Fix: update the example of vdwd3 acoording to the latest impl. (#5418)

examples/vdw/si2/INPUT2 → examples/vdw/si2-vdwd2/INPUT2

@@ -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-vdwd3/INPUT1

@@ -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-vdwd3/INPUT2

@@ -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-vdwd3/INPUT3

@@ -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
+

examples/vdw/si2-vdwd3/KPT

@@ -0,0 +1,4 @@
+K_POINTS
+0
+Gamma
+4 4 4 0 0 0

examples/vdw/si2-vdwd3/STRU

@@ -0,0 +1,24 @@
+#This is the atom file containing all the information
+#about the lattice structure.
+
+ATOMIC_SPECIES
+Si 1.000 Si_ONCV_PBE-1.0.upf 	#Element, Mass, Pseudopotential
+
+NUMERICAL_ORBITAL
+Si_gga_6au_100Ry_2s2p1d.orb
+
+LATTICE_CONSTANT
+10.2  			#Lattice constant
+
+LATTICE_VECTORS
+0.5 0.5 0.0 		#Lattice vector 1
+0.5 0.0 0.5 		#Lattice vector 2
+0.0 0.5 0.5 		#Lattice vector 3
+
+ATOMIC_POSITIONS
+Cartesian 		#Cartesian(Unit is LATTICE_CONSTANT)
+Si 			#Name of element	
+0.0			#Magnetic for this element.
+2			#Number of atoms
+0.00 0.00 0.00 0 0 0	#x,y,z, move_x, move_y, move_z
+0.25 0.25 0.25 1 1 1

examples/vdw/si2-vdwd3/run.sh

@@ -0,0 +1,33 @@
+#!/bin/bash
+
+ABACUS_PATH=$(awk -F "=" '$1=="ABACUS_PATH"{print $2}' ../../SETENV)
+ABACUS_NPROCS=$(awk -F "=" '$1=="ABACUS_NPROCS"{print $2}' ../../SETENV)
+ABACUS_THREADS=$(awk -F "=" '$1=="ABACUS_THREADS"{print $2}' ../../SETENV)
+
+cp INPUT1 INPUT
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf1.output
+mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf1.log
+cp INPUT2 INPUT
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf2.output
+mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf2.log
+cp INPUT3 INPUT
+OMP_NUM_THREADS=${ABACUS_THREADS} mpirun -np ${ABACUS_NPROCS} ${ABACUS_PATH} | tee scf3.output
+mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf3.log
+rm INPUT
+
+if [[ ! -f scf1.output ]] ||
+   [[ ! -f scf2.output ]] ||
+   [[ ! -f scf3.output ]] || 
+   [[ ! -f OUT.ABACUS/running_scf1.log ]] ||
+   [[ ! -f OUT.ABACUS/running_scf2.log ]] ||
+   [[ ! -f OUT.ABACUS/running_scf3.log ]] ||
+   [[ ! ( "$(tail -1 OUT.ABACUS/running_scf1.log)" == " Total  Time  :"* ) ]] ||
+   [[ ! ( "$(tail -1 OUT.ABACUS/running_scf2.log)" == " Total  Time  :"* ) ]] ||
+   [[ ! ( "$(tail -1 OUT.ABACUS/running_scf3.log)" == " Total  Time  :"* ) ]]
+then
+	echo "job is failed!"
+	exit 1
+else
+	echo "job is successed!"
+	exit 0
+fi