Convergence Testing For NaAlH4

ConvergenceTest.md

1. K-mesh testing

K: 1 3 5 7 9 for the same ecut_wfc 46 ecut_rho 221

===================================================================================
K 1 ecut_wfc 46 ecut_rho 221
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00465788   -0.00683290    0.00295604
     atom    6 type  3   force =    -0.00465788    0.00683290   -0.00295604
     atom    7 type  3   force =    -0.00683290   -0.00465788    0.00295604
     atom    8 type  3   force =     0.00683290    0.00465788   -0.00295604
     atom    9 type  3   force =    -0.00465788    0.00683290    0.00295604
     atom   10 type  3   force =    -0.00683290   -0.00465788   -0.00295604
     atom   11 type  3   force =     0.00683290    0.00465788    0.00295604
     atom   12 type  3   force =     0.00465788   -0.00683290   -0.00295604
Total force:
0.024839
Stress and pressure (Ry/bohr**3) (kbar)
   0.00035788  -0.00000000   0.00000000           52.65       -0.00        0.00
   0.00000000   0.00035788   0.00000000            0.00       52.65        0.00
   0.00000000   0.00000000  -0.00002046            0.00        0.00       -3.01
===================================================================================
K 3 ecut_wfc 46 ecut_rho 221
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =     0.00202733    0.00299689   -0.00278010
     atom    6 type  3   force =    -0.00202733   -0.00299689    0.00278010
     atom    7 type  3   force =     0.00299689   -0.00202733   -0.00278010
     atom    8 type  3   force =    -0.00299689    0.00202733    0.00278010
     atom    9 type  3   force =    -0.00202733   -0.00299689   -0.00278010
     atom   10 type  3   force =     0.00299689   -0.00202733    0.00278010
     atom   11 type  3   force =    -0.00299689    0.00202733   -0.00278010
     atom   12 type  3   force =     0.00202733    0.00299689    0.00278010
Total force:
0.012906
Stress and pressure (Ry/bohr**3) (kbar)
   0.00009040   0.00000000   0.00000000           13.30        0.00        0.00
  -0.00000000   0.00009040   0.00000000           -0.00       13.30        0.00
   0.00000000   0.00000000   0.00007604            0.00        0.00       11.19
===================================================================================
K 5 ecut_wfc 46 ecut_rho 221
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00220320    0.00293187   -0.00266601
     atom    6 type  3   force =    -0.00220320   -0.00293187    0.00266601
     atom    7 type  3   force =     0.00293187   -0.00220320   -0.00266601
     atom    8 type  3   force =    -0.00293187    0.00220320    0.00266601
     atom    9 type  3   force =    -0.00220320   -0.00293187   -0.00266601
     atom   10 type  3   force =     0.00293187   -0.00220320    0.00266601
     atom   11 type  3   force =    -0.00293187    0.00220320   -0.00266601
     atom   12 type  3   force =     0.00220320    0.00293187    0.00266601
Total force:
0.012824
Stress and pressure (Ry/bohr**3) (kbar)
   0.00008699   0.00000000   0.00000000           12.80        0.00        0.00
  -0.00000000   0.00008699   0.00000000           -0.00       12.80        0.00
   0.00000000   0.00000000   0.00008446            0.00        0.00       12.42
===================================================================================
K 7 ecut_wfc 46 ecut_rho 221
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00208148    0.00296586   -0.00270244
     atom    6 type  3   force =    -0.00208148   -0.00296586    0.00270244
     atom    7 type  3   force =     0.00296586   -0.00208148   -0.00270244
     atom    8 type  3   force =    -0.00296586    0.00208148    0.00270244
     atom    9 type  3   force =    -0.00208148   -0.00296586   -0.00270244
     atom   10 type  3   force =     0.00296586   -0.00208148    0.00270244
     atom   11 type  3   force =    -0.00296586    0.00208148   -0.00270244
     atom   12 type  3   force =     0.00208148    0.00296586    0.00270244
Total force:
0.012785
Stress and pressure (Ry/bohr**3) (kbar)
   0.00008841   0.00000000  -0.00000000           13.00        0.00       -0.00
  -0.00000000   0.00008841   0.00000000           -0.00       13.00        0.00
   0.00000000   0.00000000   0.00008162            0.00        0.00       12.01
===================================================================================
K 9 ecut_wfc 46 ecut_rho 221
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =     0.00208422    0.00297367   -0.00271435
     atom    6 type  3   force =    -0.00208422   -0.00297367    0.00271435
     atom    7 type  3   force =     0.00297367   -0.00208422   -0.00271435
     atom    8 type  3   force =    -0.00297367    0.00208422    0.00271435
     atom    9 type  3   force =    -0.00208422   -0.00297367   -0.00271435
     atom   10 type  3   force =     0.00297367   -0.00208422    0.00271435
     atom   11 type  3   force =    -0.00297367    0.00208422   -0.00271435
     atom   12 type  3   force =     0.00208422    0.00297367    0.00271435
Total force:
0.012823
Stress and pressure (Ry/bohr**3) (kbar)
   0.00008838  -0.00000000   0.00000000           13.00       -0.00        0.00
   0.00000000   0.00008838   0.00000000            0.00       13.00        0.00
   0.00000000  -0.00000000   0.00008150            0.00       -0.00       11.99

**For the testing K=5 is converged, we choose K=7 for better precision. **

2. Ecutwfc tesing

Fix K = 7, then test Ecutwfc = 40, 60, 80. Ecutrho = Factor*Ecutwfc (Fix Factor=5)

===================================================================================
K 7 ecut_wfc 40 ecut_rho 200
Start run ${testType} ...
The command took 126 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00211754    0.00303026   -0.00276055
     atom    6 type  3   force =    -0.00211754   -0.00303026    0.00276055
     atom    7 type  3   force =     0.00303026   -0.00211754   -0.00276055
     atom    8 type  3   force =    -0.00303026    0.00211754    0.00276055
     atom    9 type  3   force =    -0.00211754   -0.00303026   -0.00276055
     atom   10 type  3   force =     0.00303026   -0.00211754    0.00276055
     atom   11 type  3   force =    -0.00303026    0.00211754   -0.00276055
     atom   12 type  3   force =     0.00211754    0.00303026    0.00276055
Total force:
0.013050
Stress and pressure (Ry/bohr**3) (kbar)
   0.00008116   0.00000000   0.00000000           11.94        0.00        0.00
  -0.00000000   0.00008116   0.00000000           -0.00       11.94        0.00
   0.00000000   0.00000000   0.00007430            0.00        0.00       10.93
===================================================================================
K 7 ecut_wfc 60 ecut_rho 300
Start run ${testType} ...
The command took 254 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =     0.00206287    0.00294774   -0.00268093
     atom    6 type  3   force =    -0.00206287   -0.00294774    0.00268093
     atom    7 type  3   force =     0.00294774   -0.00206287   -0.00268093
     atom    8 type  3   force =    -0.00294774    0.00206287    0.00268093
     atom    9 type  3   force =    -0.00206287   -0.00294774   -0.00268093
     atom   10 type  3   force =     0.00294774   -0.00206287    0.00268093
     atom   11 type  3   force =    -0.00294774    0.00206287   -0.00268093
     atom   12 type  3   force =     0.00206287    0.00294774    0.00268093
Total force:
0.012691
Stress and pressure (Ry/bohr**3) (kbar)
   0.00009592  -0.00000000   0.00000000           14.11       -0.00        0.00
   0.00000000   0.00009592   0.00000000            0.00       14.11        0.00
   0.00000000   0.00000000   0.00008913            0.00        0.00       13.11
===================================================================================
K 7 ecut_wfc 80 ecut_rho 400
Start run ${testType} ...
The command took 419 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00206234    0.00294808   -0.00267958
     atom    6 type  3   force =    -0.00206234   -0.00294808    0.00267958
     atom    7 type  3   force =     0.00294808   -0.00206234   -0.00267958
     atom    8 type  3   force =    -0.00294808    0.00206234    0.00267958
     atom    9 type  3   force =    -0.00206234   -0.00294808   -0.00267958
     atom   10 type  3   force =     0.00294808   -0.00206234    0.00267958
     atom   11 type  3   force =    -0.00294808    0.00206234   -0.00267958
     atom   12 type  3   force =     0.00206234    0.00294808    0.00267958
Total force:
0.012688
Stress and pressure (Ry/bohr**3) (kbar)
   0.00009601   0.00000000   0.00000000           14.12        0.00        0.00
  -0.00000000   0.00009601   0.00000000           -0.00       14.12        0.00
   0.00000000   0.00000000   0.00008924            0.00        0.00       13.13

**Ecutwfc > 40 and Ecutwfc <=60 is a good range. ** We choose 50

3. Factor testing

Fix Ecutwfc = 50, tesing Factor in Ecutrho = Factor*Ecutwfc. Factor = 1 2 3 4 5 6

===================================================================================
K 7 ecut_wfc 50 ecut_rho 50
Start run ${testType} ...
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
The command took 1 seconds to run.
Forces on each atoms (Ry/au)

Total force:

Stress and pressure (Ry/bohr**3) (kbar)

===================================================================================
K 7 ecut_wfc 50 ecut_rho 100
Start run ${testType} ...
The command took 130 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =     0.00190117    0.00285859   -0.00243711
     atom    6 type  3   force =    -0.00190117   -0.00285859    0.00243711
     atom    7 type  3   force =     0.00285859   -0.00190117   -0.00243711
     atom    8 type  3   force =    -0.00285859    0.00190117    0.00243711
     atom    9 type  3   force =    -0.00190117   -0.00285859   -0.00243711
     atom   10 type  3   force =     0.00285859   -0.00190117    0.00243711
     atom   11 type  3   force =    -0.00285859    0.00190117   -0.00243711
     atom   12 type  3   force =     0.00190117    0.00285859    0.00243711
Total force:
0.011908
Stress and pressure (Ry/bohr**3) (kbar)
   0.00011647  -0.00000000   0.00000000           17.13       -0.00        0.00
   0.00000000   0.00011647   0.00000000            0.00       17.13        0.00
   0.00000000   0.00000000   0.00010870            0.00        0.00       15.99
===================================================================================
K 7 ecut_wfc 50 ecut_rho 150
Start run ${testType} ...
The command took 186 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00206815    0.00293557   -0.00267582
     atom    6 type  3   force =    -0.00206815   -0.00293557    0.00267582
     atom    7 type  3   force =     0.00293557   -0.00206815   -0.00267582
     atom    8 type  3   force =    -0.00293557    0.00206815    0.00267582
     atom    9 type  3   force =    -0.00206815   -0.00293557   -0.00267582
     atom   10 type  3   force =     0.00293557   -0.00206815    0.00267582
     atom   11 type  3   force =    -0.00293557    0.00206815   -0.00267582
     atom   12 type  3   force =     0.00206815    0.00293557    0.00267582
Total force:
0.012666
Stress and pressure (Ry/bohr**3) (kbar)
   0.00009525  -0.00000000   0.00000000           14.01       -0.00        0.00
   0.00000000   0.00009525   0.00000000            0.00       14.01        0.00
   0.00000000   0.00000000   0.00008829            0.00        0.00       12.99
===================================================================================
K 7 ecut_wfc 50 ecut_rho 200
Start run ${testType} ...
The command took 222 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =     0.00207208    0.00295440   -0.00269240
     atom    6 type  3   force =    -0.00207208   -0.00295440    0.00269240
     atom    7 type  3   force =     0.00295440   -0.00207208   -0.00269240
     atom    8 type  3   force =    -0.00295440    0.00207208    0.00269240
     atom    9 type  3   force =    -0.00207208   -0.00295440   -0.00269240
     atom   10 type  3   force =     0.00295440   -0.00207208    0.00269240
     atom   11 type  3   force =    -0.00295440    0.00207208   -0.00269240
     atom   12 type  3   force =     0.00207208    0.00295440    0.00269240
Total force:
0.012735
Stress and pressure (Ry/bohr**3) (kbar)
   0.00009250   0.00000000   0.00000000           13.61        0.00        0.00
  -0.00000000   0.00009250   0.00000000           -0.00       13.61        0.00
   0.00000000   0.00000000   0.00008571            0.00        0.00       12.61
===================================================================================
K 7 ecut_wfc 50 ecut_rho 250
Start run ${testType} ...
The command took 262 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  3   force =     0.00207130    0.00295292   -0.00269076
     atom    6 type  3   force =    -0.00207130   -0.00295292    0.00269076
     atom    7 type  3   force =     0.00295292   -0.00207130   -0.00269076
     atom    8 type  3   force =    -0.00295292    0.00207130    0.00269076
     atom    9 type  3   force =    -0.00207130   -0.00295292   -0.00269076
     atom   10 type  3   force =     0.00295292   -0.00207130    0.00269076
     atom   11 type  3   force =    -0.00295292    0.00207130   -0.00269076
     atom   12 type  3   force =     0.00207130    0.00295292    0.00269076
Total force:
0.012728
Stress and pressure (Ry/bohr**3) (kbar)
   0.00009235   0.00000000   0.00000000           13.59        0.00        0.00
  -0.00000000   0.00009235   0.00000000           -0.00       13.59        0.00
   0.00000000   0.00000000   0.00008555            0.00        0.00       12.58
===================================================================================
K 7 ecut_wfc 50 ecut_rho 300
Start run ${testType} ...
The command took 252 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  2   force =     0.00000000    0.00000000   -0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    4 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom    5 type  3   force =     0.00207105    0.00295436   -0.00269165
     atom    6 type  3   force =    -0.00207105   -0.00295436    0.00269165
     atom    7 type  3   force =     0.00295436   -0.00207105   -0.00269165
     atom    8 type  3   force =    -0.00295436    0.00207105    0.00269165
     atom    9 type  3   force =    -0.00207105   -0.00295436   -0.00269165
     atom   10 type  3   force =     0.00295436   -0.00207105    0.00269165
     atom   11 type  3   force =    -0.00295436    0.00207105   -0.00269165
     atom   12 type  3   force =     0.00207105    0.00295436    0.00269165
Total force:
0.012732
Stress and pressure (Ry/bohr**3) (kbar)
   0.00009231  -0.00000000   0.00000000           13.58       -0.00        0.00
   0.00000000   0.00009231   0.00000000            0.00       13.58        0.00
   0.00000000   0.00000000   0.00008550            0.00        0.00       12.58

**Factor = 1 not work. Factor >=4 is okey. ** We choose 5.

Workflow to do the testing

#for K in 1 3 5 7 9 
#for K in 1 3 5 7 9 
for K in 7 
do
    #for wfc in 40 60 80 100 120
    for wfc in 50
    # for wfc in 46
    do
	    #for rho in 220 240 260 280 300 320 
	    #for rho in 221
	    for factor in 1 2 3 4 5 6 7 8
        do
            rho=$((factor * wfc))
            testType=NaAlH4.K${K}_wfc${wfc}_rho${rho}
            testType=NaAlH4.K${K}_wfc${wfc}_rho${rho}
            echo "==================================================================================="
            # echo ${testType}.in
            echo "K ${K} ecut_wfc ${wfc} ecut_rho ${rho}"
            # In macOS the grammar is different 
            sed "s/KVALUE/${K}/g" NaAlH4.temp | sed "s/ECUTWFC/${wfc}/g" | sed "s/ECUTRHO/${rho}/g" > ${testType}.in
            start_time=$(date +%s)
            echo 'Start run ${testType} ...'
            pw.x -input ${testType}.in > ${testType}.out
            end_time=$(date +%s)
            runtime=$((end_time-start_time))
            echo "The command took $runtime seconds to run."

            # Extract forces for each atoms
            forces=$(awk '/Forces acting on atoms/ {getline; getline; print; getline; print; getline; print; getline; print; getline; print; getline; print; getline; print; getline; print; getline; print; getline; print; getline; print; getline; print; getline; print}' ${testType}.out)


            # Extract Total force
            total_force=$(awk '/Total force/ {print $4}' ${testType}.out)


            # Extract stress tensor values
            stress_values=$(awk '/total   stress/ {getline; print; getline; print; getline; print}' ${testType}.out)

	          echo "Forces on each atoms (Ry/au)"
            echo "$forces"
            echo "Total force:"
            echo "$total_force"
	          echo "Stress and pressure (Ry/bohr**3) (kbar)"
            echo "$stress_values"
        done
    done
done

NaAlH4.temp

&CONTROL
 calculation='scf',
 outdir='.',
 prefix='NaAlH4',
 pseudo_dir='.',
 verbosity='low',
 tprnfor=.true.,
 tstress=.true.,
/



&SYSTEM
  ibrav = 0
  A =    4.94110
  nat = 12
  ntyp = 3
  ecutwfc = ECUTWFC,
  ecutrho = ECUTRHO,
  input_dft='pbe',
  occupations='smearing',
  smearing='mv',
  degauss=0.005d0,
/

&ELECTRONS
 conv_thr=1d-08,
 mixing_beta=0.7d0,
/



CELL_PARAMETERS {alat}
  1.000000000000000   0.000000000000000   0.000000000000000 
  0.000000000000000   1.000000000000000   0.000000000000000 
  0.500000000000000   0.500000000000000   1.112056363080577 
ATOMIC_SPECIES
  Na   22.98900  na_pbe_v1.5.uspp.F.UPF
  Al   26.98100  Al.pbe-n-kjpaw_psl.1.0.0.UPF
   H    1.00750  H.pbe-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Al   0.500000000000000   0.500000000000000   0.000000000000000 
Al   0.250000000000000   0.750000000000000   0.500000000000000 
Na   0.000000000000000   0.000000000000000   0.000000000000000 
Na   0.750000000000000   0.250000000000000   0.500000000000000 
 H   0.723208340000000   0.817509120000000   0.837955420000000 
 H   0.026791660000000   0.432490880000000   0.662044580000000 
 H   0.567509120000000   0.688836240000000   0.337955420000000 
 H   0.182490880000000   0.561163760000000   0.162044580000000 
 H   0.438836240000000   0.344535460000000   0.837955420000000 
 H   0.655464540000000   0.276791660000000   0.162044580000000 
 H   0.094535460000000   0.973208340000000   0.337955420000000 
 H   0.311163760000000   0.905464540000000   0.662044580000000 

K_POINTS {automatic}
 KVALUE KVALUE KVALUE  0 0 0

~/Dropbox/Aalto/DoctoralCourses/Compmatphys/Project/Step4/Step2 ❯ ./workflow.sh 14:08:20

===================================================================================
K 1 ecut_wfc 50 ecut_rho 221
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG
The command took 18 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00438636   -0.00000000   -0.00105540
     atom    2 type  1   force =    -0.00438636    0.00000000   -0.00105540
     atom    3 type  1   force =    -0.00438636    0.00000000    0.00105540
     atom    4 type  1   force =     0.00438636    0.00000000    0.00105540
     atom    5 type  3   force =     0.00129560    0.00000000    0.00472229
     atom    6 type  3   force =    -0.00129560   -0.00000000    0.00472229
     atom    7 type  3   force =    -0.00129560    0.00000000   -0.00472229
     atom    8 type  3   force =     0.00129560   -0.00000000   -0.00472229
     atom    9 type  2   force =    -0.00157402   -0.00177770   -0.00167040
     atom   10 type  2   force =     0.00157402   -0.00177770   -0.00167040
     atom   11 type  2   force =     0.00157402    0.00177770   -0.00167040
     atom   12 type  2   force =     0.00157402   -0.00177770    0.00167040
     atom   13 type  2   force =     0.00157402    0.00177770    0.00167040
Total force:
0.019080
Stress and pressure (Ry/bohr**3) (kbar)
   0.00000051   0.00000000   0.00000000            0.07        0.00        0.00
   0.00000000   0.00017518   0.00000000            0.00       25.77        0.00
   0.00000000   0.00000000   0.00006065            0.00        0.00        8.92
===================================================================================
K 3 ecut_wfc 50 ecut_rho 221
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG
The command took 68 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010109    0.00000000    0.00008736
     atom    2 type  1   force =    -0.00010109   -0.00000000    0.00008736
     atom    3 type  1   force =    -0.00010109    0.00000000   -0.00008736
     atom    4 type  1   force =     0.00010109   -0.00000000   -0.00008736
     atom    5 type  3   force =    -0.00002193    0.00000000   -0.00106898
     atom    6 type  3   force =     0.00002193   -0.00000000   -0.00106898
     atom    7 type  3   force =     0.00002193   -0.00000000    0.00106898
     atom    8 type  3   force =    -0.00002193    0.00000000    0.00106898
     atom    9 type  2   force =     0.00049721   -0.00358078    0.00266786
     atom   10 type  2   force =    -0.00049721   -0.00358078    0.00266786
     atom   11 type  2   force =    -0.00049721    0.00358078    0.00266786
     atom   12 type  2   force =    -0.00049721   -0.00358078   -0.00266786
     atom   13 type  2   force =    -0.00049721    0.00358078   -0.00266786
Total force:
0.017023
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005215   0.00000000   0.00000000            7.67        0.00        0.00
   0.00000000   0.00005606   0.00000000            0.00        8.25        0.00
   0.00000000   0.00000000   0.00005381            0.00        0.00        7.92
===================================================================================
K 5 ecut_wfc 50 ecut_rho 221
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG
The command took 201 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010285    0.00000000    0.00008816
     atom    2 type  1   force =    -0.00010285   -0.00000000    0.00008816
     atom    3 type  1   force =    -0.00010285    0.00000000   -0.00008816
     atom    4 type  1   force =     0.00010285    0.00000000   -0.00008816
     atom    5 type  3   force =    -0.00002431   -0.00000000   -0.00107071
     atom    6 type  3   force =     0.00002431    0.00000000   -0.00107071
     atom    7 type  3   force =     0.00002431   -0.00000000    0.00107071
     atom    8 type  3   force =    -0.00002431   -0.00000000    0.00107071
     atom    9 type  2   force =     0.00049825   -0.00358345    0.00267040
     atom   10 type  2   force =    -0.00049825   -0.00358345    0.00267040
     atom   11 type  2   force =    -0.00049825    0.00358345    0.00267040
     atom   12 type  2   force =    -0.00049825   -0.00358345   -0.00267040
     atom   13 type  2   force =    -0.00049825    0.00358345   -0.00267040
Total force:
0.017027
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005216   0.00000000   0.00000000            7.67        0.00        0.00
   0.00000000   0.00005603   0.00000000            0.00        8.24        0.00
   0.00000000   0.00000000   0.00005385            0.00        0.00        7.92
===================================================================================
K 7 ecut_wfc 50 ecut_rho 221
Start run ${testType} ...
ls
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG
The command took 472 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010281   -0.00000000    0.00008814
     atom    2 type  1   force =    -0.00010281    0.00000000    0.00008814
     atom    3 type  1   force =    -0.00010281    0.00000000   -0.00008814
     atom    4 type  1   force =     0.00010281   -0.00000000   -0.00008814
     atom    5 type  3   force =    -0.00002423   -0.00000000   -0.00107081
     atom    6 type  3   force =     0.00002423   -0.00000000   -0.00107081
     atom    7 type  3   force =     0.00002423   -0.00000000    0.00107081
     atom    8 type  3   force =    -0.00002423    0.00000000    0.00107081
     atom    9 type  2   force =     0.00049829   -0.00358348    0.00267041
     atom   10 type  2   force =    -0.00049829   -0.00358348    0.00267041
     atom   11 type  2   force =    -0.00049829    0.00358348    0.00267041
     atom   12 type  2   force =    -0.00049829   -0.00358348   -0.00267041
     atom   13 type  2   force =    -0.00049829    0.00358348   -0.00267041
Total force:
0.017027
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005216   0.00000000   0.00000000            7.67        0.00        0.00
   0.00000000   0.00005604   0.00000000            0.00        8.24        0.00
   0.00000000   0.00000000   0.00005385            0.00        0.00        7.92
===================================================================================
K 9 ecut_wfc 50 ecut_rho 221
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG
The command took 911 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010270    0.00000000    0.00008801
     atom    2 type  1   force =    -0.00010270    0.00000000    0.00008801
     atom    3 type  1   force =    -0.00010270   -0.00000000   -0.00008801
     atom    4 type  1   force =     0.00010270    0.00000000   -0.00008801
     atom    5 type  3   force =    -0.00002421    0.00000000   -0.00107071
     atom    6 type  3   force =     0.00002421    0.00000000   -0.00107071
     atom    7 type  3   force =     0.00002421   -0.00000000    0.00107071
     atom    8 type  3   force =    -0.00002421   -0.00000000    0.00107071
     atom    9 type  2   force =     0.00049832   -0.00358344    0.00267035
     atom   10 type  2   force =    -0.00049832   -0.00358344    0.00267035
     atom   11 type  2   force =    -0.00049832    0.00358344    0.00267035
     atom   12 type  2   force =    -0.00049832   -0.00358344   -0.00267035
     atom   13 type  2   force =    -0.00049832    0.00358344   -0.00267035
Total force:
0.017027
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005216   0.00000000   0.00000000            7.67        0.00        0.00
   0.00000000   0.00005604   0.00000000            0.00        8.24        0.00
   0.00000000   0.00000000   0.00005385            0.00        0.00        7.92

K = 5 is enough

(base) [huangj4@login3 Step2]$ cat QE_ecutwfc.log
cp: cannot stat ‘RbAlH4.in’: No such file or directory
===================================================================================
K 5 ecut_wfc 40 ecut_rho 200
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 60 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010184    0.00000000    0.00008142
     atom    2 type  1   force =    -0.00010184    0.00000000    0.00008142
     atom    3 type  1   force =    -0.00010184    0.00000000   -0.00008142
     atom    4 type  1   force =     0.00010184    0.00000000   -0.00008142
     atom    5 type  3   force =    -0.00003093    0.00000000   -0.00108226
     atom    6 type  3   force =     0.00003093   -0.00000000   -0.00108226
     atom    7 type  3   force =     0.00003093   -0.00000000    0.00108226
     atom    8 type  3   force =    -0.00003093    0.00000000    0.00108226
     atom    9 type  2   force =     0.00050605   -0.00366944    0.00273246
     atom   10 type  2   force =    -0.00050605   -0.00366944    0.00273246
     atom   11 type  2   force =    -0.00050605    0.00366944    0.00273246
     atom   12 type  2   force =    -0.00050605   -0.00366944   -0.00273246
     atom   13 type  2   force =    -0.00050605    0.00366944   -0.00273246
Total force:
0.017427
Stress and pressure (Ry/bohr**3) (kbar)
   0.00004448   0.00000000   0.00000000            6.54        0.00        0.00
   0.00000000   0.00004826   0.00000000            0.00        7.10        0.00
   0.00000000   0.00000000   0.00004609            0.00        0.00        6.78
===================================================================================
K 5 ecut_wfc 60 ecut_rho 300
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling:Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
 IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 73 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010441   -0.00000000    0.00008813
     atom    2 type  1   force =    -0.00010441    0.00000000    0.00008813
     atom    3 type  1   force =    -0.00010441    0.00000000   -0.00008813
     atom    4 type  1   force =     0.00010441   -0.00000000   -0.00008813
     atom    5 type  3   force =    -0.00002266   -0.00000000   -0.00106904
     atom    6 type  3   force =     0.00002266    0.00000000   -0.00106904
     atom    7 type  3   force =     0.00002266    0.00000000    0.00106904
     atom    8 type  3   force =    -0.00002266   -0.00000000    0.00106904
     atom    9 type  2   force =     0.00049680   -0.00356094    0.00265877
     atom   10 type  2   force =    -0.00049680   -0.00356094    0.00265877
     atom   11 type  2   force =    -0.00049680    0.00356094    0.00265877
     atom   12 type  2   force =    -0.00049680   -0.00356094   -0.00265877
     atom   13 type  2   force =    -0.00049680    0.00356094   -0.00265877
Total force:
0.016926
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005414   0.00000000   0.00000000            7.96        0.00        0.00
   0.00000000   0.00005803   0.00000000            0.00        8.54        0.00
   0.00000000   0.00000000   0.00005585            0.00        0.00        8.22
===================================================================================
K 5 ecut_wfc 80 ecut_rho 400
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 113 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010509    0.00000000    0.00008670
     atom    2 type  1   force =    -0.00010509   -0.00000000    0.00008670
     atom    3 type  1   force =    -0.00010509    0.00000000   -0.00008670
     atom    4 type  1   force =     0.00010509   -0.00000000   -0.00008670
     atom    5 type  3   force =    -0.00002330    0.00000000   -0.00106908
     atom    6 type  3   force =     0.00002330    0.00000000   -0.00106908
     atom    7 type  3   force =     0.00002330    0.00000000    0.00106908
     atom    8 type  3   force =    -0.00002330   -0.00000000    0.00106908
     atom    9 type  2   force =     0.00049663   -0.00355928    0.00265680
     atom   10 type  2   force =    -0.00049663   -0.00355928    0.00265680
     atom   11 type  2   force =    -0.00049663    0.00355928    0.00265680
     atom   12 type  2   force =    -0.00049663   -0.00355928   -0.00265680
     atom   13 type  2   force =    -0.00049663    0.00355928   -0.00265680
Total force:
0.016915
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005421   0.00000000   0.00000000            7.97        0.00        0.00
   0.00000000   0.00005809   0.00000000            0.00        8.55        0.00
   0.00000000   0.00000000   0.00005591            0.00        0.00        8.22
===================================================================================
K 5 ecut_wfc 100 ecut_rho 500
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 160 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010467   -0.00000000    0.00008644
     atom    2 type  1   force =    -0.00010467    0.00000000    0.00008644
     atom    3 type  1   force =    -0.00010467    0.00000000   -0.00008644
     atom    4 type  1   force =     0.00010467    0.00000000   -0.00008644
     atom    5 type  3   force =    -0.00002350   -0.00000000   -0.00106845
     atom    6 type  3   force =     0.00002350    0.00000000   -0.00106845
     atom    7 type  3   force =     0.00002350    0.00000000    0.00106845
     atom    8 type  3   force =    -0.00002350    0.00000000    0.00106845
     atom    9 type  2   force =     0.00049686   -0.00355549    0.00265589
     atom   10 type  2   force =    -0.00049686   -0.00355549    0.00265589
     atom   11 type  2   force =    -0.00049686    0.00355549    0.00265589
     atom   12 type  2   force =    -0.00049686   -0.00355549   -0.00265589
     atom   13 type  2   force =    -0.00049686    0.00355549   -0.00265589
Total force:
0.016900
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005421   0.00000000   0.00000000            7.97        0.00        0.00
   0.00000000   0.00005809   0.00000000            0.00        8.54        0.00
   0.00000000   0.00000000   0.00005590            0.00        0.00        8.22
===================================================================================
K 5 ecut_wfc 120 ecut_rho 600
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 196 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010477    0.00000000    0.00008720
     atom    2 type  1   force =    -0.00010477   -0.00000000    0.00008720
     atom    3 type  1   force =    -0.00010477    0.00000000   -0.00008720
     atom    4 type  1   force =     0.00010477    0.00000000   -0.00008720
     atom    5 type  3   force =    -0.00002330    0.00000000   -0.00106841
     atom    6 type  3   force =     0.00002330    0.00000000   -0.00106841
     atom    7 type  3   force =     0.00002330    0.00000000    0.00106841
     atom    8 type  3   force =    -0.00002330    0.00000000    0.00106841
     atom    9 type  2   force =     0.00049647   -0.00355471    0.00265466
     atom   10 type  2   force =    -0.00049647   -0.00355471    0.00265466
     atom   11 type  2   force =    -0.00049647    0.00355471    0.00265466
     atom   12 type  2   force =    -0.00049647   -0.00355471   -0.00265466
     atom   13 type  2   force =    -0.00049647    0.00355471   -0.00265466
Total force:
0.016895
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005431   0.00000000   0.00000000            7.99        0.00        0.00
   0.00000000   0.00005819   0.00000000            0.00        8.56        0.00
   0.00000000   0.00000000   0.00005601            0.00        0.00        8.24
(base) [huangj4@login3 Step2]$ cat QE_ecutwfc.log
cp: cannot stat ‘RbAlH4.in’: No such file or directory
===================================================================================
K 5 ecut_wfc 40 ecut_rho 200
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 60 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010184    0.00000000    0.00008142
     atom    2 type  1   force =    -0.00010184    0.00000000    0.00008142
     atom    3 type  1   force =    -0.00010184    0.00000000   -0.00008142
     atom    4 type  1   force =     0.00010184    0.00000000   -0.00008142
     atom    5 type  3   force =    -0.00003093    0.00000000   -0.00108226
     atom    6 type  3   force =     0.00003093   -0.00000000   -0.00108226
     atom    7 type  3   force =     0.00003093   -0.00000000    0.00108226
     atom    8 type  3   force =    -0.00003093    0.00000000    0.00108226
     atom    9 type  2   force =     0.00050605   -0.00366944    0.00273246
     atom   10 type  2   force =    -0.00050605   -0.00366944    0.00273246
     atom   11 type  2   force =    -0.00050605    0.00366944    0.00273246
     atom   12 type  2   force =    -0.00050605   -0.00366944   -0.00273246
     atom   13 type  2   force =    -0.00050605    0.00366944   -0.00273246
Total force:
0.017427
Stress and pressure (Ry/bohr**3) (kbar)
   0.00004448   0.00000000   0.00000000            6.54        0.00        0.00
   0.00000000   0.00004826   0.00000000            0.00        7.10        0.00
   0.00000000   0.00000000   0.00004609            0.00        0.00        6.78
===================================================================================
K 5 ecut_wfc 60 ecut_rho 300
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling:Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
 IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 73 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010441   -0.00000000    0.00008813
     atom    2 type  1   force =    -0.00010441    0.00000000    0.00008813
     atom    3 type  1   force =    -0.00010441    0.00000000   -0.00008813
     atom    4 type  1   force =     0.00010441   -0.00000000   -0.00008813
     atom    5 type  3   force =    -0.00002266   -0.00000000   -0.00106904
     atom    6 type  3   force =     0.00002266    0.00000000   -0.00106904
     atom    7 type  3   force =     0.00002266    0.00000000    0.00106904
     atom    8 type  3   force =    -0.00002266   -0.00000000    0.00106904
     atom    9 type  2   force =     0.00049680   -0.00356094    0.00265877
     atom   10 type  2   force =    -0.00049680   -0.00356094    0.00265877
     atom   11 type  2   force =    -0.00049680    0.00356094    0.00265877
     atom   12 type  2   force =    -0.00049680   -0.00356094   -0.00265877
     atom   13 type  2   force =    -0.00049680    0.00356094   -0.00265877
Total force:
0.016926
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005414   0.00000000   0.00000000            7.96        0.00        0.00
   0.00000000   0.00005803   0.00000000            0.00        8.54        0.00
   0.00000000   0.00000000   0.00005585            0.00        0.00        8.22
===================================================================================
K 5 ecut_wfc 80 ecut_rho 400
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 113 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010509    0.00000000    0.00008670
     atom    2 type  1   force =    -0.00010509   -0.00000000    0.00008670
     atom    3 type  1   force =    -0.00010509    0.00000000   -0.00008670
     atom    4 type  1   force =     0.00010509   -0.00000000   -0.00008670
     atom    5 type  3   force =    -0.00002330    0.00000000   -0.00106908
     atom    6 type  3   force =     0.00002330    0.00000000   -0.00106908
     atom    7 type  3   force =     0.00002330    0.00000000    0.00106908
     atom    8 type  3   force =    -0.00002330   -0.00000000    0.00106908
     atom    9 type  2   force =     0.00049663   -0.00355928    0.00265680
     atom   10 type  2   force =    -0.00049663   -0.00355928    0.00265680
     atom   11 type  2   force =    -0.00049663    0.00355928    0.00265680
     atom   12 type  2   force =    -0.00049663   -0.00355928   -0.00265680
     atom   13 type  2   force =    -0.00049663    0.00355928   -0.00265680
Total force:
0.016915
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005421   0.00000000   0.00000000            7.97        0.00        0.00
   0.00000000   0.00005809   0.00000000            0.00        8.55        0.00
   0.00000000   0.00000000   0.00005591            0.00        0.00        8.22
===================================================================================
K 5 ecut_wfc 100 ecut_rho 500
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 160 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010467   -0.00000000    0.00008644
     atom    2 type  1   force =    -0.00010467    0.00000000    0.00008644
     atom    3 type  1   force =    -0.00010467    0.00000000   -0.00008644
     atom    4 type  1   force =     0.00010467    0.00000000   -0.00008644
     atom    5 type  3   force =    -0.00002350   -0.00000000   -0.00106845
     atom    6 type  3   force =     0.00002350    0.00000000   -0.00106845
     atom    7 type  3   force =     0.00002350    0.00000000    0.00106845
     atom    8 type  3   force =    -0.00002350    0.00000000    0.00106845
     atom    9 type  2   force =     0.00049686   -0.00355549    0.00265589
     atom   10 type  2   force =    -0.00049686   -0.00355549    0.00265589
     atom   11 type  2   force =    -0.00049686    0.00355549    0.00265589
     atom   12 type  2   force =    -0.00049686   -0.00355549   -0.00265589
     atom   13 type  2   force =    -0.00049686    0.00355549   -0.00265589
Total force:
0.016900
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005421   0.00000000   0.00000000            7.97        0.00        0.00
   0.00000000   0.00005809   0.00000000            0.00        8.54        0.00
   0.00000000   0.00000000   0.00005590            0.00        0.00        8.22
===================================================================================
K 5 ecut_wfc 120 ecut_rho 600
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 196 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010477    0.00000000    0.00008720
     atom    2 type  1   force =    -0.00010477   -0.00000000    0.00008720
     atom    3 type  1   force =    -0.00010477    0.00000000   -0.00008720
     atom    4 type  1   force =     0.00010477    0.00000000   -0.00008720
     atom    5 type  3   force =    -0.00002330    0.00000000   -0.00106841
     atom    6 type  3   force =     0.00002330    0.00000000   -0.00106841
     atom    7 type  3   force =     0.00002330    0.00000000    0.00106841
     atom    8 type  3   force =    -0.00002330    0.00000000    0.00106841
     atom    9 type  2   force =     0.00049647   -0.00355471    0.00265466
     atom   10 type  2   force =    -0.00049647   -0.00355471    0.00265466
     atom   11 type  2   force =    -0.00049647    0.00355471    0.00265466
     atom   12 type  2   force =    -0.00049647   -0.00355471   -0.00265466
     atom   13 type  2   force =    -0.00049647    0.00355471   -0.00265466
Total force:
0.016895
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005431   0.00000000   0.00000000            7.99        0.00        0.00
   0.00000000   0.00005819   0.00000000            0.00        8.56        0.00
   0.00000000   0.00000000   0.00005601            0.00        0.00        8.24

60 is good

Multi-factor test

===================================================================================
K 5 ecut_wfc 60 ecut_rho 60
Start run ${testType} ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 2 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
[milan21.int.triton.aalto.fi:72342] 11 more processes have sent help message help-mpi-api.txt / mpi-abort
[milan21.int.triton.aalto.fi:72342] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
The command took 1 seconds to run.
Forces on each atoms (Ry/au)

Total force:

Stress and pressure (Ry/bohr**3) (kbar)

===================================================================================
K 5 ecut_wfc 60 ecut_rho 120
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 42 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00012993    0.00000000    0.00006805
     atom    2 type  1   force =    -0.00012993   -0.00000000    0.00006805
     atom    3 type  1   force =    -0.00012993   -0.00000000   -0.00006805
     atom    4 type  1   force =     0.00012993    0.00000000   -0.00006805
     atom    5 type  3   force =    -0.00001510    0.00000000   -0.00106229
     atom    6 type  3   force =     0.00001510    0.00000000   -0.00106229
     atom    7 type  3   force =     0.00001510   -0.00000000    0.00106229
     atom    8 type  3   force =    -0.00001510    0.00000000    0.00106229
     atom    9 type  2   force =     0.00047805   -0.00337720    0.00259965
     atom   10 type  2   force =    -0.00047805   -0.00337720    0.00259965
     atom   11 type  2   force =    -0.00047805    0.00337720    0.00259965
     atom   12 type  2   force =    -0.00047805   -0.00337720   -0.00259965
     atom   13 type  2   force =    -0.00047805    0.00337720   -0.00259965
Total force:
0.016314
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005957   0.00000000   0.00000000            8.76        0.00        0.00
   0.00000000   0.00006340   0.00000000            0.00        9.33        0.00
   0.00000000   0.00000000   0.00006140            0.00        0.00        9.03
===================================================================================
K 5 ecut_wfc 60 ecut_rho 180
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 52 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010408    0.00000000    0.00008111
     atom    2 type  1   force =    -0.00010408    0.00000000    0.00008111
     atom    3 type  1   force =    -0.00010408   -0.00000000   -0.00008111
     atom    4 type  1   force =     0.00010408    0.00000000   -0.00008111
     atom    5 type  3   force =    -0.00002205   -0.00000000   -0.00106968
     atom    6 type  3   force =     0.00002205    0.00000000   -0.00106968
     atom    7 type  3   force =     0.00002205    0.00000000    0.00106968
     atom    8 type  3   force =    -0.00002205    0.00000000    0.00106968
     atom    9 type  2   force =     0.00048806   -0.00356785    0.00266100
     atom   10 type  2   force =    -0.00048806   -0.00356785    0.00266100
     atom   11 type  2   force =    -0.00048806    0.00356785    0.00266100
     atom   12 type  2   force =    -0.00048806   -0.00356785   -0.00266100
     atom   13 type  2   force =    -0.00048806    0.00356785   -0.00266100
Total force:
0.016941
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005461   0.00000000   0.00000000            8.03        0.00        0.00
   0.00000000   0.00005852   0.00000000            0.00        8.61        0.00
   0.00000000   0.00000000   0.00005635            0.00        0.00        8.29
===================================================================================
K 5 ecut_wfc 60 ecut_rho 240
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling:Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
 IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 67 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010351    0.00000000    0.00008775
     atom    2 type  1   force =    -0.00010351    0.00000000    0.00008775
     atom    3 type  1   force =    -0.00010351    0.00000000   -0.00008775
     atom    4 type  1   force =     0.00010351   -0.00000000   -0.00008775
     atom    5 type  3   force =    -0.00002262    0.00000000   -0.00106904
     atom    6 type  3   force =     0.00002262    0.00000000   -0.00106904
     atom    7 type  3   force =     0.00002262   -0.00000000    0.00106904
     atom    8 type  3   force =    -0.00002262    0.00000000    0.00106904
     atom    9 type  2   force =     0.00049447   -0.00356205    0.00265691
     atom   10 type  2   force =    -0.00049447   -0.00356205    0.00265691
     atom   11 type  2   force =    -0.00049447    0.00356205    0.00265691
     atom   12 type  2   force =    -0.00049447   -0.00356205   -0.00265691
     atom   13 type  2   force =    -0.00049447    0.00356205   -0.00265691
Total force:
0.016926
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005409   0.00000000   0.00000000            7.96        0.00        0.00
   0.00000000   0.00005797   0.00000000            0.00        8.53        0.00
   0.00000000   0.00000000   0.00005580            0.00        0.00        8.21
===================================================================================
K 5 ecut_wfc 60 ecut_rho 300
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 68 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010441    0.00000000    0.00008813
     atom    2 type  1   force =    -0.00010441    0.00000000    0.00008813
     atom    3 type  1   force =    -0.00010441    0.00000000   -0.00008813
     atom    4 type  1   force =     0.00010441    0.00000000   -0.00008813
     atom    5 type  3   force =    -0.00002266   -0.00000000   -0.00106904
     atom    6 type  3   force =     0.00002266    0.00000000   -0.00106904
     atom    7 type  3   force =     0.00002266    0.00000000    0.00106904
     atom    8 type  3   force =    -0.00002266   -0.00000000    0.00106904
     atom    9 type  2   force =     0.00049680   -0.00356094    0.00265877
     atom   10 type  2   force =    -0.00049680   -0.00356094    0.00265877
     atom   11 type  2   force =    -0.00049680    0.00356094    0.00265877
     atom   12 type  2   force =    -0.00049680   -0.00356094   -0.00265877
     atom   13 type  2   force =    -0.00049680    0.00356094   -0.00265877
Total force:
0.016926
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005414   0.00000000   0.00000000            7.96        0.00        0.00
   0.00000000   0.00005803   0.00000000            0.00        8.54        0.00
   0.00000000   0.00000000   0.00005585            0.00        0.00        8.22
===================================================================================
K 5 ecut_wfc 60 ecut_rho 360
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 71 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010484    0.00000000    0.00008791
     atom    2 type  1   force =    -0.00010484   -0.00000000    0.00008791
     atom    3 type  1   force =    -0.00010484    0.00000000   -0.00008791
     atom    4 type  1   force =     0.00010484    0.00000000   -0.00008791
     atom    5 type  3   force =    -0.00002268   -0.00000000   -0.00106901
     atom    6 type  3   force =     0.00002268    0.00000000   -0.00106901
     atom    7 type  3   force =     0.00002268    0.00000000    0.00106901
     atom    8 type  3   force =    -0.00002268    0.00000000    0.00106901
     atom    9 type  2   force =     0.00049700   -0.00356119    0.00265827
     atom   10 type  2   force =    -0.00049700   -0.00356119    0.00265827
     atom   11 type  2   force =    -0.00049700    0.00356119    0.00265827
     atom   12 type  2   force =    -0.00049700   -0.00356119   -0.00265827
     atom   13 type  2   force =    -0.00049700    0.00356119   -0.00265827
Total force:
0.016924
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005414   0.00000000   0.00000000            7.96        0.00        0.00
   0.00000000   0.00005802   0.00000000            0.00        8.54        0.00
   0.00000000   0.00000000   0.00005585            0.00        0.00        8.22
===================================================================================
K 5 ecut_wfc 60 ecut_rho 420
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 75 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010478    0.00000000    0.00008778
     atom    2 type  1   force =    -0.00010478   -0.00000000    0.00008778
     atom    3 type  1   force =    -0.00010478    0.00000000   -0.00008778
     atom    4 type  1   force =     0.00010478   -0.00000000   -0.00008778
     atom    5 type  3   force =    -0.00002267    0.00000000   -0.00106903
     atom    6 type  3   force =     0.00002267    0.00000000   -0.00106903
     atom    7 type  3   force =     0.00002267    0.00000000    0.00106903
     atom    8 type  3   force =    -0.00002267    0.00000000    0.00106903
     atom    9 type  2   force =     0.00049685   -0.00356118    0.00265836
     atom   10 type  2   force =    -0.00049685   -0.00356118    0.00265836
     atom   11 type  2   force =    -0.00049685    0.00356118    0.00265836
     atom   12 type  2   force =    -0.00049685   -0.00356118   -0.00265836
     atom   13 type  2   force =    -0.00049685    0.00356118   -0.00265836
Total force:
0.016925
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005413   0.00000000   0.00000000            7.96        0.00        0.00
   0.00000000   0.00005802   0.00000000            0.00        8.54        0.00
   0.00000000   0.00000000   0.00005584            0.00        0.00        8.21
===================================================================================
K 5 ecut_wfc 60 ecut_rho 480
Start run ${testType} ...
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
The command took 78 seconds to run.
Forces on each atoms (Ry/au)
     atom    1 type  1   force =     0.00010472    0.00000000    0.00008785
     atom    2 type  1   force =    -0.00010472    0.00000000    0.00008785
     atom    3 type  1   force =    -0.00010472    0.00000000   -0.00008785
     atom    4 type  1   force =     0.00010472    0.00000000   -0.00008785
     atom    5 type  3   force =    -0.00002268    0.00000000   -0.00106901
     atom    6 type  3   force =     0.00002268    0.00000000   -0.00106901
     atom    7 type  3   force =     0.00002268    0.00000000    0.00106901
     atom    8 type  3   force =    -0.00002268    0.00000000    0.00106901
     atom    9 type  2   force =     0.00049675   -0.00356125    0.00265818
     atom   10 type  2   force =    -0.00049675   -0.00356125    0.00265818
     atom   11 type  2   force =    -0.00049675    0.00356125    0.00265818
     atom   12 type  2   force =    -0.00049675   -0.00356125   -0.00265818
     atom   13 type  2   force =    -0.00049675    0.00356125   -0.00265818
Total force:
0.016924
Stress and pressure (Ry/bohr**3) (kbar)
   0.00005414   0.00000000   0.00000000            7.96        0.00        0.00
   0.00000000   0.00005802   0.00000000            0.00        8.54        0.00
   0.00000000   0.00000000   0.00005585            0.00        0.00        8.22

240 is enough

Position optimization:

Begin final coordinates

ATOMIC_POSITIONS (crystal)
Rb            0.1813249643        0.2500000000        0.6597073591
Rb            0.3186750357        0.7500000000        0.1597073591
Rb            0.8186750357        0.7500000000        0.3402926409
Rb            0.6813249643        0.2500000000        0.8402926409
Al            0.0618381300        0.2500000000        0.1861778004
Al            0.4381618700        0.7500000000        0.6861778004
Al            0.9381618700        0.7500000000        0.8138221996
Al            0.5618381300        0.2500000000        0.3138221996
H             0.0802314590        0.0226836172        0.3124141145
H             0.4197685410        0.5226836172        0.8124141145
H             0.4197685410        0.9773163828        0.8124141145
H             0.9197685410        0.5226836172        0.6875858855
H             0.9197685410        0.9773163828        0.6875858855
H             0.5802314590        0.4773163828        0.1875858855
H             0.5802314590        0.0226836172        0.1875858855
H             0.0802314590        0.4773163828        0.3124141145
H             0.0981417090        0.7500000000        0.8999306918
H             0.4018582910        0.2500000000        0.3999306918
H             0.9018582910        0.2500000000        0.1000693082
H             0.5981417090        0.7500000000        0.6000693082
H             0.1895211684        0.2500000000        0.0392003185
H             0.3104788316        0.7500000000        0.5392003185
H             0.8104788316        0.7500000000        0.9607996815
H             0.6895211684        0.2500000000        0.4607996815
End final coordinates