From 56a9a13b63dafe6d3040f64522b2774f599133a2 Mon Sep 17 00:00:00 2001
From: root <hongriTianqi>
Date: Thu, 3 Aug 2023 10:05:25 +0000
Subject: [PATCH 1/3] Fix: bx = 0 if nx is set mannualy in INPUT

---
 source/module_io/input.cpp | 14 +++-----------
 1 file changed, 3 insertions(+), 11 deletions(-)

diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
index 0331473c74f..0f61e3beefc 100644
--- a/source/module_io/input.cpp
+++ b/source/module_io/input.cpp
@@ -2712,17 +2712,9 @@ void Input::Default_2(void) // jiyy add 2019-08-04
             ModuleBase::GlobalFunc::AUTO_SET("lcao_ecut", ecutwfc);
         }
 
-        // if calculation is get_wf, function source/module_basis/module_pw/pw_basis_k_big.h/distribute_r()
-        // will calculate nbx/nby/nbz by divide nx/ny/nz by bx/by/bz, so bx/by/bz should not be 0
-        if (calculation == "get_wf")
-        {
-            if (!bx)
-                bx = 1;
-            if (!by)
-                by = 1;
-            if (!bz)
-                bz = 1;
-        }
+        if (!bx) bx = 1;
+        if (!by) by = 1;
+        if (!bz) bz = 1;
     }
 
     if (basis_type == "pw" || basis_type == "lcao_in_pw")

From 8abb4e51f5fbf6d2e3020c73e0c8cdc110bf593e Mon Sep 17 00:00:00 2001
From: root <hongriTianqi>
Date: Thu, 3 Aug 2023 10:12:27 +0000
Subject: [PATCH 2/3] add a line of comment

---
 source/module_io/input.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
index 0f61e3beefc..cbebc129efd 100644
--- a/source/module_io/input.cpp
+++ b/source/module_io/input.cpp
@@ -2712,6 +2712,7 @@ void Input::Default_2(void) // jiyy add 2019-08-04
             ModuleBase::GlobalFunc::AUTO_SET("lcao_ecut", ecutwfc);
         }
 
+        // set bx, by, bz
         if (!bx) bx = 1;
         if (!by) by = 1;
         if (!bz) bz = 1;

From 150aa3bb924c62e4ecc9db740b15735b20f95bcb Mon Sep 17 00:00:00 2001
From: root <hongriTianqi>
Date: Thu, 3 Aug 2023 10:24:06 +0000
Subject: [PATCH 3/3] add autoset bx/by/bz when set nx/ny/nz manually

---
 source/module_basis/module_pw/pw_basis_big.h | 30 ++++++++++++++++++++
 source/module_io/input.cpp                   | 15 +++++++---
 2 files changed, 41 insertions(+), 4 deletions(-)

diff --git a/source/module_basis/module_pw/pw_basis_big.h b/source/module_basis/module_pw/pw_basis_big.h
index 8716ddbdb32..51d0158ccab 100644
--- a/source/module_basis/module_pw/pw_basis_big.h
+++ b/source/module_basis/module_pw/pw_basis_big.h
@@ -283,6 +283,36 @@ class PW_Basis_Big: public PW_Basis
         this->nx = nx_in;
         this->ny = ny_in;
         this->nz = nz_in;
+        // autoset bx/by/bz if not set in INPUT
+        if (!this->bz)
+        {
+        this->autoset_big_cell_size(this->bz, nz, this->poolnproc);
+        }
+        if (!this->bx)
+        {
+        // if cz == cx, autoset bx==bz for keeping same symmetry
+        if (nx == nz)
+        {
+            this->bx = this->bz;
+        }
+        else
+        {
+            this->autoset_big_cell_size(this->bx, nx);
+        }
+        }
+        if (!this->by)
+        {
+        // if cz == cy, autoset by==bz for keeping same symmetry
+        if (ny == nz)
+        {
+            this->by = this->bz;
+        }
+        else
+        {
+            this->autoset_big_cell_size(this->by, ny);
+        }
+        }
+        this->bxyz = this->bx * this->by * this->bz;
         if(this->nx%this->bx != 0) this->nx += (this->bx - this->nx % this->bx);
         if(this->ny%this->by != 0) this->ny += (this->by - this->ny % this->by);
         if(this->nz%this->bz != 0) this->nz += (this->bz - this->nz % this->bz);
diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
index cbebc129efd..0331473c74f 100644
--- a/source/module_io/input.cpp
+++ b/source/module_io/input.cpp
@@ -2712,10 +2712,17 @@ void Input::Default_2(void) // jiyy add 2019-08-04
             ModuleBase::GlobalFunc::AUTO_SET("lcao_ecut", ecutwfc);
         }
 
-        // set bx, by, bz
-        if (!bx) bx = 1;
-        if (!by) by = 1;
-        if (!bz) bz = 1;
+        // if calculation is get_wf, function source/module_basis/module_pw/pw_basis_k_big.h/distribute_r()
+        // will calculate nbx/nby/nbz by divide nx/ny/nz by bx/by/bz, so bx/by/bz should not be 0
+        if (calculation == "get_wf")
+        {
+            if (!bx)
+                bx = 1;
+            if (!by)
+                by = 1;
+            if (!bz)
+                bz = 1;
+        }
     }
 
     if (basis_type == "pw" || basis_type == "lcao_in_pw")