Adding GPU poisson Ctests and changes

dftfeDevelopers · Mar 11, 2024 · 43061d7 · 43061d7
1 parent 50cdd0e
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diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_15 b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_15
@@ -0,0 +1,103 @@
+number of atoms: 31
+number of atoms types: 1
+Z:12
+=============================================================================================================================
+number of electrons: 310
+number of eigen values: 180
+=============================================================================================================================
+-----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
+v1 : 1.176399999999999935e+01 0.000000000000000000e+00 0.000000000000000000e+00
+v2 : 0.000000000000000000e+00 1.917200000000000060e+01 0.000000000000000000e+00
+v3 : 0.000000000000000000e+00 0.000000000000000000e+00 2.037584570023999930e+01
+-----------------------------------------------------------------------------------------
+-----Fractional coordinates of atoms------ 
+AtomId 0: 2.500000000000000000e-01 2.500000000000000000e-01 4.166666666669999741e-01
+AtomId 1: 2.500000000000000000e-01 0.000000000000000000e+00 2.500000000000000000e-01
+AtomId 2: 0.000000000000000000e+00 2.500000000000000000e-01 1.666666666670000019e-01
+AtomId 3: 0.000000000000000000e+00 0.000000000000000000e+00 5.000000000000000000e-01
+AtomId 4: 2.500000000000000000e-01 2.500000000000000000e-01 9.166666666670000296e-01
+AtomId 5: 2.500000000000000000e-01 0.000000000000000000e+00 7.500000000000000000e-01
+AtomId 6: 0.000000000000000000e+00 2.500000000000000000e-01 6.666666666670000296e-01
+AtomId 7: 0.000000000000000000e+00 5.000000000000000000e-01 0.000000000000000000e+00
+AtomId 8: 2.500000000000000000e-01 7.500000000000000000e-01 4.166666666669999741e-01
+AtomId 9: 2.500000000000000000e-01 5.000000000000000000e-01 2.500000000000000000e-01
+AtomId 10: 0.000000000000000000e+00 7.500000000000000000e-01 1.666666666670000019e-01
+AtomId 11: 0.000000000000000000e+00 5.000000000000000000e-01 5.000000000000000000e-01
+AtomId 12: 2.500000000000000000e-01 7.500000000000000000e-01 9.166666666670000296e-01
+AtomId 13: 2.500000000000000000e-01 5.000000000000000000e-01 7.500000000000000000e-01
+AtomId 14: 0.000000000000000000e+00 7.500000000000000000e-01 6.666666666670000296e-01
+AtomId 15: 5.000000000000000000e-01 0.000000000000000000e+00 0.000000000000000000e+00
+AtomId 16: 7.500000000000000000e-01 2.500000000000000000e-01 4.166666666669999741e-01
+AtomId 17: 7.500000000000000000e-01 0.000000000000000000e+00 2.500000000000000000e-01
+AtomId 18: 5.000000000000000000e-01 2.500000000000000000e-01 1.666666666670000019e-01
+AtomId 19: 5.000000000000000000e-01 0.000000000000000000e+00 5.000000000000000000e-01
+AtomId 20: 7.500000000000000000e-01 2.500000000000000000e-01 9.166666666670000296e-01
+AtomId 21: 7.500000000000000000e-01 0.000000000000000000e+00 7.500000000000000000e-01
+AtomId 22: 5.000000000000000000e-01 2.500000000000000000e-01 6.666666666670000296e-01
+AtomId 23: 5.000000000000000000e-01 5.000000000000000000e-01 0.000000000000000000e+00
+AtomId 24: 7.500000000000000000e-01 7.500000000000000000e-01 4.166666666669999741e-01
+AtomId 25: 7.500000000000000000e-01 5.000000000000000000e-01 2.500000000000000000e-01
+AtomId 26: 5.000000000000000000e-01 7.500000000000000000e-01 1.666666666670000019e-01
+AtomId 27: 5.000000000000000000e-01 5.000000000000000000e-01 5.000000000000000000e-01
+AtomId 28: 7.500000000000000000e-01 7.500000000000000000e-01 9.166666666670000296e-01
+AtomId 29: 7.500000000000000000e-01 5.000000000000000000e-01 7.500000000000000000e-01
+AtomId 30: 5.000000000000000000e-01 7.500000000000000000e-01 6.666666666670000296e-01
+-----------------------------------------------------------------------------------------
+Number Image Charges 2094
+
+Finite element mesh information
+-------------------------------------------------
+FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 3
+FE interpolating polynomial order for electrostatics solve: 3
+FE interpolating polynomial order for nodal electron density computation: 5
+number of elements: 1440
+number of degrees of freedom for the Kohn-Sham eigenvalue problem : 52791
+-------------------------------------------------
+
+Setting initial guess for wavefunctions....
+
+Reading initial guess for electron-density.....
+
+Pseudopotential initalization....
+
+Starting SCF iterations....
+SCF iterations converged to the specified tolerance after: 15 iterations.
+
+Energy computations (Hartree) 
+-------------------
+ Total energy: -1673.62180253
+
+Absolute values of ion forces (Hartree/Bohr)
+--------------------------------------------------------------------------------------------
+AtomId 0: 0.001805,0.001878,0.013126
+AtomId 1: 0.002319,0.000000,0.003373
+AtomId 2: 0.000233,0.001707,0.140373
+AtomId 3: 0.000194,0.000000,0.004429
+AtomId 4: 0.001175,0.001333,0.013673
+AtomId 5: 0.001964,0.000000,0.000305
+AtomId 6: 0.000233,0.000011,0.138744
+AtomId 7: 0.000191,0.000000,0.000954
+AtomId 8: 0.001805,0.001877,0.013126
+AtomId 9: 0.003732,0.000000,0.001505
+AtomId 10: 0.000233,0.001707,0.140373
+AtomId 11: 0.000192,0.000000,0.000588
+AtomId 12: 0.001175,0.001333,0.013673
+AtomId 13: 0.000157,0.000000,0.001220
+AtomId 14: 0.000233,0.000011,0.138744
+AtomId 15: 0.000004,0.000000,0.001199
+AtomId 16: 0.001805,0.001878,0.013126
+AtomId 17: 0.002319,0.000000,0.003373
+AtomId 18: 0.000000,0.001220,0.140761
+AtomId 19: 0.000096,0.000000,0.000014
+AtomId 20: 0.001175,0.001333,0.013673
+AtomId 21: 0.001964,0.000000,0.000305
+AtomId 22: 0.000000,0.002938,0.140140
+AtomId 23: 0.000093,0.000000,0.004499
+AtomId 24: 0.001805,0.001877,0.013126
+AtomId 25: 0.003732,0.000000,0.001505
+AtomId 26: 0.000000,0.001220,0.140761
+AtomId 27: 0.000000,0.000000,0.000041
+AtomId 28: 0.001175,0.001333,0.013673
+AtomId 29: 0.000157,0.000000,0.001220
+AtomId 30: 0.000000,0.002938,0.140140
+--------------------------------------------------------------------------------------------
diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_16 b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputMg2x_16
@@ -0,0 +1,68 @@
+number of atoms: 31
+number of atoms types: 1
+Z:12
+=============================================================================================================================
+number of electrons: 310
+number of eigen values: 180
+=============================================================================================================================
+-----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
+v1 : 1.176399999999999935e+01 0.000000000000000000e+00 0.000000000000000000e+00
+v2 : 0.000000000000000000e+00 1.917200000000000060e+01 0.000000000000000000e+00
+v3 : 0.000000000000000000e+00 0.000000000000000000e+00 2.037584570023999930e+01
+-----------------------------------------------------------------------------------------
+-----Fractional coordinates of atoms------ 
+AtomId 0: 2.500000000000000000e-01 2.500000000000000000e-01 4.166666666669999741e-01
+AtomId 1: 2.500000000000000000e-01 0.000000000000000000e+00 2.500000000000000000e-01
+AtomId 2: 0.000000000000000000e+00 2.500000000000000000e-01 1.666666666670000019e-01
+AtomId 3: 0.000000000000000000e+00 0.000000000000000000e+00 5.000000000000000000e-01
+AtomId 4: 2.500000000000000000e-01 2.500000000000000000e-01 9.166666666670000296e-01
+AtomId 5: 2.500000000000000000e-01 0.000000000000000000e+00 7.500000000000000000e-01
+AtomId 6: 0.000000000000000000e+00 2.500000000000000000e-01 6.666666666670000296e-01
+AtomId 7: 0.000000000000000000e+00 5.000000000000000000e-01 0.000000000000000000e+00
+AtomId 8: 2.500000000000000000e-01 7.500000000000000000e-01 4.166666666669999741e-01
+AtomId 9: 2.500000000000000000e-01 5.000000000000000000e-01 2.500000000000000000e-01
+AtomId 10: 0.000000000000000000e+00 7.500000000000000000e-01 1.666666666670000019e-01
+AtomId 11: 0.000000000000000000e+00 5.000000000000000000e-01 5.000000000000000000e-01
+AtomId 12: 2.500000000000000000e-01 7.500000000000000000e-01 9.166666666670000296e-01
+AtomId 13: 2.500000000000000000e-01 5.000000000000000000e-01 7.500000000000000000e-01
+AtomId 14: 0.000000000000000000e+00 7.500000000000000000e-01 6.666666666670000296e-01
+AtomId 15: 5.000000000000000000e-01 0.000000000000000000e+00 0.000000000000000000e+00
+AtomId 16: 7.500000000000000000e-01 2.500000000000000000e-01 4.166666666669999741e-01
+AtomId 17: 7.500000000000000000e-01 0.000000000000000000e+00 2.500000000000000000e-01
+AtomId 18: 5.000000000000000000e-01 2.500000000000000000e-01 1.666666666670000019e-01
+AtomId 19: 5.000000000000000000e-01 0.000000000000000000e+00 5.000000000000000000e-01
+AtomId 20: 7.500000000000000000e-01 2.500000000000000000e-01 9.166666666670000296e-01
+AtomId 21: 7.500000000000000000e-01 0.000000000000000000e+00 7.500000000000000000e-01
+AtomId 22: 5.000000000000000000e-01 2.500000000000000000e-01 6.666666666670000296e-01
+AtomId 23: 5.000000000000000000e-01 5.000000000000000000e-01 0.000000000000000000e+00
+AtomId 24: 7.500000000000000000e-01 7.500000000000000000e-01 4.166666666669999741e-01
+AtomId 25: 7.500000000000000000e-01 5.000000000000000000e-01 2.500000000000000000e-01
+AtomId 26: 5.000000000000000000e-01 7.500000000000000000e-01 1.666666666670000019e-01
+AtomId 27: 5.000000000000000000e-01 5.000000000000000000e-01 5.000000000000000000e-01
+AtomId 28: 7.500000000000000000e-01 7.500000000000000000e-01 9.166666666670000296e-01
+AtomId 29: 7.500000000000000000e-01 5.000000000000000000e-01 7.500000000000000000e-01
+AtomId 30: 5.000000000000000000e-01 7.500000000000000000e-01 6.666666666670000296e-01
+-----------------------------------------------------------------------------------------
+Number Image Charges 2094
+
+Finite element mesh information
+-------------------------------------------------
+FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 3
+FE interpolating polynomial order for electrostatics solve: 3
+FE interpolating polynomial order for nodal electron density computation: 5
+number of elements: 1440
+number of degrees of freedom for the Kohn-Sham eigenvalue problem : 52791
+-------------------------------------------------
+
+Setting initial guess for wavefunctions....
+
+Reading initial guess for electron-density.....
+
+Pseudopotential initalization....
+
+Starting SCF iterations....
+SCF iterations converged to the specified tolerance after: 26 iterations.
+
+Energy computations (Hartree) 
+-------------------
+ Total energy: -1666.902177
diff --git a/testsGPU/pseudopotential/real/accuracyBenchmarks/outputN2_5 b/testsGPU/pseudopotential/real/accuracyBenchmarks/outputN2_5
@@ -0,0 +1,44 @@
+number of atoms: 2
+number of atoms types: 1
+Z:7
+=============================================================================================================================
+number of electrons: 10
+number of eigen values: 8
+=============================================================================================================================
+-----------Simulation Domain bounding vectors (lattice vectors in fully periodic case)-------------
+v1 : 2.000000000000000000e+01 0.000000000000000000e+00 0.000000000000000000e+00
+v2 : 0.000000000000000000e+00 2.000000000000000000e+01 0.000000000000000000e+00
+v3 : 0.000000000000000000e+00 0.000000000000000000e+00 2.000000000000000000e+01
+-----------------------------------------------------------------------------------------
+------------Cartesian coordinates of atoms (origin at center of domain)------------------
+AtomId 0: -1.300000000000000044e+00 0.000000000000000000e+00 0.000000000000000000e+00
+AtomId 1: 1.300000000000000044e+00 0.000000000000000000e+00 0.000000000000000000e+00
+-----------------------------------------------------------------------------------------
+
+Finite element mesh information
+-------------------------------------------------
+FE interpolating polynomial order for Kohn-Sham eigenvalue problem: 2
+FE interpolating polynomial order for electrostatics solve: 2
+FE interpolating polynomial order for nodal electron density computation: 4
+number of elements: 400
+number of degrees of freedom for the Kohn-Sham eigenvalue problem : 4529
+-------------------------------------------------
+
+Setting initial guess for wavefunctions....
+
+Reading initial guess for electron-density.....
+
+Pseudopotential initalization....
+
+Starting SCF iterations....
+SCF iterations converged to the specified tolerance after: 9 iterations.
+
+Energy computations (Hartree) 
+-------------------
+ Total energy: -19.66693754
+
+Absolute values of ion forces (Hartree/Bohr)
+--------------------------------------------------------------------------------------------
+AtomId 0: 0.323342,0.000000,0.000000
+AtomId 1: 0.323342,0.000000,0.000000
+--------------------------------------------------------------------------------------------
diff --git a/testsGPU/pseudopotential/real/jobscripts/crusher6GPUsMPS1.slurm b/testsGPU/pseudopotential/real/jobscripts/crusher6GPUsMPS1.slurm
@@ -18,9 +18,12 @@ srun -n 6 -c 1 ./dftfe parameterFileN2_1.prm > outputN2_1
 srun -n 6 -c 1 ./dftfe parameterFileN2_2.prm > outputN2_2
 srun -n 6 -c 1 ./dftfe parameterFileN2_3.prm > outputN2_3
 srun -n 6 -c 1 ./dftfe parameterFileN2_4.prm > outputN2_4
+srun -n 6 -c 1 ./dftfe parameterFileN2_5.prm > outputN2_5
 srun -n 6 -c 1 ./dftfe parameterFileMg2x_8.prm > outputMg2x_8
 srun -n 6 -c 1 ./dftfe parameterFileMg2x_9.prm > outputMg2x_9
 srun -n 6 -c 1 ./dftfe parameterFileMg2x_10.prm > outputMg2x_10
 srun -n 6 -c 1 ./dftfe parameterFileMg2x_11.prm > outputMg2x_11
 srun -n 6 -c 1 ./dftfe parameterFileMg2x_14.prm > outputMg2x_14
+srun -n 6 -c 1 ./dftfe parameterFileMg2x_15.prm > outputMg2x_15
+srun -n 6 -c 1 ./dftfe parameterFileMg2x_16.prm > outputMg2x_16
 
diff --git a/testsGPU/pseudopotential/real/jobscripts/frontierJobScript6GCDs6MPITasks.rc b/testsGPU/pseudopotential/real/jobscripts/frontierJobScript6GCDs6MPITasks.rc
@@ -27,8 +27,11 @@ srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileN2_1.prm > outputN2_1
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileN2_2.prm > outputN2_2
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileN2_3.prm > outputN2_3
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileN2_4.prm > outputN2_4
+srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileN2_5.prm > outputN2_5
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_8.prm > outputMg2x_8
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_9.prm > outputMg2x_9
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_10.prm > outputMg2x_10
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_11.prm > outputMg2x_11
 srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_14.prm > outputMg2x_14
+srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_15.prm > outputMg2x_15
+srun -n 6 -c 7 --gpu-bind closest $BASE/dftfe parameterFileMg2x_16.prm > outputMg2x_16
diff --git a/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm b/testsGPU/pseudopotential/real/jobscripts/matrixlabgpu18Tasks6GPUs.slurm
@@ -34,9 +34,12 @@ srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_1.prm > outputN2_1
 srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_2.prm > outputN2_2
 srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_3.prm > outputN2_3
 srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_4.prm > outputN2_4
+srun -n 6 --mpi=pmi2 ./dftfe parameterFileN2_5.prm > outputN2_5
 srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_8.prm > outputMg2x_8
 srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_9.prm > outputMg2x_9
 srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_10.prm > outputMg2x_10
 srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_11.prm > outputMg2x_11
 srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_14.prm > outputMg2x_14
+srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_15.prm > outputMg2x_15
+srun -n 6 --mpi=pmi2 ./dftfe parameterFileMg2x_16.prm > outputMg2x_16
 
diff --git a/testsGPU/pseudopotential/real/jobscripts/perlmutter6Tasks6GPUs.slurm b/testsGPU/pseudopotential/real/jobscripts/perlmutter6Tasks6GPUs.slurm
@@ -21,8 +21,11 @@ srun ./dftfe parameterFileN2_1.prm > outputN2_1
 srun ./dftfe parameterFileN2_2.prm > outputN2_2
 srun ./dftfe parameterFileN2_3.prm > outputN2_3
 srun ./dftfe parameterFileN2_4.prm > outputN2_4
+srun ./dftfe parameterFileN2_5.prm > outputN2_5
 srun ./dftfe parameterFileMg2x_8.prm > outputMg2x_8
 srun ./dftfe parameterFileMg2x_9.prm > outputMg2x_9
 srun ./dftfe parameterFileMg2x_10.prm > outputMg2x_10
 srun ./dftfe parameterFileMg2x_11.prm > outputMg2x_11
 srun ./dftfe parameterFileMg2x_14.prm > outputMg2x_14
+srun ./dftfe parameterFileMg2x_15.prm > outputMg2x_15
+srun ./dftfe parameterFileMg2x_16.prm > outputMg2x_16
diff --git a/testsGPU/pseudopotential/real/jobscripts/summit.lsf b/testsGPU/pseudopotential/real/jobscripts/summit.lsf
@@ -16,11 +16,14 @@ jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe p
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileN2_2.prm > outputN2_2
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileN2_3.prm > outputN2_3
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileN2_4.prm > outputN2_4
+jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileN2_5.prm > outputN2_5
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_8.prm > outputMg2x_8
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_9.prm > outputMg2x_9
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_10.prm > outputMg2x_10
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_11.prm > outputMg2x_11
 jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_14.prm > outputMg2x_14
+jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_15.prm > outputMg2x_15
+jsrun --smpiargs "-gpu" -n 6 -a 1 -c 7 -g 1 -r 6 -d packed -b packed:7 ./dftfe parameterFileMg2x_16.prm > outputMg2x_16
 
 jsrun --smpiargs "-gpu" -n 6 -a 3 -c 7 -g 1 -r 6 -d packed -b packed:2 ./dftfe parameterFileMg2x_1.prm > outputMg2x_1
 jsrun --smpiargs "-gpu" -n 6 -a 3 -c 7 -g 1 -r 6 -d packed -b packed:2 ./dftfe parameterFileMg2x_1_spingpu.prm > outputMg2x_1_spin_gpu

diff --git a/testsGPU/pseudopotential/real/parameterFileMg2x_15.prm b/testsGPU/pseudopotential/real/parameterFileMg2x_15.prm
@@ -0,0 +1,70 @@
+set VERBOSITY = 0
+set REPRODUCIBLE OUTPUT=true
+
+subsection GPU
+ set USE GPU=true
+ set AUTO GPU BLOCK SIZES=false
+end
+
+subsection Boundary conditions
+ set PERIODIC1 = true
+ set PERIODIC2 = true
+ set PERIODIC3 = true
+end
+
+
+subsection DFT functional parameters
+ set EXCHANGE CORRELATION TYPE = 4
+ set PSEUDOPOTENTIAL CALCULATION = true
+ set PSEUDOPOTENTIAL FILE NAMES LIST = pseudoMg.inp
+end
+
+
+subsection Finite element mesh parameters
+ set POLYNOMIAL ORDER = 3
+ subsection Auto mesh generation parameters
+ set AUTO ADAPT BASE MESH SIZE=false
+ set ATOM BALL RADIUS = 2.0
+ set BASE MESH SIZE = 4.0
+ set MESH SIZE AROUND ATOM = 1.0
+ set MESH SIZE AT ATOM = 1.0
+ end
+end
+
+subsection Geometry
+ set NATOMS=31
+ set NATOM TYPES=1
+ set ATOMIC COORDINATES FILE = coordinatesMg2x.inp
+ set DOMAIN VECTORS FILE = domainVectorsMg2x.inp
+ subsection Optimization
+ set ION FORCE = true
+ end
+end
+
+subsection SCF parameters
+ set COMPUTE ENERGY EACH ITER = false
+ set MIXING PARAMETER =0.7
+ set MIXING METHOD=LOW_RANK_DIELECM_PRECOND
+ set MAXIMUM ITERATIONS = 100
+ set TEMPERATURE = 500
+ set TOLERANCE = 1e-6
+ set STARTING WFC=ATOMIC
+ subsection LOW RANK DIELECM PRECOND
+ set METHOD SUB TYPE=ADAPTIVE
+ set STARTING NORM LARGE DAMPING=2.0
+ set ADAPTIVE RANK REL TOL=0.1
+ set POISSON SOLVER ABS TOL=1.0e-10
+ end
+ subsection Eigen-solver parameters
+ set CHEBYSHEV POLYNOMIAL DEGREE = 20
+ set NUMBER OF KOHN-SHAM WAVEFUNCTIONS = 180
+ set CHEBY WFC BLOCK SIZE=45
+ set WFC BLOCK SIZE=45
+ set CHEBYSHEV FILTER TOLERANCE=1e-5
+ end
+end
+subsection Poisson problem parameters
+ set GPU MODE = true
+ set MAXIMUM ITERATIONS = 20000
+ set TOLERANCE = 1e-10
+end