[QE-users] [SPAM] GPU-accelerated pw.x error: "cusolverDnZhegvdx failed"
Nagy Gergely Norbert
Gergely.Nagy at eli-alps.hu
Mon Sep 16 12:30:59 CEST 2024
Dear QE developers and fellow users,
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.
Upon calculation, the first few iterations execute without problem. However, after the 5-7th iteration (based on multiple executions), the calculation crashes due to a CUDA related error:
--------------------------------------------------------------------
[...]
total cpu time spent up to now is 161.3 secs
total energy = -10475.96305591 Ry
estimated scf accuracy < 0.13317438 Ry
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1
iteration # 5 ecut= 46.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
903 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
92506 MiB available memory on the node where the printing process lives
GPU memory used/free/total (MiB): 3362 / 8078 / 11441
------------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg_gpu (7):
cusolverDnZhegvdx failed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------
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.
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?
Detailed information follows below.
Structure source:
------------------
[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. ACS Nano, 15(6), 10153-10162. https://doi.org/10.1021/acsnano.1c02022
Environment:
------------------
*
CPU: 2x Intel Xeon E5-2640 v4
*
GPU: 2x NVidia Tesla K80
*
QE version: 7.1
*
nvhpc version: 21.5
*
MPI version: OpenMPI 3.1.5, GPU-aware compilation
SLURM job setup:
------------------
#SBATCH --partition=gpu
#SBATCH --time 30-00:00:00
#SBATCH --ntasks-per-node=20
#SBATCH --gpus-per-node=2
#SBATCH --ntasks=20
#SBATCH --nodes=1
#SBATCH --job-name=qe-pbi4
Input file:
------------------
&control
calculation = 'scf'
tstress = .true.
verbosity = 'high',
prefix = 'pbi4_100k',
pseudo_dir = './pseudo',
etot_conv_thr = 1e-6,
forc_conv_thr = 1e-6,
tprnfor = .true.,
verbosity = 'high',
outdir = './calc/pbi4_100k',
/
&system
ibrav = 0,
nat = 156,
ntyp = 5,
ecutwfc = 46.0,
ecutrho = 326.0,
nbnd = 300,
occupations = 'tetrahedra_opt'
smearing = 'm-v'
degauss = 0.05
la2F = .true.
nspin = 1
!starting_magnetization(1)=0.1
!starting_magnetization(2)=-0.1
/
&electrons
diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-7
/
&ions
!ion_dynamics = 'bfgs'
/
&cell
!cell_dynamics = 'bfgs'
!cell_dofree = 'xyz'
/
ATOMIC_SPECIES
C 12.0107 'C.pbe-n-kjpaw_psl.1.0.0.UPF'
H 1.0079 'H.pbe-kjpaw_psl.1.0.0.UPF'
I 126.9044 'I.pbe-n-kjpaw_psl.1.0.0.UPF'
N 14.0067 'N.pbe-n-kjpaw_psl.1.0.0.UPF'
Pb 207.2 'Pb.pbe-dn-kjpaw_psl.1.0.0.UPF'
CELL_PARAMETERS angstrom
8.6927400000 0.0000000000 0.0000000000
0.0000000000 8.5460200000 0.0000000000
0.0000000000 0.0000000000 27.9761000000
ATOMIC_POSITIONS (crystal)
Pb 0.5000000000 0.0000000000 0.5000000000
Pb 0.0000000000 0.0000000000 -0.0000000000
Pb 0.5000000000 0.5000000000 -0.0000000000
Pb 0.0000000000 0.5000000000 0.5000000000
I 0.6790023499 0.6769157442 0.5006485757
I 0.8209976501 0.3230842558 0.0006485757
I 0.3209976501 0.1769157442 0.9993514243
I 0.1790023499 0.8230842558 0.4993514243
I 0.3209976501 0.3230842558 0.4993514243
I 0.1790023499 0.6769157442 0.9993514243
I 0.6790023499 0.8230842558 0.0006485757
I 0.8209976501 0.1769157442 0.5006485757
I 0.4786850755 0.9918315742 0.6158949262
I 0.0213149245 0.0081684258 0.1158949262
I 0.5213149245 0.4918315742 0.8841050738
I 0.9786850755 0.5081684258 0.3841050738
I 0.5213149245 0.0081684258 0.3841050738
I 0.9786850755 0.9918315742 0.8841050738
I 0.4786850755 0.5081684258 0.1158949262
I 0.0213149245 0.4918315742 0.6158949262
N 0.5816964273 0.4168405034 0.4030436425
N 0.9183035727 0.5831594966 0.9030436425
N 0.4183035727 0.9168405034 0.0969563575
N 0.0816964273 0.0831594966 0.5969563575
N 0.4183035727 0.5831594966 0.5969563575
N 0.0816964273 0.4168405034 0.0969563575
N 0.5816964273 0.0831594966 0.9030436425
N 0.9183035727 0.9168405034 0.4030436425
H 0.5629234385 0.2988208145 0.3947064812
H 0.9370765615 0.7011791855 0.8947064812
H 0.4370765615 0.7988208145 0.1052935188
H 0.0629234385 0.2011791855 0.6052935188
H 0.4370765615 0.7011791855 0.6052935188
H 0.0629234385 0.2988208145 0.1052935188
H 0.5629234385 0.2011791855 0.8947064812
H 0.9370765615 0.7988208145 0.3947064812
H 0.5727893128 0.4278811735 0.4398285825
H 0.9272106872 0.5721188265 0.9398285825
H 0.4272106872 0.9278811735 0.0601714175
H 0.0727893128 0.0721188265 0.5601714175
H 0.4272106872 0.5721188265 0.5601714175
H 0.0727893128 0.4278811735 0.0601714175
H 0.5727893128 0.0721188265 0.9398285825
H 0.9272106872 0.9278811735 0.4398285825
H 0.6952908658 0.4451041287 0.3939489744
H 0.8047091342 0.5548958713 0.8939489744
H 0.3047091342 0.9451041287 0.1060510256
H 0.1952908658 0.0548958713 0.6060510256
H 0.3047091342 0.5548958713 0.6060510256
H 0.1952908658 0.4451041287 0.1060510256
H 0.6952908658 0.0548958713 0.8939489744
H 0.8047091342 0.9451041287 0.3939489744
C 0.4680001908 0.5221915628 0.3789260515
C 0.0319998092 0.4778084372 0.8789260515
C 0.5319998092 0.0221915628 0.1210739485
C 0.9680001908 0.9778084372 0.6210739485
C 0.5319998092 0.4778084372 0.6210739485
C 0.9680001908 0.5221915628 0.1210739485
C 0.4680001908 0.9778084372 0.8789260515
C 0.0319998092 0.0221915628 0.3789260515
H 0.3534049530 0.4884748333 0.3918428342
H 0.1465950470 0.5115251667 0.8918428342
H 0.6465950470 0.9884748333 0.1081571658
H 0.8534049530 0.0115251667 0.6081571658
H 0.6465950470 0.5115251667 0.6081571658
H 0.8534049530 0.4884748333 0.1081571658
H 0.3534049530 0.0115251667 0.8918428342
H 0.1465950470 0.9884748333 0.3918428342
H 0.4919506152 0.6415832289 0.3914340245
H 0.0080493848 0.3584167711 0.8914340245
H 0.5080493848 0.1415832289 0.1085659755
H 0.9919506152 0.8584167711 0.6085659755
H 0.5080493848 0.3584167711 0.6085659755
H 0.9919506152 0.6415832289 0.1085659755
H 0.4919506152 0.8584167711 0.8914340245
H 0.0080493848 0.1415832289 0.3914340245
C 0.4793440230 0.5108105802 0.3248707754
C 0.0206559770 0.4891894198 0.8248707754
C 0.5206559770 0.0108105802 0.1751292246
C 0.9793440230 0.9891894198 0.6751292246
C 0.5206559770 0.4891894198 0.6751292246
C 0.9793440230 0.5108105802 0.1751292246
C 0.4793440230 0.9891894198 0.8248707754
C 0.0206559770 0.0108105802 0.3248707754
H 0.4543089124 0.3901276057 0.3133548532
H 0.0456910876 0.6098723943 0.8133548532
H 0.5456910876 0.8901276057 0.1866451468
H 0.9543089124 0.1098723943 0.6866451468
H 0.5456910876 0.6098723943 0.6866451468
H 0.9543089124 0.3901276057 0.1866451468
H 0.4543089124 0.1098723943 0.8133548532
H 0.0456910876 0.8901276057 0.3133548532
H 0.5981055145 0.5363981432 0.3134926248
H 0.9018944855 0.4636018568 0.8134926248
H 0.4018944855 0.0363981432 0.1865073752
H 0.0981055145 0.9636018568 0.6865073752
H 0.4018944855 0.4636018568 0.6865073752
H 0.0981055145 0.5363981432 0.1865073752
H 0.5981055145 0.9636018568 0.8134926248
H 0.9018944855 0.0363981432 0.3134926248
C 0.3684231106 0.6245735214 0.3004971797
C 0.1315768894 0.3754264786 0.8004971797
C 0.6315768894 0.1245735214 0.1995028203
C 0.8684231106 0.8754264786 0.6995028203
C 0.6315768894 0.3754264786 0.6995028203
C 0.8684231106 0.6245735214 0.1995028203
C 0.3684231106 0.8754264786 0.8004971797
C 0.1315768894 0.1245735214 0.3004971797
H 0.2503319679 0.5985950286 0.3123782209
H 0.2496680321 0.4014049714 0.8123782209
H 0.7496680321 0.0985950286 0.1876217791
H 0.7503319679 0.9014049714 0.6876217791
H 0.7496680321 0.4014049714 0.6876217791
H 0.7503319679 0.5985950286 0.1876217791
H 0.2503319679 0.9014049714 0.8123782209
H 0.2496680321 0.0985950286 0.3123782209
H 0.3938307405 0.7442600990 0.3128121732
H 0.1061692595 0.2557399010 0.8128121732
H 0.6061692595 0.2442600990 0.1871878268
H 0.8938307405 0.7557399010 0.6871878268
H 0.6061692595 0.2557399010 0.6871878268
H 0.8938307405 0.7442600990 0.1871878268
H 0.3938307405 0.7557399010 0.8128121732
H 0.1061692595 0.2442600990 0.3128121732
C 0.3784368831 0.6165838836 0.2461718117
C 0.1215631169 0.3834161164 0.7461718117
C 0.6215631169 0.1165838836 0.2538281883
C 0.8784368831 0.8834161164 0.7538281883
C 0.6215631169 0.3834161164 0.7538281883
C 0.8784368831 0.6165838836 0.2538281883
C 0.3784368831 0.8834161164 0.7461718117
C 0.1215631169 0.1165838836 0.2461718117
H 0.2995807186 0.7001466255 0.2291107930
H 0.2004192814 0.2998533745 0.7291107930
H 0.7004192814 0.2001466255 0.2708892070
H 0.7995807186 0.7998533745 0.7708892070
H 0.7004192814 0.2998533745 0.7708892070
H 0.7995807186 0.7001466255 0.2708892070
H 0.2995807186 0.7998533745 0.7291107930
H 0.2004192814 0.2001466255 0.2291107930
H 0.3497224881 0.4992592241 0.2327180841
H 0.1502775119 0.5007407759 0.7327180841
H 0.6502775119 0.9992592241 0.2672819159
H 0.8497224881 0.0007407759 0.7672819159
H 0.6502775119 0.5007407759 0.7672819159
H 0.8497224881 0.4992592241 0.2672819159
H 0.3497224881 0.0007407759 0.7327180841
H 0.1502775119 0.9992592241 0.2327180841
H 0.4951685590 0.6435972552 0.2334951055
H 1.0048314410 0.3564027448 0.7334951055
H 0.5048314410 0.1435972552 0.2665048945
H -0.0048314410 0.8564027448 0.7665048945
H 0.5048314410 0.3564027448 0.7665048945
H -0.0048314410 0.6435972552 0.2665048945
H 0.4951685590 0.8564027448 0.7334951055
H 1.0048314410 0.1435972552 0.2334951055
K_POINTS automatic
3 3 1 0 0 0
Full output:
------------------
Program PWSCF v.7.1 starts on 16Sep2024 at 10:40:22
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 20 processors
MPI processes distributed on 1 nodes
102643 MiB available memory on the printing compute node when the environment starts
Reading input from inputs/pbi4_100k-scf.in
Warning: card &CELL ignored
Warning: card !CELL_DYNAMICS = 'BFGS' ignored
Warning: card !CELL_DOFREE = 'XYZ' ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Message from routine iosys:
BEWARE: force calculation with tetrahedra (not recommanded)
Message from routine iosys:
BEWARE: stress calculation with tetrahedra (not recommanded)
file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized
file I.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
file Pb.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 6P 5D renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
[opt_tetra] Optimized tetrahedron method is used.
R & G space division: proc/nbgrp/npool/nimage = 20
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 344 194 51 69708 29556 3995
Max 345 195 52 69717 29561 4006
Sum 6899 3883 1023 1394241 591139 79983
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 16.4269 a.u.
unit-cell volume = 14025.0484 (a.u.)^3
number of atoms/cell = 156
number of atomic types = 5
number of electrons = 432.00
number of Kohn-Sham states= 300
kinetic-energy cutoff = 46.0000 Ry
charge density cutoff = 326.0000 Ry
scf convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
GPU acceleration is ACTIVE.
Message from routine print_cuda_info:
High GPU oversubscription detected. Are you sure this is what you want?
GPU used by master process:
Device Number: 0
Device name: Tesla K80
Compute capability : 37
Ratio of single to double precision performance : 3
Memory Clock Rate (KHz): 2505000
Memory Bus Width (bits): 384
Peak Memory Bandwidth (GB/s): 240.48
celldm(1)= 16.426898 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.983122 0.000000 )
a(3) = ( 0.000000 0.000000 3.218329 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.017168 0.000000 )
b(3) = ( 0.000000 0.000000 0.310720 )
PseudoPot. # 1 for C read from file:
./pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for H read from file:
./pseudo/H.pbe-kjpaw_psl.1.0.0.UPF
MD5 check sum: d81a744832360e4a8af0b0b5b123bc2a
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for I read from file:
./pseudo/I.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: cd3d296c3308a581e1559a0c8a554cb5
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1247 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 4 for N read from file:
./pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF
MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1085 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 5 for Pb read from file:
./pseudo/Pb.pbe-dn-kjpaw_psl.1.0.0.UPF
MD5 check sum: 8dd1fa6bc87c0adeb4efb5a3e91ed847
Pseudo is Projector augmented-wave + core cor, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.6.3
Shape of augmentation charge: PSQ
Using radial grid of 1281 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01070 C ( 1.00)
H 1.00 1.00790 H ( 1.00)
I 7.00 126.90440 I ( 1.00)
N 5.00 14.00670 N ( 1.00)
Pb 14.00 207.20000 Pb( 1.00)
8 Sym. Ops., with inversion, found ( 6 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.6091647 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.4915608 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.6091647 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( -0.0000000 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.4915608 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 )
isym = 5 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.6091647 )
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.4915608 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.6091647 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.4915608 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Pb tau( 1) = ( 0.5000000 0.0000000 1.6091647 )
2 Pb tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
3 Pb tau( 3) = ( 0.5000000 0.4915608 0.0000000 )
4 Pb tau( 4) = ( 0.0000000 0.4915608 1.6091647 )
5 I tau( 5) = ( 0.6790023 0.6654905 1.6112520 )
6 I tau( 6) = ( 0.8209977 0.3176311 0.0020873 )
7 I tau( 7) = ( 0.3209977 0.1739297 3.2162420 )
8 I tau( 8) = ( 0.1790023 0.8091919 1.6070773 )
9 I tau( 9) = ( 0.3209977 0.3176311 1.6070773 )
10 I tau( 10) = ( 0.1790023 0.6654905 3.2162420 )
11 I tau( 11) = ( 0.6790023 0.8091919 0.0020873 )
12 I tau( 12) = ( 0.8209977 0.1739297 1.6112520 )
13 I tau( 13) = ( 0.4786851 0.9750910 1.9821527 )
14 I tau( 14) = ( 0.0213149 0.0080306 0.3729880 )
15 I tau( 15) = ( 0.5213149 0.4835302 2.8453413 )
16 I tau( 16) = ( 0.9786851 0.4995913 1.2361766 )
17 I tau( 17) = ( 0.5213149 0.0080306 1.2361766 )
18 I tau( 18) = ( 0.9786851 0.9750910 2.8453413 )
19 I tau( 19) = ( 0.4786851 0.4995913 0.3729880 )
20 I tau( 20) = ( 0.0213149 0.4835302 1.9821527 )
21 N tau( 21) = ( 0.5816964 0.4098049 1.2971272 )
22 N tau( 22) = ( 0.9183036 0.5733167 2.9062918 )
23 N tau( 23) = ( 0.4183036 0.9013657 0.3120375 )
24 N tau( 24) = ( 0.0816964 0.0817559 1.9212021 )
25 N tau( 25) = ( 0.4183036 0.5733167 1.9212021 )
26 N tau( 26) = ( 0.0816964 0.4098049 0.3120375 )
27 N tau( 27) = ( 0.5816964 0.0817559 2.9062918 )
28 N tau( 28) = ( 0.9183036 0.9013657 1.2971272 )
29 H tau( 29) = ( 0.5629234 0.2937772 1.2702954 )
30 H tau( 30) = ( 0.9370766 0.6893444 2.8794601 )
31 H tau( 31) = ( 0.4370766 0.7853380 0.3388692 )
32 H tau( 32) = ( 0.0629234 0.1977836 1.9480339 )
33 H tau( 33) = ( 0.4370766 0.6893444 1.9480339 )
34 H tau( 34) = ( 0.0629234 0.2937772 0.3388692 )
35 H tau( 35) = ( 0.5629234 0.1977836 2.8794601 )
36 H tau( 36) = ( 0.9370766 0.7853380 1.2702954 )
37 H tau( 37) = ( 0.5727893 0.4206592 1.4155132 )
38 H tau( 38) = ( 0.9272107 0.5624623 3.0246779 )
39 H tau( 39) = ( 0.4272107 0.9122200 0.1936514 )
40 H tau( 40) = ( 0.0727893 0.0709016 1.8028161 )
41 H tau( 41) = ( 0.4272107 0.5624623 1.8028161 )
42 H tau( 42) = ( 0.0727893 0.4206592 0.1936514 )
43 H tau( 43) = ( 0.5727893 0.0709016 3.0246779 )
44 H tau( 44) = ( 0.9272107 0.9122200 1.4155132 )
45 H tau( 45) = ( 0.6952909 0.4375915 1.2678575 )
46 H tau( 46) = ( 0.8047091 0.5455301 2.8770222 )
47 H tau( 47) = ( 0.3047091 0.9291522 0.3413071 )
48 H tau( 48) = ( 0.1952909 0.0539693 1.9504718 )
49 H tau( 49) = ( 0.3047091 0.5455301 1.9504718 )
50 H tau( 50) = ( 0.1952909 0.4375915 0.3413071 )
51 H tau( 51) = ( 0.6952909 0.0539693 2.8770222 )
52 H tau( 52) = ( 0.8047091 0.9291522 1.2678575 )
53 C tau( 53) = ( 0.4680002 0.5133778 1.2195088 )
54 C tau( 54) = ( 0.0319998 0.4697438 2.8286735 )
55 C tau( 55) = ( 0.5319998 0.0218170 0.3896558 )
56 C tau( 56) = ( 0.9680002 0.9613045 1.9988205 )
57 C tau( 57) = ( 0.5319998 0.4697438 1.9988205 )
58 C tau( 58) = ( 0.9680002 0.5133778 0.3896558 )
59 C tau( 59) = ( 0.4680002 0.9613045 2.8286735 )
60 C tau( 60) = ( 0.0319998 0.0218170 1.2195088 )
61 H tau( 61) = ( 0.3534050 0.4802301 1.2610793 )
62 H tau( 62) = ( 0.1465950 0.5028914 2.8702439 )
63 H tau( 63) = ( 0.6465950 0.9717909 0.3480854 )
64 H tau( 64) = ( 0.8534050 0.0113306 1.9572500 )
65 H tau( 65) = ( 0.6465950 0.5028914 1.9572500 )
66 H tau( 66) = ( 0.8534050 0.4802301 0.3480854 )
67 H tau( 67) = ( 0.3534050 0.0113306 2.8702439 )
68 H tau( 68) = ( 0.1465950 0.9717909 1.2610793 )
69 H tau( 69) = ( 0.4919506 0.6307543 1.2597636 )
70 H tau( 70) = ( 0.0080494 0.3523673 2.8689283 )
71 H tau( 71) = ( 0.5080494 0.1391935 0.3494011 )
72 H tau( 72) = ( 0.9919506 0.8439280 1.9585657 )
73 H tau( 73) = ( 0.5080494 0.3523673 1.9585657 )
74 H tau( 74) = ( 0.9919506 0.6307543 0.3494011 )
75 H tau( 75) = ( 0.4919506 0.8439280 2.8689283 )
76 H tau( 76) = ( 0.0080494 0.1391935 1.2597636 )
77 C tau( 77) = ( 0.4793440 0.5021889 1.0455411 )
78 C tau( 78) = ( 0.0206560 0.4809327 2.6547058 )
79 C tau( 79) = ( 0.5206560 0.0106281 0.5636235 )
80 C tau( 80) = ( 0.9793440 0.9724934 2.1727882 )
81 C tau( 81) = ( 0.5206560 0.4809327 2.1727882 )
82 C tau( 82) = ( 0.9793440 0.5021889 0.5636235 )
83 C tau( 83) = ( 0.4793440 0.9724934 2.6547058 )
84 C tau( 84) = ( 0.0206560 0.0106281 1.0455411 )
85 H tau( 85) = ( 0.4543089 0.3835429 1.0084791 )
86 H tau( 86) = ( 0.0456911 0.5995787 2.6176438 )
87 H tau( 87) = ( 0.5456911 0.8751036 0.6006855 )
88 H tau( 88) = ( 0.9543089 0.1080179 2.2098502 )
89 H tau( 89) = ( 0.5456911 0.5995787 2.2098502 )
90 H tau( 90) = ( 0.9543089 0.3835429 0.6006855 )
91 H tau( 91) = ( 0.4543089 0.1080179 2.6176438 )
92 H tau( 92) = ( 0.0456911 0.8751036 1.0084791 )
93 H tau( 93) = ( 0.5981055 0.5273446 1.0089225 )
94 H tau( 94) = ( 0.9018945 0.4557770 2.6180872 )
95 H tau( 95) = ( 0.4018945 0.0357838 0.6002422 )
96 H tau( 96) = ( 0.0981055 0.9473377 2.2094068 )
97 H tau( 97) = ( 0.4018945 0.4557770 2.2094068 )
98 H tau( 98) = ( 0.0981055 0.5273446 0.6002422 )
99 H tau( 99) = ( 0.5981055 0.9473377 2.6180872 )
100 H tau( 100) = ( 0.9018945 0.0357838 1.0089225 )
101 C tau( 101) = ( 0.3684231 0.6140317 0.9670989 )
102 C tau( 102) = ( 0.1315769 0.3690899 2.5762635 )
103 C tau( 103) = ( 0.6315769 0.1224709 0.6420658 )
104 C tau( 104) = ( 0.8684231 0.8606506 2.2512304 )
105 C tau( 105) = ( 0.6315769 0.3690899 2.2512304 )
106 C tau( 106) = ( 0.8684231 0.6140317 0.6420658 )
107 C tau( 107) = ( 0.3684231 0.8606506 2.5762635 )
108 C tau( 108) = ( 0.1315769 0.1224709 0.9670989 )
109 H tau( 109) = ( 0.2503320 0.5884917 1.0053360 )
110 H tau( 110) = ( 0.2496680 0.3946299 2.6145006 )
111 H tau( 111) = ( 0.7496680 0.0969309 0.6038287 )
112 H tau( 112) = ( 0.7503320 0.8861907 2.2129933 )
113 H tau( 113) = ( 0.7496680 0.3946299 2.2129933 )
114 H tau( 114) = ( 0.7503320 0.5884917 0.6038287 )
115 H tau( 115) = ( 0.2503320 0.8861907 2.6145006 )
116 H tau( 116) = ( 0.2496680 0.0969309 1.0053360 )
117 H tau( 117) = ( 0.3938307 0.7316981 1.0067326 )
118 H tau( 118) = ( 0.1061693 0.2514234 2.6158972 )
119 H tau( 119) = ( 0.6061693 0.2401374 0.6024321 )
120 H tau( 120) = ( 0.8938307 0.7429842 2.2115967 )
121 H tau( 121) = ( 0.6061693 0.2514234 2.2115967 )
122 H tau( 122) = ( 0.8938307 0.7316981 0.6024321 )
123 H tau( 123) = ( 0.3938307 0.7429842 2.6158972 )
124 H tau( 124) = ( 0.1061693 0.2401374 1.0067326 )
125 C tau( 125) = ( 0.3784369 0.6061769 0.7922620 )
126 C tau( 126) = ( 0.1215631 0.3769446 2.4014266 )
127 C tau( 127) = ( 0.6215631 0.1146161 0.8169027 )
128 C tau( 128) = ( 0.8784369 0.8685054 2.4260674 )
129 C tau( 129) = ( 0.6215631 0.3769446 2.4260674 )
130 C tau( 130) = ( 0.8784369 0.6061769 0.8169027 )
131 C tau( 131) = ( 0.3784369 0.8685054 2.4014266 )
132 C tau( 132) = ( 0.1215631 0.1146161 0.7922620 )
133 H tau( 133) = ( 0.2995807 0.6883292 0.7373540 )
134 H tau( 134) = ( 0.2004193 0.2947923 2.3465186 )
135 H tau( 135) = ( 0.7004193 0.1967685 0.8718107 )
136 H tau( 136) = ( 0.7995807 0.7863531 2.4809753 )
137 H tau( 137) = ( 0.7004193 0.2947923 2.4809753 )
138 H tau( 138) = ( 0.7995807 0.6883292 0.8718107 )
139 H tau( 139) = ( 0.2995807 0.7863531 2.3465186 )
140 H tau( 140) = ( 0.2004193 0.1967685 0.7373540 )
141 H tau( 141) = ( 0.3497225 0.4908325 0.7489634 )
142 H tau( 142) = ( 0.1502775 0.4922890 2.3581281 )
143 H tau( 143) = ( 0.6502775 0.9823933 0.8602012 )
144 H tau( 144) = ( 0.8497225 0.0007283 2.4693659 )
145 H tau( 145) = ( 0.6502775 0.4922890 2.4693659 )
146 H tau( 146) = ( 0.8497225 0.4908325 0.8602012 )
147 H tau( 147) = ( 0.3497225 0.0007283 2.3581281 )
148 H tau( 148) = ( 0.1502775 0.9823933 0.7489634 )
149 H tau( 149) = ( 0.4951686 0.6327343 0.7514641 )
150 H tau( 150) = ( 1.0048314 0.3503872 2.3606288 )
151 H tau( 151) = ( 0.5048314 0.1411736 0.8577005 )
152 H tau( 152) = ( -0.0048314 0.8419480 2.4668652 )
153 H tau( 153) = ( 0.5048314 0.3503872 2.4668652 )
154 H tau( 154) = ( -0.0048314 0.6327343 0.8577005 )
155 H tau( 155) = ( 0.4951686 0.8419480 2.3606288 )
156 H tau( 156) = ( 1.0048314 0.1411736 0.7514641 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Pb tau( 1) = ( 0.5000000 0.0000000 0.5000000 )
2 Pb tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
3 Pb tau( 3) = ( 0.5000000 0.5000000 0.0000000 )
4 Pb tau( 4) = ( 0.0000000 0.5000000 0.5000000 )
5 I tau( 5) = ( 0.6790023 0.6769157 0.5006486 )
6 I tau( 6) = ( 0.8209977 0.3230843 0.0006486 )
7 I tau( 7) = ( 0.3209977 0.1769157 0.9993514 )
8 I tau( 8) = ( 0.1790023 0.8230843 0.4993514 )
9 I tau( 9) = ( 0.3209977 0.3230843 0.4993514 )
10 I tau( 10) = ( 0.1790023 0.6769157 0.9993514 )
11 I tau( 11) = ( 0.6790023 0.8230843 0.0006486 )
12 I tau( 12) = ( 0.8209977 0.1769157 0.5006486 )
13 I tau( 13) = ( 0.4786851 0.9918316 0.6158949 )
14 I tau( 14) = ( 0.0213149 0.0081684 0.1158949 )
15 I tau( 15) = ( 0.5213149 0.4918316 0.8841051 )
16 I tau( 16) = ( 0.9786851 0.5081684 0.3841051 )
17 I tau( 17) = ( 0.5213149 0.0081684 0.3841051 )
18 I tau( 18) = ( 0.9786851 0.9918316 0.8841051 )
19 I tau( 19) = ( 0.4786851 0.5081684 0.1158949 )
20 I tau( 20) = ( 0.0213149 0.4918316 0.6158949 )
21 N tau( 21) = ( 0.5816964 0.4168405 0.4030436 )
22 N tau( 22) = ( 0.9183036 0.5831595 0.9030436 )
23 N tau( 23) = ( 0.4183036 0.9168405 0.0969564 )
24 N tau( 24) = ( 0.0816964 0.0831595 0.5969564 )
25 N tau( 25) = ( 0.4183036 0.5831595 0.5969564 )
26 N tau( 26) = ( 0.0816964 0.4168405 0.0969564 )
27 N tau( 27) = ( 0.5816964 0.0831595 0.9030436 )
28 N tau( 28) = ( 0.9183036 0.9168405 0.4030436 )
29 H tau( 29) = ( 0.5629234 0.2988208 0.3947065 )
30 H tau( 30) = ( 0.9370766 0.7011792 0.8947065 )
31 H tau( 31) = ( 0.4370766 0.7988208 0.1052935 )
32 H tau( 32) = ( 0.0629234 0.2011792 0.6052935 )
33 H tau( 33) = ( 0.4370766 0.7011792 0.6052935 )
34 H tau( 34) = ( 0.0629234 0.2988208 0.1052935 )
35 H tau( 35) = ( 0.5629234 0.2011792 0.8947065 )
36 H tau( 36) = ( 0.9370766 0.7988208 0.3947065 )
37 H tau( 37) = ( 0.5727893 0.4278812 0.4398286 )
38 H tau( 38) = ( 0.9272107 0.5721188 0.9398286 )
39 H tau( 39) = ( 0.4272107 0.9278812 0.0601714 )
40 H tau( 40) = ( 0.0727893 0.0721188 0.5601714 )
41 H tau( 41) = ( 0.4272107 0.5721188 0.5601714 )
42 H tau( 42) = ( 0.0727893 0.4278812 0.0601714 )
43 H tau( 43) = ( 0.5727893 0.0721188 0.9398286 )
44 H tau( 44) = ( 0.9272107 0.9278812 0.4398286 )
45 H tau( 45) = ( 0.6952909 0.4451041 0.3939490 )
46 H tau( 46) = ( 0.8047091 0.5548959 0.8939490 )
47 H tau( 47) = ( 0.3047091 0.9451041 0.1060510 )
48 H tau( 48) = ( 0.1952909 0.0548959 0.6060510 )
49 H tau( 49) = ( 0.3047091 0.5548959 0.6060510 )
50 H tau( 50) = ( 0.1952909 0.4451041 0.1060510 )
51 H tau( 51) = ( 0.6952909 0.0548959 0.8939490 )
52 H tau( 52) = ( 0.8047091 0.9451041 0.3939490 )
53 C tau( 53) = ( 0.4680002 0.5221916 0.3789261 )
54 C tau( 54) = ( 0.0319998 0.4778084 0.8789261 )
55 C tau( 55) = ( 0.5319998 0.0221916 0.1210739 )
56 C tau( 56) = ( 0.9680002 0.9778084 0.6210739 )
57 C tau( 57) = ( 0.5319998 0.4778084 0.6210739 )
58 C tau( 58) = ( 0.9680002 0.5221916 0.1210739 )
59 C tau( 59) = ( 0.4680002 0.9778084 0.8789261 )
60 C tau( 60) = ( 0.0319998 0.0221916 0.3789261 )
61 H tau( 61) = ( 0.3534050 0.4884748 0.3918428 )
62 H tau( 62) = ( 0.1465950 0.5115252 0.8918428 )
63 H tau( 63) = ( 0.6465950 0.9884748 0.1081572 )
64 H tau( 64) = ( 0.8534050 0.0115252 0.6081572 )
65 H tau( 65) = ( 0.6465950 0.5115252 0.6081572 )
66 H tau( 66) = ( 0.8534050 0.4884748 0.1081572 )
67 H tau( 67) = ( 0.3534050 0.0115252 0.8918428 )
68 H tau( 68) = ( 0.1465950 0.9884748 0.3918428 )
69 H tau( 69) = ( 0.4919506 0.6415832 0.3914340 )
70 H tau( 70) = ( 0.0080494 0.3584168 0.8914340 )
71 H tau( 71) = ( 0.5080494 0.1415832 0.1085660 )
72 H tau( 72) = ( 0.9919506 0.8584168 0.6085660 )
73 H tau( 73) = ( 0.5080494 0.3584168 0.6085660 )
74 H tau( 74) = ( 0.9919506 0.6415832 0.1085660 )
75 H tau( 75) = ( 0.4919506 0.8584168 0.8914340 )
76 H tau( 76) = ( 0.0080494 0.1415832 0.3914340 )
77 C tau( 77) = ( 0.4793440 0.5108106 0.3248708 )
78 C tau( 78) = ( 0.0206560 0.4891894 0.8248708 )
79 C tau( 79) = ( 0.5206560 0.0108106 0.1751292 )
80 C tau( 80) = ( 0.9793440 0.9891894 0.6751292 )
81 C tau( 81) = ( 0.5206560 0.4891894 0.6751292 )
82 C tau( 82) = ( 0.9793440 0.5108106 0.1751292 )
83 C tau( 83) = ( 0.4793440 0.9891894 0.8248708 )
84 C tau( 84) = ( 0.0206560 0.0108106 0.3248708 )
85 H tau( 85) = ( 0.4543089 0.3901276 0.3133549 )
86 H tau( 86) = ( 0.0456911 0.6098724 0.8133549 )
87 H tau( 87) = ( 0.5456911 0.8901276 0.1866451 )
88 H tau( 88) = ( 0.9543089 0.1098724 0.6866451 )
89 H tau( 89) = ( 0.5456911 0.6098724 0.6866451 )
90 H tau( 90) = ( 0.9543089 0.3901276 0.1866451 )
91 H tau( 91) = ( 0.4543089 0.1098724 0.8133549 )
92 H tau( 92) = ( 0.0456911 0.8901276 0.3133549 )
93 H tau( 93) = ( 0.5981055 0.5363981 0.3134926 )
94 H tau( 94) = ( 0.9018945 0.4636019 0.8134926 )
95 H tau( 95) = ( 0.4018945 0.0363981 0.1865074 )
96 H tau( 96) = ( 0.0981055 0.9636019 0.6865074 )
97 H tau( 97) = ( 0.4018945 0.4636019 0.6865074 )
98 H tau( 98) = ( 0.0981055 0.5363981 0.1865074 )
99 H tau( 99) = ( 0.5981055 0.9636019 0.8134926 )
100 H tau( 100) = ( 0.9018945 0.0363981 0.3134926 )
101 C tau( 101) = ( 0.3684231 0.6245735 0.3004972 )
102 C tau( 102) = ( 0.1315769 0.3754265 0.8004972 )
103 C tau( 103) = ( 0.6315769 0.1245735 0.1995028 )
104 C tau( 104) = ( 0.8684231 0.8754265 0.6995028 )
105 C tau( 105) = ( 0.6315769 0.3754265 0.6995028 )
106 C tau( 106) = ( 0.8684231 0.6245735 0.1995028 )
107 C tau( 107) = ( 0.3684231 0.8754265 0.8004972 )
108 C tau( 108) = ( 0.1315769 0.1245735 0.3004972 )
109 H tau( 109) = ( 0.2503320 0.5985950 0.3123782 )
110 H tau( 110) = ( 0.2496680 0.4014050 0.8123782 )
111 H tau( 111) = ( 0.7496680 0.0985950 0.1876218 )
112 H tau( 112) = ( 0.7503320 0.9014050 0.6876218 )
113 H tau( 113) = ( 0.7496680 0.4014050 0.6876218 )
114 H tau( 114) = ( 0.7503320 0.5985950 0.1876218 )
115 H tau( 115) = ( 0.2503320 0.9014050 0.8123782 )
116 H tau( 116) = ( 0.2496680 0.0985950 0.3123782 )
117 H tau( 117) = ( 0.3938307 0.7442601 0.3128122 )
118 H tau( 118) = ( 0.1061693 0.2557399 0.8128122 )
119 H tau( 119) = ( 0.6061693 0.2442601 0.1871878 )
120 H tau( 120) = ( 0.8938307 0.7557399 0.6871878 )
121 H tau( 121) = ( 0.6061693 0.2557399 0.6871878 )
122 H tau( 122) = ( 0.8938307 0.7442601 0.1871878 )
123 H tau( 123) = ( 0.3938307 0.7557399 0.8128122 )
124 H tau( 124) = ( 0.1061693 0.2442601 0.3128122 )
125 C tau( 125) = ( 0.3784369 0.6165839 0.2461718 )
126 C tau( 126) = ( 0.1215631 0.3834161 0.7461718 )
127 C tau( 127) = ( 0.6215631 0.1165839 0.2538282 )
128 C tau( 128) = ( 0.8784369 0.8834161 0.7538282 )
129 C tau( 129) = ( 0.6215631 0.3834161 0.7538282 )
130 C tau( 130) = ( 0.8784369 0.6165839 0.2538282 )
131 C tau( 131) = ( 0.3784369 0.8834161 0.7461718 )
132 C tau( 132) = ( 0.1215631 0.1165839 0.2461718 )
133 H tau( 133) = ( 0.2995807 0.7001466 0.2291108 )
134 H tau( 134) = ( 0.2004193 0.2998534 0.7291108 )
135 H tau( 135) = ( 0.7004193 0.2001466 0.2708892 )
136 H tau( 136) = ( 0.7995807 0.7998534 0.7708892 )
137 H tau( 137) = ( 0.7004193 0.2998534 0.7708892 )
138 H tau( 138) = ( 0.7995807 0.7001466 0.2708892 )
139 H tau( 139) = ( 0.2995807 0.7998534 0.7291108 )
140 H tau( 140) = ( 0.2004193 0.2001466 0.2291108 )
141 H tau( 141) = ( 0.3497225 0.4992592 0.2327181 )
142 H tau( 142) = ( 0.1502775 0.5007408 0.7327181 )
143 H tau( 143) = ( 0.6502775 0.9992592 0.2672819 )
144 H tau( 144) = ( 0.8497225 0.0007408 0.7672819 )
145 H tau( 145) = ( 0.6502775 0.5007408 0.7672819 )
146 H tau( 146) = ( 0.8497225 0.4992592 0.2672819 )
147 H tau( 147) = ( 0.3497225 0.0007408 0.7327181 )
148 H tau( 148) = ( 0.1502775 0.9992592 0.2327181 )
149 H tau( 149) = ( 0.4951686 0.6435973 0.2334951 )
150 H tau( 150) = ( 1.0048314 0.3564027 0.7334951 )
151 H tau( 151) = ( 0.5048314 0.1435973 0.2665049 )
152 H tau( 152) = ( -0.0048314 0.8564027 0.7665049 )
153 H tau( 153) = ( 0.5048314 0.3564027 0.7665049 )
154 H tau( 154) = ( -0.0048314 0.6435973 0.2665049 )
155 H tau( 155) = ( 0.4951686 0.8564027 0.7334951 )
156 H tau( 156) = ( 1.0048314 0.1435973 0.2334951 )
number of k points= 4 (tetrahedron method)
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
k( 2) = ( 0.0000000 0.3390561 0.0000000), wk = 0.4444444
k( 3) = ( 0.3333333 0.0000000 0.0000000), wk = 0.4444444
k( 4) = ( 0.3333333 0.3390561 0.0000000), wk = 0.8888889
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.4444444
k( 3) = ( 0.3333333 0.0000000 0.0000000), wk = 0.4444444
k( 4) = ( 0.3333333 0.3333333 0.0000000), wk = 0.8888889
Dense grid: 1394241 G-vectors FFT dimensions: ( 96, 96, 320)
Smooth grid: 591139 G-vectors FFT dimensions: ( 72, 72, 240)
Dynamical RAM for wfc: 16.91 MB
Dynamical RAM for wfc (w. buffer): 84.55 MB
Dynamical RAM for str. fact: 5.32 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 49.15 MB
Dynamical RAM for qrad: 7.25 MB
Dynamical RAM for rho,v,vnew: 6.57 MB
Dynamical RAM for rhoin: 2.19 MB
Dynamical RAM for rho*nmix: 17.02 MB
Dynamical RAM for G-vectors: 4.21 MB
Dynamical RAM for h,s,v(r/c): 16.48 MB
Dynamical RAM for <psi|beta>: 3.99 MB
Dynamical RAM for psi: 33.82 MB
Dynamical RAM for hpsi: 33.82 MB
Dynamical RAM for spsi: 33.82 MB
Dynamical RAM for wfcinit/wfcrot: 43.04 MB
Dynamical RAM for addusdens: 299.99 MB
Dynamical RAM for addusforce: 503.02 MB
Dynamical RAM for addusstress: 213.82 MB
Estimated static dynamical RAM per process > 171.24 MB
Estimated max dynamical RAM per process > 691.28 MB
Estimated total dynamical RAM > 13.50 GB
Check: negative core charge= -0.000004
Initial potential from superposition of free atoms
starting charge 431.9871, renormalised to 432.0000
Starting wfcs are 356 randomized atomic wfcs
Checking if some PAW data can be deallocated...
PAW data deallocated on 12 nodes for type: 1
PAW data deallocated on 3 nodes for type: 2
PAW data deallocated on 17 nodes for type: 3
PAW data deallocated on 18 nodes for type: 4
PAW data deallocated on 19 nodes for type: 5
total cpu time spent up to now is 22.5 secs
Self-consistent Calculation
[tb_dev] Currently allocated 2.48E+01 Mbytes, locked: 0 / 12
[tb_pin] Currently allocated 0.00E+00 Mbytes, locked: 0 / 0
iteration # 1 ecut= 46.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
881 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
92990 MiB available memory on the node where the printing process lives
GPU memory used/free/total (MiB): 3472 / 7968 / 11441
------------------
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 55.9 secs
total energy = -10472.15118609 Ry
estimated scf accuracy < 13.40937172 Ry
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1
iteration # 2 ecut= 46.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
896 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
92636 MiB available memory on the node where the printing process lives
GPU memory used/free/total (MiB): 3362 / 8078 / 11441
------------------
ethr = 3.10E-03, avg # of iterations = 5.3
total cpu time spent up to now is 89.2 secs
total energy = -10474.81942823 Ry
estimated scf accuracy < 5.04345859 Ry
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1
iteration # 3 ecut= 46.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
898 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
92605 MiB available memory on the node where the printing process lives
GPU memory used/free/total (MiB): 3362 / 8078 / 11441
------------------
ethr = 1.17E-03, avg # of iterations = 2.8
total cpu time spent up to now is 117.3 secs
total energy = -10475.90881894 Ry
estimated scf accuracy < 0.28652541 Ry
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1
iteration # 4 ecut= 46.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
902 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
92533 MiB available memory on the node where the printing process lives
GPU memory used/free/total (MiB): 3362 / 8078 / 11441
------------------
ethr = 6.63E-05, avg # of iterations = 14.5
total cpu time spent up to now is 161.3 secs
total energy = -10475.96305591 Ry
estimated scf accuracy < 0.13317438 Ry
[tb_dev] Currently allocated 1.19E-03 Mbytes, locked: 0 / 2
[tb_pin] Currently allocated 5.49E+00 Mbytes, locked: 0 / 1
iteration # 5 ecut= 46.00 Ry beta= 0.70
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
903 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
92506 MiB available memory on the node where the printing process lives
GPU memory used/free/total (MiB): 3362 / 8078 / 11441
------------------
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg_gpu (7):
cusolverDnZhegvdx failed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Thanks, and best regards,
Gergely Nagy - ELI-ALPS, Hungary
[cid:b373bc9f-6b78-4d9f-87a0-4b6add8a5896]
Gergely Nagy | Early Stage Researcher
ELI-HU Non-Profit Ltd. | Ultrafast Science Division
a: 3 Wolfgang Sandner St. | 6728 Szeged, Hungary
e: gergely.nagy at eli-alps.hu | w: www.eli-alps.hu<http://www.eli-alps.hu/>
m: +36 (70) 528-1059
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