin == 1)
         {
             const int nbands1 = static_cast<int>(occupied_bands) + 10;
-            const int nbands2 = static_cast<int>(1.2 * occupied_bands) + 1;
+            const int nbands2 = static_cast<int>(PARAM.inp.nbands_mul * occupied_bands) + 1;
             nbands = std::max(nbands1, nbands2);
             if (PARAM.inp.basis_type != "pw") {
                 nbands = std::min(nbands, nlocal);
@@ -93,7 +93,7 @@ void cal_nbands(const int& nelec, const int& nlocal, const std::vector<double>&
         else if (PARAM.inp.nspin == 4)
         {
             const int nbands3 = nelec + 20;
-            const int nbands4 = static_cast<int>(1.2 * nelec) + 1;
+            const int nbands4 = static_cast<int>(PARAM.inp.nbands_mul * nelec) + 1;
             nbands = std::max(nbands3, nbands4);
             if (PARAM.inp.basis_type != "pw") {
                 nbands = std::min(nbands, nlocal);
@@ -103,7 +103,7 @@ void cal_nbands(const int& nelec, const int& nlocal, const std::vector<double>&
         {
             const double max_occ = std::max(nelec_spin[0], nelec_spin[1]);
             const int nbands3 = static_cast<int>(max_occ) + 11;
-            const int nbands4 = static_cast<int>(1.2 * max_occ) + 1;
+            const int nbands4 = static_cast<int>(PARAM.inp.nbands_mul * max_occ) + 1;
             nbands = std::max(nbands3, nbands4);
             if (PARAM.inp.basis_type != "pw") {
                 nbands = std::min(nbands, nlocal);
diff --git a/source/module_io/read_input_item_elec_stru.cpp b/source/module_io/read_input_item_elec_stru.cpp
@@ -205,6 +205,18 @@ void ReadInput::item_elec_stru()
         };
         this->add_item(item);
     }
+    {
+        Input_Item item("nbands_mul");
+        item.annotation = "value to multiply the number of bands";
+        read_sync_double(input.nbands_mul);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if (para.input.nbands_mul < 1.0)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "nbands_mul should be greater than 1.0");
+            }
+        };
+        this->add_item(item);
+    }
     {
         Input_Item item("nelec");
         item.annotation = "input number of electrons";
diff --git a/source/module_parameter/input_parameter.h b/source/module_parameter/input_parameter.h
@@ -75,6 +75,7 @@ struct Input_para
     std::string basis_type = "pw";     ///< xiaohui add 2013-09-01, for structural adjustment
     bool use_paw = false;              ///< whether to use PAW in pw calculation
     int nbands = 0;                    ///< number of bands
+    double nbands_mul = 1.2;           ///< multiplier for nbands
     double nelec = 0.0;                ///< total number of electrons
     double nelec_delta = 0.0;          ///< change in the number of total electrons
     double nupdown = 0.0;
diff --git a/tests/integrate/104_PW_NC_magnetic/result.ref b/tests/integrate/104_PW_NC_magnetic/result.ref
@@ -1,5 +1,5 @@
-etotref -6156.9375288900891974
-etotperatomref -3078.4687644450
-totalforceref 2.221910
-totalstressref 76009.325784
-totaltimeref 13.66
+etotref -6156.9375268152816716
+etotperatomref -3078.4687634076
+totalforceref 2.210980
+totalstressref 76010.262300
+totaltimeref 3.16
diff --git a/tests/integrate/140_PW_15_SO/README b/tests/integrate/140_PW_15_SO/README
@@ -4,6 +4,7 @@ This test for:
 *kpoints 2*2*2
 *sg15 pseudopotential
 *smearing_method gauss
-*ks_solver cg
+*ks_solver dav_subspace
 *mixing_type broyden-kerker
 *mixing_beta 0.4
+*initial magnetic won't be autoset with SOC only
diff --git a/tests/integrate/140_PW_15_SO/result.ref b/tests/integrate/140_PW_15_SO/result.ref
@@ -1,5 +1,5 @@
-etotref -1678.3650981686614614
-etotperatomref -839.1825490843
-totalforceref 1.739332
-totalstressref 34372.194072
-totaltimeref 0.99
+etotref -1678.3523145468475377
+etotperatomref -839.1761572734
+totalforceref 2.046010
+totalstressref 34365.396224
+totaltimeref 0.89
diff --git a/tests/integrate/140_PW_15_SO_wfcinit/STRU b/tests/integrate/140_PW_15_SO_wfcinit/STRU
@@ -13,11 +13,11 @@ ATOMIC_POSITIONS
 Direct //Cartesian or Direct coordinate.
 
 As
-0
+1.0
 1
 0.2500000          0.2500000          0.25000000     0 0 0
 
 Ga              //Element Label
-0
+1.0
 1              //number of atom
 0.00000          0.00000          0.000000     0 0 0
diff --git a/tests/integrate/204_NO_KP_NC/INPUT b/tests/integrate/204_NO_KP_NC/INPUT
@@ -23,7 +23,7 @@ smearing_sigma			0.02
 
 #Parameters (5.Mixing)
 mixing_type      broyden
-mixing_beta      0.7
+mixing_beta      0.2
 mixing_ndim      15
 mixing_gg0       1.0
 
diff --git a/tests/integrate/204_NO_KP_NC/result.ref b/tests/integrate/204_NO_KP_NC/result.ref
@@ -1,4 +1,4 @@
-etotref -6436.214785882292
-etotperatomref -3218.1073929411
-totalforceref 0.000002
-totaltimeref 10.22
+etotref -6436.214785907474
+etotperatomref -3218.1073929537
+totalforceref 0.000004
+totaltimeref 9.89
diff --git a/tests/integrate/240_NO_KP_15_SO/result.ref b/tests/integrate/240_NO_KP_15_SO/result.ref
@@ -1,5 +1,5 @@
-etotref -1964.0663947982982336
-etotperatomref -982.0331973991
-totalforceref 0.162298
-totalstressref 1877.059021
-totaltimeref 2.87
+etotref -1964.0663947983234721
+etotperatomref -982.0331973992
+totalforceref 0.162510
+totalstressref 1877.059106
+totaltimeref 2.71
diff --git a/tests/integrate/240_NO_KP_15_SO_average/result.ref b/tests/integrate/240_NO_KP_15_SO_average/result.ref
@@ -1,3 +1,3 @@
-etotref -1956.345026588574
-etotperatomref -978.1725132943
-totaltimeref 1.75
+etotref -1956.154886109712
+etotperatomref -978.0774430549
+totaltimeref 2.08

Original file line number	Diff line number	Diff line change
`@@ -862,7 +862,9 @@ bool UnitCell::read_atom_positions(std::ifstream &ifpos, std::ofstream &ofs_runn`
`862`	`862`	`}`
`863`	`863`	`}`
`864`	`864`	`}`
`865`		`- if (autoset_mag)`
	`865`	`+ // atomic initial magnetism will be autoset if user set zero for every atom`
	`866`	+ // one exception is `lspinorb 1` with `noncolin 0`, this setting imply no-mag material but SOC included
	`867`	`+ if (autoset_mag && !PARAM.inp.lspinorb \|\| PARAM.inp.noncolin)`
`866`	`868`	`{`
`867`	`869`	`if(PARAM.inp.nspin==4)`
`868`	`870`	`{`