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Dear QE developers and fellow users,</div>
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I'd like to ask for your assistance regarding a CUDA originated error while running a GPU accelerated calculation. I'm executing an SCF calculation on a HPC environment, on a single node with 2x10 CPU cores and two GPUs (see details below). The QE version is
7.1. The structure I'm calculating is taken from [1] using the provided CIF file. I'm attaching the exact input file later.</div>
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Upon calculation, the first few iterations execute without problem. However, after the 5-7<sup>th</sup> iteration (based on multiple executions), the calculation crashes due to a CUDA related error:</div>
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--------------------------------------------------------------------</div>
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[...]</div>
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total cpu time spent up to now is 161.3 secs</div>
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total energy = -10475.96305591 Ry</div>
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estimated scf accuracy < 0.13317438 Ry</div>
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[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2</div>
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[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1</div>
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iteration # 5 ecut= 46.00 Ry beta= 0.70</div>
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Davidson diagonalization with overlap</div>
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---- Real-time Memory Report at c_bands before calling an iterative solver</div>
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903 MiB given to the printing process from OS</div>
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0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
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92506 MiB available memory on the node where the printing process lives</div>
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GPU memory used/free/total (MiB): 3362 / 8078 / 11441</div>
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------------------</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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Error in routine cdiaghg_gpu (7):</div>
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cusolverDnZhegvdx failed</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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stopping ...</div>
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--------------------------------------------------------------------</div>
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I have executed the exact same calculation on a 7.3 CPU-only compilation of QE, and that calculation executed without issue (though it was almost 8-10 times slower). Unfortunately we do not have version equivalent CPU and GPU compilations of QE in the HPC.</div>
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I could not find anything related to this error messagge. Is this a known issue, and is there a workaround? Is it caused by the environment (driver, hardware, etc.), by compilation-time configuration, or is it a calculation/parameter issue? Would upgrading
to QE 7.3 be a solution? </div>
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Detailed information follows below.</div>
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<b>Structure source:</b></div>
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------------------</div>
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[1] Menahem, M., Dai, Z., Aharon, S., Sharma, R., Asher, M., Diskin-Posner, Y., Korobko, R., Rappe, A., & Yaffe, O. (2021). Strongly Anharmonic Octahedral Tilting in Two-Dimensional Hybrid Halide Perovskites<i>. ACS Nano, 15(6), 10153-10162.</i> <a href="https://doi.org/10.1021/acsnano.1c02022" id="LPlnk874175">https://doi.org/10.1021/acsnano.1c02022</a></div>
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<b>Environment</b>: </div>
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------------------</div>
<ul data-editing-info="{"orderedStyleType":1,"unorderedStyleType":2}" style="margin-top: 0px; margin-bottom: 0px;">
<li style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); list-style-type: "- ";">
<div class="elementToProof">CPU: 2x Intel Xeon E5-2640 v4</div>
</li><li style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); list-style-type: "- ";">
<div class="elementToProof">GPU: 2x NVidia Tesla K80</div>
</li><li style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); list-style-type: "- ";">
<div class="elementToProof">QE version: 7.1</div>
</li><li style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); list-style-type: "- ";">
<div class="elementToProof">nvhpc version: 21.5</div>
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<div class="elementToProof">MPI version: OpenMPI 3.1.5, GPU-aware compilation</div>
</li></ul>
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<b>SLURM job setup:</b></div>
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------------------</div>
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#SBATCH --partition=gpu </div>
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#SBATCH --time 30-00:00:00</div>
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#SBATCH --ntasks-per-node=20</div>
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#SBATCH --gpus-per-node=2</div>
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#SBATCH --ntasks=20</div>
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#SBATCH --nodes=1</div>
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#SBATCH --job-name=qe-pbi4</div>
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<b>Input file:</b></div>
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------------------</div>
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&control</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
calculation = 'scf'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
tstress = .true.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
verbosity = 'high',</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
prefix = 'pbi4_100k',</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
pseudo_dir = './pseudo',</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
etot_conv_thr = 1e-6,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
forc_conv_thr = 1e-6,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
tprnfor = .true.,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
verbosity = 'high',</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
outdir = './calc/pbi4_100k',</div>
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/</div>
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&system</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ibrav = 0,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nat = 156,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ntyp = 5,</div>
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ecutwfc = 46.0,</div>
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ecutrho = 326.0,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nbnd = 300,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
occupations = 'tetrahedra_opt'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
smearing = 'm-v'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
degauss = 0.05</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
la2F = .true.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nspin = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
!starting_magnetization(1)=0.1</div>
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!starting_magnetization(2)=-0.1</div>
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/</div>
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&electrons</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
diagonalization = 'david'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
mixing_mode = 'plain'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
mixing_beta = 0.7</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
conv_thr = 1.0d-7</div>
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/</div>
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&ions</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
!ion_dynamics = 'bfgs'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
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<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&cell</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
!cell_dynamics = 'bfgs'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
!cell_dofree = 'xyz'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
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</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ATOMIC_SPECIES</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 12.0107 'C.pbe-n-kjpaw_psl.1.0.0.UPF'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 1.0079 'H.pbe-kjpaw_psl.1.0.0.UPF'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I 126.9044 'I.pbe-n-kjpaw_psl.1.0.0.UPF'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
N 14.0067 'N.pbe-n-kjpaw_psl.1.0.0.UPF'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pb 207.2 'Pb.pbe-dn-kjpaw_psl.1.0.0.UPF'</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
CELL_PARAMETERS angstrom</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
8.6927400000 0.0000000000 0.0000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0.0000000000 8.5460200000 0.0000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0.0000000000 0.0000000000 27.9761000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ATOMIC_POSITIONS (crystal)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pb 0.5000000000 0.0000000000 0.5000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pb 0.0000000000 0.0000000000 -0.0000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pb 0.5000000000 0.5000000000 -0.0000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pb 0.0000000000 0.5000000000 0.5000000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I 0.6790023499 0.6769157442 0.5006485757</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I 0.8209976501 0.3230842558 0.0006485757</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.2995807186 0.7001466255 0.2291107930</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.2004192814 0.2998533745 0.7291107930</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.7004192814 0.2001466255 0.2708892070</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.7995807186 0.7998533745 0.7708892070</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.7004192814 0.2998533745 0.7708892070</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.7995807186 0.7001466255 0.2708892070</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.2995807186 0.7998533745 0.7291107930</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.2004192814 0.2001466255 0.2291107930</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.3497224881 0.4992592241 0.2327180841</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.1502775119 0.5007407759 0.7327180841</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.6502775119 0.9992592241 0.2672819159</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.8497224881 0.0007407759 0.7672819159</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.6502775119 0.5007407759 0.7672819159</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.8497224881 0.4992592241 0.2672819159</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.3497224881 0.0007407759 0.7327180841</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.1502775119 0.9992592241 0.2327180841</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.4951685590 0.6435972552 0.2334951055</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 1.0048314410 0.3564027448 0.7334951055</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.5048314410 0.1435972552 0.2665048945</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H -0.0048314410 0.8564027448 0.7665048945</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.5048314410 0.3564027448 0.7665048945</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H -0.0048314410 0.6435972552 0.2665048945</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 0.4951685590 0.8564027448 0.7334951055</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 1.0048314410 0.1435972552 0.2334951055</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
K_POINTS automatic</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
3 3 1 0 0 0</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<b>Full output:</b></div>
<div class="elementToProof" style="text-align: left; margin: 0px; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
------------------</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Program PWSCF v.7.1 starts on 16Sep2024 at 10:40:22 </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
This program is part of the open-source Quantum ESPRESSO suite</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
for quantum simulation of materials; please cite</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
URL http://www.quantum-espresso.org", </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
in publications or presentations arising from this work. More details at</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
http://www.quantum-espresso.org/quote</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Parallel version (MPI), running on 20 processors</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
MPI processes distributed on 1 nodes</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
102643 MiB available memory on the printing compute node when the environment starts</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Reading input from inputs/pbi4_100k-scf.in</div>
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Warning: card &CELL ignored</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Warning: card !CELL_DYNAMICS = 'BFGS' ignored</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Warning: card !CELL_DOFREE = 'XYZ' ignored</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Warning: card / ignored</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Current dimensions of program PWSCF are:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Max number of different atomic species (ntypx) = 10</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Max number of k-points (npk) = 40000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Max angular momentum in pseudopotentials (lmaxx) = 4</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Message from routine iosys:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
BEWARE: force calculation with tetrahedra (not recommanded)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Message from routine iosys:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
BEWARE: stress calculation with tetrahedra (not recommanded)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
file I.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
file Pb.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 6P 5D renormalized</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Message from routine setup:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[opt_tetra] Optimized tetrahedron method is used.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
</div>
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R & G space division: proc/nbgrp/npool/nimage = 20</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Subspace diagonalization in iterative solution of the eigenvalue problem:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
a serial algorithm will be used</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
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</div>
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Parallelization info</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
--------------------</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
sticks: dense smooth PW G-vecs: dense smooth PW</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Min 344 194 51 69708 29556 3995</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Max 345 195 52 69717 29561 4006</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Sum 6899 3883 1023 1394241 591139 79983</div>
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</div>
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Using Slab Decomposition</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
</div>
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<br>
</div>
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<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
bravais-lattice index = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
lattice parameter (alat) = 16.4269 a.u.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
unit-cell volume = 14025.0484 (a.u.)^3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
number of atoms/cell = 156</div>
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number of atomic types = 5</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
number of electrons = 432.00</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
number of Kohn-Sham states= 300</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
kinetic-energy cutoff = 46.0000 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
charge density cutoff = 326.0000 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
scf convergence threshold = 1.0E-07</div>
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mixing beta = 0.7000</div>
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number of iterations used = 8 plain mixing</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Exchange-correlation= SLA PW PBX PBC</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 1 4 3 4 0 0 0)</div>
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<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
GPU acceleration is ACTIVE.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
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Message from routine print_cuda_info:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
High GPU oversubscription detected. Are you sure this is what you want?</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
GPU used by master process:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Device Number: 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Device name: Tesla K80</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Compute capability : 37</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Ratio of single to double precision performance : 3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Memory Clock Rate (KHz): 2505000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Memory Bus Width (bits): 384</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Peak Memory Bandwidth (GB/s): 240.48</div>
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<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
celldm(1)= 16.426898 celldm(2)= 0.000000 celldm(3)= 0.000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
crystal axes: (cart. coord. in units of alat)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
a(1) = ( 1.000000 0.000000 0.000000 ) </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
a(2) = ( 0.000000 0.983122 0.000000 ) </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
a(3) = ( 0.000000 0.000000 3.218329 ) </div>
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<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
reciprocal axes: (cart. coord. in units 2 pi/alat)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
b(1) = ( 1.000000 0.000000 0.000000 ) </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
b(2) = ( 0.000000 1.017168 0.000000 ) </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
b(3) = ( 0.000000 0.000000 0.310720 ) </div>
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<br>
</div>
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<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PseudoPot. # 1 for C read from file:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
./pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pseudo is Projector augmented-wave + core cor, Zval = 4.0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Generated using "atomic" code by A. Dal Corso v.6.3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Shape of augmentation charge: PSQ</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Using radial grid of 1073 points, 4 beta functions with: </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(1) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(2) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(3) = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(4) = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Q(r) pseudized with 0 coefficients </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PseudoPot. # 2 for H read from file:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
./pseudo/H.pbe-kjpaw_psl.1.0.0.UPF</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
MD5 check sum: d81a744832360e4a8af0b0b5b123bc2a</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pseudo is Projector augmented-wave, Zval = 1.0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Generated using "atomic" code by A. Dal Corso v.6.3MaX</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Shape of augmentation charge: PSQ</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Using radial grid of 929 points, 2 beta functions with: </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(1) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(2) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Q(r) pseudized with 0 coefficients </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PseudoPot. # 3 for I read from file:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
./pseudo/I.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
MD5 check sum: cd3d296c3308a581e1559a0c8a554cb5</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pseudo is Projector augmented-wave + core cor, Zval = 7.0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Generated using "atomic" code by A. Dal Corso v.6.3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Shape of augmentation charge: PSQ</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Using radial grid of 1247 points, 6 beta functions with: </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(1) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(2) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(3) = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(4) = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(5) = 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(6) = 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Q(r) pseudized with 0 coefficients </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PseudoPot. # 4 for N read from file:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
./pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pseudo is Projector augmented-wave + core cor, Zval = 5.0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Generated using "atomic" code by A. Dal Corso v.6.3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Shape of augmentation charge: PSQ</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Using radial grid of 1085 points, 4 beta functions with: </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(1) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(2) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(3) = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(4) = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Q(r) pseudized with 0 coefficients </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PseudoPot. # 5 for Pb read from file:</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
./pseudo/Pb.pbe-dn-kjpaw_psl.1.0.0.UPF</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
MD5 check sum: 8dd1fa6bc87c0adeb4efb5a3e91ed847</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pseudo is Projector augmented-wave + core cor, Zval = 14.0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Generated using "atomic" code by A. Dal Corso v.6.3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Shape of augmentation charge: PSQ</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Using radial grid of 1281 points, 6 beta functions with: </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(1) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(2) = 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(3) = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(4) = 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(5) = 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
l(6) = 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Q(r) pseudized with 0 coefficients </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
atomic species valence mass pseudopotential</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 4.00 12.01070 C ( 1.00)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
H 1.00 1.00790 H ( 1.00)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I 7.00 126.90440 I ( 1.00)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
N 5.00 14.00670 N ( 1.00)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Pb 14.00 207.20000 Pb( 1.00)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
8 Sym. Ops., with inversion, found ( 6 have fractional translation)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
s frac. trans.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
isym = 1 identity </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cryst. s( 1) = ( 1 0 0 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 1 0 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 0 1 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 1.0000000 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 0.0000000 1.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
isym = 2 180 deg rotation - cart. axis [0,0,1] </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 -1 0 ) ( 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 0 1 ) ( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 0.0000000 1.0000000 ) ( 1.6091647 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
isym = 3 180 deg rotation - cart. axis [0,1,0] </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 1 0 ) ( -0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 0 -1 ) ( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 1.0000000 0.0000000 ) ( -0.4915608 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 0.0000000 -1.0000000 ) ( 1.6091647 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
isym = 4 180 deg rotation - cart. axis [1,0,0] </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 -1 0 ) ( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 0 -1 ) ( -0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 -1.0000000 0.0000000 ) ( 0.4915608 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
isym = 5 inversion </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cryst. s( 5) = ( -1 0 0 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 -1 0 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 0 -1 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 -1.0000000 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 0.0000000 -1.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 1 0 ) ( 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 0 -1 ) ( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0.0000000 0.0000000 -1.0000000 ) ( 1.6091647 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 -1 0 ) ( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
( 0 0 1 ) ( 0.5000000 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )</div>
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.4915608 )</div>
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( 0.0000000 0.0000000 1.0000000 ) ( 1.6091647 )</div>
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] </div>
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cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 )</div>
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( 0 1 0 ) ( -0.5000000 )</div>
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( 0 0 1 ) ( 0.0000000 )</div>
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )</div>
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( 0.0000000 1.0000000 0.0000000 ) ( -0.4915608 )</div>
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )</div>
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Cartesian axes</div>
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site n. atom positions (alat units)</div>
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1 Pb tau( 1) = ( 0.5000000 0.0000000 1.6091647 )</div>
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2 Pb tau( 2) = ( 0.0000000 0.0000000 0.0000000 )</div>
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3 Pb tau( 3) = ( 0.5000000 0.4915608 0.0000000 )</div>
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4 Pb tau( 4) = ( 0.0000000 0.4915608 1.6091647 )</div>
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5 I tau( 5) = ( 0.6790023 0.6654905 1.6112520 )</div>
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6 I tau( 6) = ( 0.8209977 0.3176311 0.0020873 )</div>
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7 I tau( 7) = ( 0.3209977 0.1739297 3.2162420 )</div>
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8 I tau( 8) = ( 0.1790023 0.8091919 1.6070773 )</div>
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9 I tau( 9) = ( 0.3209977 0.3176311 1.6070773 )</div>
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10 I tau( 10) = ( 0.1790023 0.6654905 3.2162420 )</div>
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11 I tau( 11) = ( 0.6790023 0.8091919 0.0020873 )</div>
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12 I tau( 12) = ( 0.8209977 0.1739297 1.6112520 )</div>
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13 I tau( 13) = ( 0.4786851 0.9750910 1.9821527 )</div>
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14 I tau( 14) = ( 0.0213149 0.0080306 0.3729880 )</div>
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15 I tau( 15) = ( 0.5213149 0.4835302 2.8453413 )</div>
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16 I tau( 16) = ( 0.9786851 0.4995913 1.2361766 )</div>
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17 I tau( 17) = ( 0.5213149 0.0080306 1.2361766 )</div>
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18 I tau( 18) = ( 0.9786851 0.9750910 2.8453413 )</div>
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19 I tau( 19) = ( 0.4786851 0.4995913 0.3729880 )</div>
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20 I tau( 20) = ( 0.0213149 0.4835302 1.9821527 )</div>
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21 N tau( 21) = ( 0.5816964 0.4098049 1.2971272 )</div>
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22 N tau( 22) = ( 0.9183036 0.5733167 2.9062918 )</div>
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23 N tau( 23) = ( 0.4183036 0.9013657 0.3120375 )</div>
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24 N tau( 24) = ( 0.0816964 0.0817559 1.9212021 )</div>
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25 N tau( 25) = ( 0.4183036 0.5733167 1.9212021 )</div>
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26 N tau( 26) = ( 0.0816964 0.4098049 0.3120375 )</div>
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27 N tau( 27) = ( 0.5816964 0.0817559 2.9062918 )</div>
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28 N tau( 28) = ( 0.9183036 0.9013657 1.2971272 )</div>
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29 H tau( 29) = ( 0.5629234 0.2937772 1.2702954 )</div>
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30 H tau( 30) = ( 0.9370766 0.6893444 2.8794601 )</div>
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31 H tau( 31) = ( 0.4370766 0.7853380 0.3388692 )</div>
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32 H tau( 32) = ( 0.0629234 0.1977836 1.9480339 )</div>
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33 H tau( 33) = ( 0.4370766 0.6893444 1.9480339 )</div>
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34 H tau( 34) = ( 0.0629234 0.2937772 0.3388692 )</div>
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35 H tau( 35) = ( 0.5629234 0.1977836 2.8794601 )</div>
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36 H tau( 36) = ( 0.9370766 0.7853380 1.2702954 )</div>
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37 H tau( 37) = ( 0.5727893 0.4206592 1.4155132 )</div>
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38 H tau( 38) = ( 0.9272107 0.5624623 3.0246779 )</div>
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39 H tau( 39) = ( 0.4272107 0.9122200 0.1936514 )</div>
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40 H tau( 40) = ( 0.0727893 0.0709016 1.8028161 )</div>
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41 H tau( 41) = ( 0.4272107 0.5624623 1.8028161 )</div>
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42 H tau( 42) = ( 0.0727893 0.4206592 0.1936514 )</div>
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43 H tau( 43) = ( 0.5727893 0.0709016 3.0246779 )</div>
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44 H tau( 44) = ( 0.9272107 0.9122200 1.4155132 )</div>
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45 H tau( 45) = ( 0.6952909 0.4375915 1.2678575 )</div>
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46 H tau( 46) = ( 0.8047091 0.5455301 2.8770222 )</div>
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47 H tau( 47) = ( 0.3047091 0.9291522 0.3413071 )</div>
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48 H tau( 48) = ( 0.1952909 0.0539693 1.9504718 )</div>
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49 H tau( 49) = ( 0.3047091 0.5455301 1.9504718 )</div>
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50 H tau( 50) = ( 0.1952909 0.4375915 0.3413071 )</div>
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51 H tau( 51) = ( 0.6952909 0.0539693 2.8770222 )</div>
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52 H tau( 52) = ( 0.8047091 0.9291522 1.2678575 )</div>
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53 C tau( 53) = ( 0.4680002 0.5133778 1.2195088 )</div>
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54 C tau( 54) = ( 0.0319998 0.4697438 2.8286735 )</div>
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55 C tau( 55) = ( 0.5319998 0.0218170 0.3896558 )</div>
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56 C tau( 56) = ( 0.9680002 0.9613045 1.9988205 )</div>
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57 C tau( 57) = ( 0.5319998 0.4697438 1.9988205 )</div>
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58 C tau( 58) = ( 0.9680002 0.5133778 0.3896558 )</div>
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59 C tau( 59) = ( 0.4680002 0.9613045 2.8286735 )</div>
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60 C tau( 60) = ( 0.0319998 0.0218170 1.2195088 )</div>
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61 H tau( 61) = ( 0.3534050 0.4802301 1.2610793 )</div>
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62 H tau( 62) = ( 0.1465950 0.5028914 2.8702439 )</div>
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63 H tau( 63) = ( 0.6465950 0.9717909 0.3480854 )</div>
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64 H tau( 64) = ( 0.8534050 0.0113306 1.9572500 )</div>
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65 H tau( 65) = ( 0.6465950 0.5028914 1.9572500 )</div>
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66 H tau( 66) = ( 0.8534050 0.4802301 0.3480854 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
67 H tau( 67) = ( 0.3534050 0.0113306 2.8702439 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
68 H tau( 68) = ( 0.1465950 0.9717909 1.2610793 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
69 H tau( 69) = ( 0.4919506 0.6307543 1.2597636 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
70 H tau( 70) = ( 0.0080494 0.3523673 2.8689283 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
71 H tau( 71) = ( 0.5080494 0.1391935 0.3494011 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
72 H tau( 72) = ( 0.9919506 0.8439280 1.9585657 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
73 H tau( 73) = ( 0.5080494 0.3523673 1.9585657 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
74 H tau( 74) = ( 0.9919506 0.6307543 0.3494011 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
75 H tau( 75) = ( 0.4919506 0.8439280 2.8689283 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
76 H tau( 76) = ( 0.0080494 0.1391935 1.2597636 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
77 C tau( 77) = ( 0.4793440 0.5021889 1.0455411 )</div>
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78 C tau( 78) = ( 0.0206560 0.4809327 2.6547058 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
79 C tau( 79) = ( 0.5206560 0.0106281 0.5636235 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
80 C tau( 80) = ( 0.9793440 0.9724934 2.1727882 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
81 C tau( 81) = ( 0.5206560 0.4809327 2.1727882 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
82 C tau( 82) = ( 0.9793440 0.5021889 0.5636235 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
83 C tau( 83) = ( 0.4793440 0.9724934 2.6547058 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
84 C tau( 84) = ( 0.0206560 0.0106281 1.0455411 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
85 H tau( 85) = ( 0.4543089 0.3835429 1.0084791 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
86 H tau( 86) = ( 0.0456911 0.5995787 2.6176438 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
87 H tau( 87) = ( 0.5456911 0.8751036 0.6006855 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
88 H tau( 88) = ( 0.9543089 0.1080179 2.2098502 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
89 H tau( 89) = ( 0.5456911 0.5995787 2.2098502 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
90 H tau( 90) = ( 0.9543089 0.3835429 0.6006855 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
91 H tau( 91) = ( 0.4543089 0.1080179 2.6176438 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
92 H tau( 92) = ( 0.0456911 0.8751036 1.0084791 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
93 H tau( 93) = ( 0.5981055 0.5273446 1.0089225 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
94 H tau( 94) = ( 0.9018945 0.4557770 2.6180872 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
95 H tau( 95) = ( 0.4018945 0.0357838 0.6002422 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
96 H tau( 96) = ( 0.0981055 0.9473377 2.2094068 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
97 H tau( 97) = ( 0.4018945 0.4557770 2.2094068 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
98 H tau( 98) = ( 0.0981055 0.5273446 0.6002422 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
99 H tau( 99) = ( 0.5981055 0.9473377 2.6180872 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
100 H tau( 100) = ( 0.9018945 0.0357838 1.0089225 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
101 C tau( 101) = ( 0.3684231 0.6140317 0.9670989 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
102 C tau( 102) = ( 0.1315769 0.3690899 2.5762635 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
103 C tau( 103) = ( 0.6315769 0.1224709 0.6420658 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
104 C tau( 104) = ( 0.8684231 0.8606506 2.2512304 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
105 C tau( 105) = ( 0.6315769 0.3690899 2.2512304 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
106 C tau( 106) = ( 0.8684231 0.6140317 0.6420658 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
107 C tau( 107) = ( 0.3684231 0.8606506 2.5762635 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
108 C tau( 108) = ( 0.1315769 0.1224709 0.9670989 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
109 H tau( 109) = ( 0.2503320 0.5884917 1.0053360 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
110 H tau( 110) = ( 0.2496680 0.3946299 2.6145006 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
111 H tau( 111) = ( 0.7496680 0.0969309 0.6038287 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
112 H tau( 112) = ( 0.7503320 0.8861907 2.2129933 )</div>
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113 H tau( 113) = ( 0.7496680 0.3946299 2.2129933 )</div>
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114 H tau( 114) = ( 0.7503320 0.5884917 0.6038287 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
115 H tau( 115) = ( 0.2503320 0.8861907 2.6145006 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
116 H tau( 116) = ( 0.2496680 0.0969309 1.0053360 )</div>
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117 H tau( 117) = ( 0.3938307 0.7316981 1.0067326 )</div>
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118 H tau( 118) = ( 0.1061693 0.2514234 2.6158972 )</div>
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119 H tau( 119) = ( 0.6061693 0.2401374 0.6024321 )</div>
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120 H tau( 120) = ( 0.8938307 0.7429842 2.2115967 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
121 H tau( 121) = ( 0.6061693 0.2514234 2.2115967 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
122 H tau( 122) = ( 0.8938307 0.7316981 0.6024321 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
123 H tau( 123) = ( 0.3938307 0.7429842 2.6158972 )</div>
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124 H tau( 124) = ( 0.1061693 0.2401374 1.0067326 )</div>
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125 C tau( 125) = ( 0.3784369 0.6061769 0.7922620 )</div>
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126 C tau( 126) = ( 0.1215631 0.3769446 2.4014266 )</div>
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127 C tau( 127) = ( 0.6215631 0.1146161 0.8169027 )</div>
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128 C tau( 128) = ( 0.8784369 0.8685054 2.4260674 )</div>
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129 C tau( 129) = ( 0.6215631 0.3769446 2.4260674 )</div>
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130 C tau( 130) = ( 0.8784369 0.6061769 0.8169027 )</div>
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131 C tau( 131) = ( 0.3784369 0.8685054 2.4014266 )</div>
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132 C tau( 132) = ( 0.1215631 0.1146161 0.7922620 )</div>
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133 H tau( 133) = ( 0.2995807 0.6883292 0.7373540 )</div>
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134 H tau( 134) = ( 0.2004193 0.2947923 2.3465186 )</div>
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135 H tau( 135) = ( 0.7004193 0.1967685 0.8718107 )</div>
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136 H tau( 136) = ( 0.7995807 0.7863531 2.4809753 )</div>
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137 H tau( 137) = ( 0.7004193 0.2947923 2.4809753 )</div>
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138 H tau( 138) = ( 0.7995807 0.6883292 0.8718107 )</div>
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139 H tau( 139) = ( 0.2995807 0.7863531 2.3465186 )</div>
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140 H tau( 140) = ( 0.2004193 0.1967685 0.7373540 )</div>
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141 H tau( 141) = ( 0.3497225 0.4908325 0.7489634 )</div>
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142 H tau( 142) = ( 0.1502775 0.4922890 2.3581281 )</div>
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143 H tau( 143) = ( 0.6502775 0.9823933 0.8602012 )</div>
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144 H tau( 144) = ( 0.8497225 0.0007283 2.4693659 )</div>
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145 H tau( 145) = ( 0.6502775 0.4922890 2.4693659 )</div>
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146 H tau( 146) = ( 0.8497225 0.4908325 0.8602012 )</div>
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147 H tau( 147) = ( 0.3497225 0.0007283 2.3581281 )</div>
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148 H tau( 148) = ( 0.1502775 0.9823933 0.7489634 )</div>
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149 H tau( 149) = ( 0.4951686 0.6327343 0.7514641 )</div>
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150 H tau( 150) = ( 1.0048314 0.3503872 2.3606288 )</div>
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151 H tau( 151) = ( 0.5048314 0.1411736 0.8577005 )</div>
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152 H tau( 152) = ( -0.0048314 0.8419480 2.4668652 )</div>
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153 H tau( 153) = ( 0.5048314 0.3503872 2.4668652 )</div>
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154 H tau( 154) = ( -0.0048314 0.6327343 0.8577005 )</div>
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155 H tau( 155) = ( 0.4951686 0.8419480 2.3606288 )</div>
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156 H tau( 156) = ( 1.0048314 0.1411736 0.7514641 )</div>
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Crystallographic axes</div>
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site n. atom positions (cryst. coord.)</div>
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1 Pb tau( 1) = ( 0.5000000 0.0000000 0.5000000 )</div>
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2 Pb tau( 2) = ( 0.0000000 0.0000000 0.0000000 )</div>
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3 Pb tau( 3) = ( 0.5000000 0.5000000 0.0000000 )</div>
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4 Pb tau( 4) = ( 0.0000000 0.5000000 0.5000000 )</div>
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5 I tau( 5) = ( 0.6790023 0.6769157 0.5006486 )</div>
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6 I tau( 6) = ( 0.8209977 0.3230843 0.0006486 )</div>
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7 I tau( 7) = ( 0.3209977 0.1769157 0.9993514 )</div>
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8 I tau( 8) = ( 0.1790023 0.8230843 0.4993514 )</div>
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9 I tau( 9) = ( 0.3209977 0.3230843 0.4993514 )</div>
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10 I tau( 10) = ( 0.1790023 0.6769157 0.9993514 )</div>
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11 I tau( 11) = ( 0.6790023 0.8230843 0.0006486 )</div>
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12 I tau( 12) = ( 0.8209977 0.1769157 0.5006486 )</div>
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13 I tau( 13) = ( 0.4786851 0.9918316 0.6158949 )</div>
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14 I tau( 14) = ( 0.0213149 0.0081684 0.1158949 )</div>
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15 I tau( 15) = ( 0.5213149 0.4918316 0.8841051 )</div>
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16 I tau( 16) = ( 0.9786851 0.5081684 0.3841051 )</div>
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17 I tau( 17) = ( 0.5213149 0.0081684 0.3841051 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
18 I tau( 18) = ( 0.9786851 0.9918316 0.8841051 )</div>
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19 I tau( 19) = ( 0.4786851 0.5081684 0.1158949 )</div>
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20 I tau( 20) = ( 0.0213149 0.4918316 0.6158949 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
21 N tau( 21) = ( 0.5816964 0.4168405 0.4030436 )</div>
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22 N tau( 22) = ( 0.9183036 0.5831595 0.9030436 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
23 N tau( 23) = ( 0.4183036 0.9168405 0.0969564 )</div>
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24 N tau( 24) = ( 0.0816964 0.0831595 0.5969564 )</div>
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25 N tau( 25) = ( 0.4183036 0.5831595 0.5969564 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
26 N tau( 26) = ( 0.0816964 0.4168405 0.0969564 )</div>
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27 N tau( 27) = ( 0.5816964 0.0831595 0.9030436 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
28 N tau( 28) = ( 0.9183036 0.9168405 0.4030436 )</div>
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29 H tau( 29) = ( 0.5629234 0.2988208 0.3947065 )</div>
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30 H tau( 30) = ( 0.9370766 0.7011792 0.8947065 )</div>
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31 H tau( 31) = ( 0.4370766 0.7988208 0.1052935 )</div>
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32 H tau( 32) = ( 0.0629234 0.2011792 0.6052935 )</div>
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33 H tau( 33) = ( 0.4370766 0.7011792 0.6052935 )</div>
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34 H tau( 34) = ( 0.0629234 0.2988208 0.1052935 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
35 H tau( 35) = ( 0.5629234 0.2011792 0.8947065 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
36 H tau( 36) = ( 0.9370766 0.7988208 0.3947065 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
37 H tau( 37) = ( 0.5727893 0.4278812 0.4398286 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
38 H tau( 38) = ( 0.9272107 0.5721188 0.9398286 )</div>
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39 H tau( 39) = ( 0.4272107 0.9278812 0.0601714 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
40 H tau( 40) = ( 0.0727893 0.0721188 0.5601714 )</div>
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41 H tau( 41) = ( 0.4272107 0.5721188 0.5601714 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
42 H tau( 42) = ( 0.0727893 0.4278812 0.0601714 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
43 H tau( 43) = ( 0.5727893 0.0721188 0.9398286 )</div>
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44 H tau( 44) = ( 0.9272107 0.9278812 0.4398286 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
45 H tau( 45) = ( 0.6952909 0.4451041 0.3939490 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
46 H tau( 46) = ( 0.8047091 0.5548959 0.8939490 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
47 H tau( 47) = ( 0.3047091 0.9451041 0.1060510 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
48 H tau( 48) = ( 0.1952909 0.0548959 0.6060510 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
49 H tau( 49) = ( 0.3047091 0.5548959 0.6060510 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
50 H tau( 50) = ( 0.1952909 0.4451041 0.1060510 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
51 H tau( 51) = ( 0.6952909 0.0548959 0.8939490 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
52 H tau( 52) = ( 0.8047091 0.9451041 0.3939490 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
53 C tau( 53) = ( 0.4680002 0.5221916 0.3789261 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
54 C tau( 54) = ( 0.0319998 0.4778084 0.8789261 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
55 C tau( 55) = ( 0.5319998 0.0221916 0.1210739 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
56 C tau( 56) = ( 0.9680002 0.9778084 0.6210739 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
57 C tau( 57) = ( 0.5319998 0.4778084 0.6210739 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
58 C tau( 58) = ( 0.9680002 0.5221916 0.1210739 )</div>
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59 C tau( 59) = ( 0.4680002 0.9778084 0.8789261 )</div>
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60 C tau( 60) = ( 0.0319998 0.0221916 0.3789261 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
61 H tau( 61) = ( 0.3534050 0.4884748 0.3918428 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
62 H tau( 62) = ( 0.1465950 0.5115252 0.8918428 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
63 H tau( 63) = ( 0.6465950 0.9884748 0.1081572 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
64 H tau( 64) = ( 0.8534050 0.0115252 0.6081572 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
65 H tau( 65) = ( 0.6465950 0.5115252 0.6081572 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
66 H tau( 66) = ( 0.8534050 0.4884748 0.1081572 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
67 H tau( 67) = ( 0.3534050 0.0115252 0.8918428 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
68 H tau( 68) = ( 0.1465950 0.9884748 0.3918428 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
69 H tau( 69) = ( 0.4919506 0.6415832 0.3914340 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
70 H tau( 70) = ( 0.0080494 0.3584168 0.8914340 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
71 H tau( 71) = ( 0.5080494 0.1415832 0.1085660 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
72 H tau( 72) = ( 0.9919506 0.8584168 0.6085660 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
73 H tau( 73) = ( 0.5080494 0.3584168 0.6085660 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
74 H tau( 74) = ( 0.9919506 0.6415832 0.1085660 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
75 H tau( 75) = ( 0.4919506 0.8584168 0.8914340 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
76 H tau( 76) = ( 0.0080494 0.1415832 0.3914340 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
77 C tau( 77) = ( 0.4793440 0.5108106 0.3248708 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
78 C tau( 78) = ( 0.0206560 0.4891894 0.8248708 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
79 C tau( 79) = ( 0.5206560 0.0108106 0.1751292 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
80 C tau( 80) = ( 0.9793440 0.9891894 0.6751292 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
81 C tau( 81) = ( 0.5206560 0.4891894 0.6751292 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
82 C tau( 82) = ( 0.9793440 0.5108106 0.1751292 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
83 C tau( 83) = ( 0.4793440 0.9891894 0.8248708 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
84 C tau( 84) = ( 0.0206560 0.0108106 0.3248708 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
85 H tau( 85) = ( 0.4543089 0.3901276 0.3133549 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
86 H tau( 86) = ( 0.0456911 0.6098724 0.8133549 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
87 H tau( 87) = ( 0.5456911 0.8901276 0.1866451 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
88 H tau( 88) = ( 0.9543089 0.1098724 0.6866451 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
89 H tau( 89) = ( 0.5456911 0.6098724 0.6866451 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
90 H tau( 90) = ( 0.9543089 0.3901276 0.1866451 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
91 H tau( 91) = ( 0.4543089 0.1098724 0.8133549 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
92 H tau( 92) = ( 0.0456911 0.8901276 0.3133549 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
93 H tau( 93) = ( 0.5981055 0.5363981 0.3134926 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
94 H tau( 94) = ( 0.9018945 0.4636019 0.8134926 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
95 H tau( 95) = ( 0.4018945 0.0363981 0.1865074 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
96 H tau( 96) = ( 0.0981055 0.9636019 0.6865074 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
97 H tau( 97) = ( 0.4018945 0.4636019 0.6865074 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
98 H tau( 98) = ( 0.0981055 0.5363981 0.1865074 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
99 H tau( 99) = ( 0.5981055 0.9636019 0.8134926 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
100 H tau( 100) = ( 0.9018945 0.0363981 0.3134926 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
101 C tau( 101) = ( 0.3684231 0.6245735 0.3004972 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
102 C tau( 102) = ( 0.1315769 0.3754265 0.8004972 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
103 C tau( 103) = ( 0.6315769 0.1245735 0.1995028 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
104 C tau( 104) = ( 0.8684231 0.8754265 0.6995028 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
105 C tau( 105) = ( 0.6315769 0.3754265 0.6995028 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
106 C tau( 106) = ( 0.8684231 0.6245735 0.1995028 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
107 C tau( 107) = ( 0.3684231 0.8754265 0.8004972 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
108 C tau( 108) = ( 0.1315769 0.1245735 0.3004972 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
109 H tau( 109) = ( 0.2503320 0.5985950 0.3123782 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
110 H tau( 110) = ( 0.2496680 0.4014050 0.8123782 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
111 H tau( 111) = ( 0.7496680 0.0985950 0.1876218 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
112 H tau( 112) = ( 0.7503320 0.9014050 0.6876218 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
113 H tau( 113) = ( 0.7496680 0.4014050 0.6876218 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
114 H tau( 114) = ( 0.7503320 0.5985950 0.1876218 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
115 H tau( 115) = ( 0.2503320 0.9014050 0.8123782 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
116 H tau( 116) = ( 0.2496680 0.0985950 0.3123782 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
117 H tau( 117) = ( 0.3938307 0.7442601 0.3128122 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
118 H tau( 118) = ( 0.1061693 0.2557399 0.8128122 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
119 H tau( 119) = ( 0.6061693 0.2442601 0.1871878 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
120 H tau( 120) = ( 0.8938307 0.7557399 0.6871878 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
121 H tau( 121) = ( 0.6061693 0.2557399 0.6871878 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
122 H tau( 122) = ( 0.8938307 0.7442601 0.1871878 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
123 H tau( 123) = ( 0.3938307 0.7557399 0.8128122 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
124 H tau( 124) = ( 0.1061693 0.2442601 0.3128122 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
125 C tau( 125) = ( 0.3784369 0.6165839 0.2461718 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
126 C tau( 126) = ( 0.1215631 0.3834161 0.7461718 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
127 C tau( 127) = ( 0.6215631 0.1165839 0.2538282 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
128 C tau( 128) = ( 0.8784369 0.8834161 0.7538282 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
129 C tau( 129) = ( 0.6215631 0.3834161 0.7538282 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
130 C tau( 130) = ( 0.8784369 0.6165839 0.2538282 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
131 C tau( 131) = ( 0.3784369 0.8834161 0.7461718 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
132 C tau( 132) = ( 0.1215631 0.1165839 0.2461718 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
133 H tau( 133) = ( 0.2995807 0.7001466 0.2291108 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
134 H tau( 134) = ( 0.2004193 0.2998534 0.7291108 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
135 H tau( 135) = ( 0.7004193 0.2001466 0.2708892 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
136 H tau( 136) = ( 0.7995807 0.7998534 0.7708892 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
137 H tau( 137) = ( 0.7004193 0.2998534 0.7708892 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
138 H tau( 138) = ( 0.7995807 0.7001466 0.2708892 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
139 H tau( 139) = ( 0.2995807 0.7998534 0.7291108 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
140 H tau( 140) = ( 0.2004193 0.2001466 0.2291108 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
141 H tau( 141) = ( 0.3497225 0.4992592 0.2327181 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
142 H tau( 142) = ( 0.1502775 0.5007408 0.7327181 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
143 H tau( 143) = ( 0.6502775 0.9992592 0.2672819 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
144 H tau( 144) = ( 0.8497225 0.0007408 0.7672819 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
145 H tau( 145) = ( 0.6502775 0.5007408 0.7672819 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
146 H tau( 146) = ( 0.8497225 0.4992592 0.2672819 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
147 H tau( 147) = ( 0.3497225 0.0007408 0.7327181 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
148 H tau( 148) = ( 0.1502775 0.9992592 0.2327181 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
149 H tau( 149) = ( 0.4951686 0.6435973 0.2334951 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
150 H tau( 150) = ( 1.0048314 0.3564027 0.7334951 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
151 H tau( 151) = ( 0.5048314 0.1435973 0.2665049 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
152 H tau( 152) = ( -0.0048314 0.8564027 0.7665049 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
153 H tau( 153) = ( 0.5048314 0.3564027 0.7665049 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
154 H tau( 154) = ( -0.0048314 0.6435973 0.2665049 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
155 H tau( 155) = ( 0.4951686 0.8564027 0.7334951 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
156 H tau( 156) = ( 1.0048314 0.1435973 0.2334951 )</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
number of k points= 4 (tetrahedron method)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cart. coord. in units 2pi/alat</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
k( 2) = ( 0.0000000 0.3390561 0.0000000), wk = 0.4444444</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
k( 3) = ( 0.3333333 0.0000000 0.0000000), wk = 0.4444444</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
k( 4) = ( 0.3333333 0.3390561 0.0000000), wk = 0.8888889</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cryst. coord.</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.4444444</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
k( 3) = ( 0.3333333 0.0000000 0.0000000), wk = 0.4444444</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
k( 4) = ( 0.3333333 0.3333333 0.0000000), wk = 0.8888889</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dense grid: 1394241 G-vectors FFT dimensions: ( 96, 96, 320)</div>
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Smooth grid: 591139 G-vectors FFT dimensions: ( 72, 72, 240)</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for wfc: 16.91 MB</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for wfc (w. buffer): 84.55 MB</div>
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for str. fact: 5.32 MB</div>
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Dynamical RAM for local pot: 0.00 MB</div>
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<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for nlocal pot: 49.15 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for qrad: 7.25 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for rho,v,vnew: 6.57 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for rhoin: 2.19 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for rho*nmix: 17.02 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for G-vectors: 4.21 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for h,s,v(r/c): 16.48 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for <psi|beta>: 3.99 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for psi: 33.82 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for hpsi: 33.82 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for spsi: 33.82 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for wfcinit/wfcrot: 43.04 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for addusdens: 299.99 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for addusforce: 503.02 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dynamical RAM for addusstress: 213.82 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Estimated static dynamical RAM per process > 171.24 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Estimated max dynamical RAM per process > 691.28 MB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Estimated total dynamical RAM > 13.50 GB</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Check: negative core charge= -0.000004</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Initial potential from superposition of free atoms</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
starting charge 431.9871, renormalised to 432.0000</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Starting wfcs are 356 randomized atomic wfcs</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Checking if some PAW data can be deallocated... </div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PAW data deallocated on 12 nodes for type: 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PAW data deallocated on 3 nodes for type: 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PAW data deallocated on 17 nodes for type: 3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PAW data deallocated on 18 nodes for type: 4</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
PAW data deallocated on 19 nodes for type: 5</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total cpu time spent up to now is 22.5 secs</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Self-consistent Calculation</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_dev] Currently allocated 2.48E+01 Mbytes, locked: 0 / 12</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_pin] Currently allocated 0.00E+00 Mbytes, locked: 0 / 0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
iteration # 1 ecut= 46.00 Ry beta= 0.70</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Davidson diagonalization with overlap</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
---- Real-time Memory Report at c_bands before calling an iterative solver</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
881 MiB given to the printing process from OS</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
92990 MiB available memory on the node where the printing process lives</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
GPU memory used/free/total (MiB): 3472 / 7968 / 11441</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
------------------</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ethr = 1.00E-02, avg # of iterations = 4.0</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total cpu time spent up to now is 55.9 secs</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total energy = -10472.15118609 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
estimated scf accuracy < 13.40937172 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
iteration # 2 ecut= 46.00 Ry beta= 0.70</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Davidson diagonalization with overlap</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
---- Real-time Memory Report at c_bands before calling an iterative solver</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
896 MiB given to the printing process from OS</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
92636 MiB available memory on the node where the printing process lives</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
GPU memory used/free/total (MiB): 3362 / 8078 / 11441</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
------------------</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ethr = 3.10E-03, avg # of iterations = 5.3</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total cpu time spent up to now is 89.2 secs</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total energy = -10474.81942823 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
estimated scf accuracy < 5.04345859 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
iteration # 3 ecut= 46.00 Ry beta= 0.70</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Davidson diagonalization with overlap</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
---- Real-time Memory Report at c_bands before calling an iterative solver</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
898 MiB given to the printing process from OS</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
92605 MiB available memory on the node where the printing process lives</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
GPU memory used/free/total (MiB): 3362 / 8078 / 11441</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
------------------</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ethr = 1.17E-03, avg # of iterations = 2.8</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total cpu time spent up to now is 117.3 secs</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total energy = -10475.90881894 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
estimated scf accuracy < 0.28652541 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
iteration # 4 ecut= 46.00 Ry beta= 0.70</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Davidson diagonalization with overlap</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
---- Real-time Memory Report at c_bands before calling an iterative solver</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
902 MiB given to the printing process from OS</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
92533 MiB available memory on the node where the printing process lives</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
GPU memory used/free/total (MiB): 3362 / 8078 / 11441</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
------------------</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ethr = 6.63E-05, avg # of iterations = 14.5</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total cpu time spent up to now is 161.3 secs</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
total energy = -10475.96305591 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
estimated scf accuracy < 0.13317438 Ry</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
iteration # 5 ecut= 46.00 Ry beta= 0.70</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Davidson diagonalization with overlap</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
---- Real-time Memory Report at c_bands before calling an iterative solver</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
903 MiB given to the printing process from OS</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0 MiB allocation reported by mallinfo(arena+hblkhd)</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
92506 MiB available memory on the node where the printing process lives</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
GPU memory used/free/total (MiB): 3362 / 8078 / 11441</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
------------------</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Error in routine cdiaghg_gpu (7):</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
cusolverDnZhegvdx failed</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
stopping ...<br>
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof" style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thanks, and best regards,</div>
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Gergely Nagy - ELI-ALPS, Hungary</div>
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<div style="text-align: left; font-family: arial, sans-serif;"><span style="font-size: 10pt; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);"><b>Gergely Nagy</b></span><span style="font-size: 10pt; color: rgb(251, 99, 3); background-color: rgba(0, 0, 0, 0);"><b> |</b></span><span style="font-size: 11pt; color: rgb(251, 99, 3); background-color: rgba(0, 0, 0, 0);"><b>
</b></span><span style="font-size: 10pt; color: rgb(251, 99, 3); background-color: rgba(0, 0, 0, 0);"><b>Early Stage Researcher</b></span></div>
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<div style="text-align: left; line-height: 17px;"><span style="font-family: arial, sans-serif; font-size: 9pt; color: rgb(251, 99, 3); background-color: rgba(0, 0, 0, 0); line-height: normal;"><b>ELI-HU Non-Profit Ltd. </b>|<b> </b><i>Ultrafast Science Division</i></span><span style="font-family: Arial, sans-serif; font-size: 10pt; color: rgb(251, 99, 3);"><b><br>
</b></span><span style="font-family: arial, sans-serif; font-size: 9pt; color: rgb(251, 99, 3); background-color: rgba(0, 0, 0, 0); line-height: normal;"><b>a</b></span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(251, 99, 3); line-height: normal;"><b>: </b></span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(0, 0, 0); line-height: normal;">3
Wolfgang Sandner St. </span><span style="font-family: arial, sans-serif; font-size: 9pt; color: rgb(251, 99, 3); background-color: rgba(0, 0, 0, 0); line-height: normal;">|</span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(0, 0, 0); line-height: normal;"> </span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(68, 68, 68); background-color: rgb(255, 255, 255); line-height: normal;"> </span><span style="font-family: arial, sans-serif; font-size: 9pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); line-height: normal;">6728
Sz</span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(0, 0, 0); line-height: normal;">eged</span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); line-height: normal;">,</span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(0, 0, 0); line-height: normal;">
Hungary</span><span style="font-family: Arial, sans-serif; font-size: 10pt;"><br>
</span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(251, 99, 3); line-height: normal;"><b>e:</b></span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(0, 0, 0); line-height: normal;"> gergely.nagy@eli-alps.hu</span><span style="font-family: Arial, sans-serif; font-size: 9pt; line-height: normal;"> </span><span style="font-family: arial, sans-serif; font-size: 9pt; color: rgb(251, 99, 3); background-color: rgba(0, 0, 0, 0); line-height: normal;">|</span><span style="font-family: Arial, sans-serif; font-size: 9pt; line-height: normal;"> </span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(251, 99, 3); line-height: normal;"><b>w:</b></span><span style="font-family: Arial, sans-serif; font-size: 9pt; color: rgb(0, 0, 0); line-height: normal;"><a href="http://www.eli-alps.hu/" target="_blank" rel="noopener" style="color: rgb(0, 0, 0); margin: 0px;" id="OWA83cfce3b-c1e7-d727-91d9-ed46cb90653e" class="OWAAutoLink"> www.eli-alps.hu</a></span><span style="font-family: Arial, sans-serif; font-size: 10pt;"><br>
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<span style="color: rgb(251, 99, 3); line-height: normal;"><b>m:</b></span><span style="color: rgb(0, 0, 0); line-height: normal;"> +36 (70) 528-1059</span></div>
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