[QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required
Simon Imanuel Rombauer
simon.rombauer at student.uni-augsburg.de
Tue May 28 09:59:27 CEST 2024
Hello Daniel,
seems like I have missed that, thank you very much, that looks very promising.
Best,
Simon
Am Dienstag, Mai 28, 2024 01:13 CEST, schrieb Daniel Rothchild <drothchild at berkeley.edu>:
> Hi Simon -- there's a thread from ~12 hours ago where someone else
> encountered the same error, and I pointed them to this commit:
> https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc895HiHi04415
> <https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc89504415>.
> Does the fix I proposed in that thread solve your issue?
>
> Daniel
>
> On Mon, May 27, 2024 at 7:29 AM Simon Imanuel Rombauer <
> simon.rombauer at student.uni-augsburg.de> wrote:
>
> > Dear QE users,
> >
> > when I run a scf calculation with a given K_POINTS {tpiba} list obtained
> > from kpoints.x, I get the error "Error in routine ylmr2 (15): l too large,
> > or wrong number of Ylm required".
> > My input file reads:
> >
> > &CONTROL
> > calculation = 'scf'
> > outdir = './out/'
> > prefix = 'LVO_HP'
> > pseudo_dir = '../pseudo/'
> > !verbosity = 'high'
> > /
> >
> > &SYSTEM
> > ecutrho = 720
> > ecutwfc = 90
> > ibrav = 8
> > celldm(1)=10.580262 !a => alat in a.u
> > celldm(2)=1.445544 !=> b/a
> > celldm(3)=1.005947 !=> c/a
> > nat = 20
> > nspin = 2
> > ntyp = 4 !4 becasue V1, V2 AFM
> > nbnd = 90
> > occupations = 'smearing'
> > smearing = 'mv'
> > degauss = 0.005
> > starting_magnetization(1) = 0.01
> > starting_magnetization(2) = 0.5
> > starting_magnetization(3) = -0.5
> > starting_magnetization(4) = 0.01
> > /
> >
> > &ELECTRONS
> > conv_thr = 1.0d-08
> > electron_maxstep = 500
> > mixing_beta = 0.35
> > mixing_mode = 'local-TF'
> > !startingpot = 'file'
> > !startingwfc = 'file'
> > /
> >
> > ATOMIC_SPECIES
> > La 138.90547 La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf
> > V1 50.9415 v_pbesol_v1.4.uspp.F.UPF
> > V2 50.9415 v_pbesol_v1.4.uspp.F.UPF
> > O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
> >
> > ATOMIC_POSITIONS {crystal}
> > La 0.0335906495 0.7500000000 0.0054491195
> > La 0.4664093505 0.2500000000 0.5054491195
> > La 0.9664093505 0.2500000000 0.9945508805
> > La 0.5335906495 0.7500000000 0.4945508805
> > V1 0.5000000000 0.0000000000 0.0000000000
> > V1 0.5000000000 0.5000000000 0.0000000000
> > V2 0.0000000000 0.5000000000 0.5000000000
> > V2 0.0000000000 0.0000000000 0.5000000000
> > O 0.4820465431 0.7500000000 0.9217317548
> > O 0.0179534569 0.2500000000 0.4217317548
> > O 0.5179534569 0.2500000000 0.0782682452
> > O 0.9820465431 0.7500000000 0.5782682452
> > O 0.2827146714 0.9564225097 0.2821094459
> > O 0.2172853286 0.0435774903 0.7821094459
> > O 0.7172853286 0.4564225097 0.7178905541
> > O 0.7827146714 0.5435774903 0.2178905541
> > O 0.7172853286 0.0435774903 0.7178905541
> > O 0.7827146714 0.9564225097 0.2178905541
> > O 0.2827146714 0.5435774903 0.2821094459
> > O 0.2172853286 0.4564225097 0.7821094459
> >
> > K_POINTS {tpiba}
> > 18
> > 0.0000000 0.0000000 0.0000000 1.00
> > 0.2500000 0.0000000 0.0000000 2.00
> > 0.5000000 0.0000000 0.0000000 1.00
> > 0.0000000 0.2305937 0.0000000 2.00
> > 0.2500000 0.2305937 0.0000000 4.00
> > 0.5000000 0.2305937 0.0000000 2.00
> > 0.0000000 0.0000000 0.2485220 2.00
> > 0.2500000 0.0000000 0.2485220 4.00
> > 0.5000000 0.0000000 0.2485220 2.00
> > 0.0000000 0.2305937 0.2485220 4.00
> > 0.2500000 0.2305937 0.2485220 8.00
> > 0.5000000 0.2305937 0.2485220 4.00
> > 0.0000000 0.0000000 0.4970441 1.00
> > 0.2500000 0.0000000 0.4970441 2.00
> > 0.5000000 0.0000000 0.4970441 1.00
> > 0.0000000 0.2305937 0.4970441 2.00
> > 0.2500000 0.2305937 0.4970441 4.00
> > 0.5000000 0.2305937 0.4970441 2.00
> >
> > HUBBARD {ortho-atomic}
> > V La-4f La-4f 1 1 5.0
> > V La-4f La-4f 2 2 5.0
> > V La-4f La-4f 3 3 5.0
> > V La-4f La-4f 4 4 5.0
> > V V1-3d V1-3d 5 5 2.7
> > V V1-3d V1-3d 6 6 2.7
> > V V2-3d V2-3d 7 7 2.7
> > V V2-3d V2-3d 8 8 2.7
> >
> >
> > The output file:
> >
> > Program PWSCF v.7.3.1 starts on 27May2024 at 16:12:53
> >
> > 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 & OpenMP), running on 64 processor cores
> > Number of MPI processes: 64
> > Threads/MPI process: 1
> >
> > MPI processes distributed on 1 nodes
> > 1010768 MiB available memory on the printing compute node when the
> > environment starts
> >
> > Waiting for input...
> > Reading input from standard input
> >
> > 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
> > file La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf:
> > wavefunction(s) 6S 0P 5D 0D 4F 0F renormalized
> > file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized
> > First shells distances (in Bohr):
> > shell: 1 0.000000
> > shell: 2 4.579154
> > shell: 3 4.703718
> > shell: 4 4.827718
> > shell: 5 5.058152
> > shell: 6 5.439501
> > shell: 7 5.903114
> >
> > i j dist (Bohr) stan-stan stan-bac bac-bac bac-stan
> > 1 1 0.00000000 V = 5.0000 0.0000 0.0000 0.0000
> > 2 2 0.00000000 V = 5.0000 0.0000 0.0000 0.0000
> > 3 3 0.00000000 V = 5.0000 0.0000 0.0000 0.0000
> > 4 4 0.00000000 V = 5.0000 0.0000 0.0000 0.0000
> > 5 5 0.00000000 V = 2.7000 0.0000 0.0000 0.0000
> > 6 6 0.00000000 V = 2.7000 0.0000 0.0000 0.0000
> > 7 7 0.00000000 V = 2.7000 0.0000 0.0000 0.0000
> > 8 8 0.00000000 V = 2.7000 0.0000 0.0000 0.0000
> > 9 9 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 10 10 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 11 11 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 12 12 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 13 13 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 14 14 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 15 15 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 16 16 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 17 17 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 18 18 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 19 19 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> > 20 20 0.00000000 V = 0.0000 0.0000 0.0000 0.0000
> >
> > K-points division: npool = 4
> > R & G space division: proc/nbgrp/npool/nimage = 16
> > 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 580 289 79 35128 12413 1779
> > Max 581 290 80 35131 12416 1782
> > Sum 9289 4631 1269 562059 198631 28477
> >
> > Using Slab Decomposition
> >
> > bravais-lattice index = 8
> > lattice parameter (alat) = 10.5803 a.u.
> > unit-cell volume = 1722.2480 (a.u.)^3
> > number of atoms/cell = 20
> > number of atomic types = 4
> > number of electrons = 168.00
> > number of Kohn-Sham states= 90
> > kinetic-energy cutoff = 90.0000 Ry
> > charge density cutoff = 720.0000 Ry
> > scf convergence threshold = 1.0E-08
> > mixing beta = 0.3500
> > number of iterations used = 8 local-TF mixing
> > Exchange-correlation= SLA PW PSX PSC
> > ( 1 4 10 8 0 0 0)
> > Hubbard projectors: ortho-atomic
> >
> > Internal variables: lda_plus_u = T, lda_plus_u_kind = 2
> >
> > celldm(1)= 10.580262 celldm(2)= 1.445544 celldm(3)= 1.005947
> > 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 1.445544 0.000000 )
> > a(3) = ( 0.000000 0.000000 1.005947 )
> >
> > reciprocal axes: (cart. coord. in units 2 pi/alat)
> > b(1) = ( 1.000000 0.000000 0.000000 )
> > b(2) = ( 0.000000 0.691781 0.000000 )
> > b(3) = ( 0.000000 0.000000 0.994088 )
> >
> > PseudoPot. # 1 for La read from file:
> > ../pseudo/La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf
> > MD5 check sum: 892fbf3b9b92b8b1c6aefb7cb3dda382
> > Pseudo is Projector augmented-wave + core cor, Zval = 11.0
> > Generated using ATOMPAW code
> > Shape of augmentation charge: BESSEL
> > Using radial grid of 1101 points, 8 beta functions with:
> > l(1) = 0
> > l(2) = 0
> > l(3) = 1
> > l(4) = 1
> > l(5) = 2
> > l(6) = 2
> > l(7) = 3
> > l(8) = 3
> > Q(r) pseudized with 0 coefficients
> >
> > PseudoPot. # 2 for V read from file:
> > ../pseudo/v_pbesol_v1.4.uspp.F.UPF
> > MD5 check sum: 72fa7d0034c41d8adc50bbc8c632b9f9
> > Pseudo is Ultrasoft + core correction, Zval = 13.0
> > Generated by new atomic code, or converted to UPF format
> > Using radial grid of 853 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 8 coefficients, rinner = 1.100 1.100
> > 1.100
> > 1.100 1.100
> >
> > PseudoPot. # 3 for V read from file:
> > ../pseudo/v_pbesol_v1.4.uspp.F.UPF
> > MD5 check sum: 72fa7d0034c41d8adc50bbc8c632b9f9
> > Pseudo is Ultrasoft + core correction, Zval = 13.0
> > Generated by new atomic code, or converted to UPF format
> > Using radial grid of 853 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 8 coefficients, rinner = 1.100 1.100
> > 1.100
> > 1.100 1.100
> >
> > PseudoPot. # 4 for O read from file:
> > ../pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF
> > MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7
> > Pseudo is Projector augmented-wave + core cor, Zval = 6.0
> > Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079
> > Shape of augmentation charge: BESSEL
> > Using radial grid of 1095 points, 4 beta functions with:
> > l(1) = 0
> > l(2) = 0
> > l(3) = 1
> > l(4) = 1
> > Q(r) pseudized with 0 coefficients
> >
> > atomic species valence mass pseudopotential
> > La 11.00 138.90547 La( 1.00)
> > V1 13.00 50.94150 V ( 1.00)
> > V2 13.00 50.94150 V ( 1.00)
> > O 6.00 15.99940 O ( 1.00)
> >
> > Starting magnetic structure
> > atomic species magnetization
> > La 0.010
> > V1 0.500
> > V2 -0.500
> > O 0.010
> >
> > 4 Sym. Ops., with inversion, found ( 2 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 [0,1,0]
> >
> > cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
> > ( 0 1 0 ) ( -0.5000000 )
> > ( 0 0 -1 ) ( 0.0000000 )
> >
> > cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
> > ( 0.0000000 1.0000000 0.0000000 ) ( -0.7227720 )
> > ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
> >
> > isym = 3 inversion
> >
> > cryst. s( 3) = ( -1 0 0 )
> > ( 0 -1 0 )
> > ( 0 0 -1 )
> >
> > cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
> > ( 0.0000000 -1.0000000 0.0000000 )
> > ( 0.0000000 0.0000000 -1.0000000 )
> >
> > isym = 4 inv. 180 deg rotation - cart. axis [0,1,0]
> >
> > cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
> > ( 0 -1 0 ) ( -0.5000000 )
> > ( 0 0 1 ) ( 0.0000000 )
> >
> > cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
> > ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7227720 )
> > ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
> >
> > point group C_2h (2/m)
> > there are 4 classes
> > the character table:
> >
> > E C2 i s_h
> > A_g 1.00 1.00 1.00 1.00
> > B_g 1.00 -1.00 1.00 -1.00
> > A_u 1.00 1.00 -1.00 -1.00
> > B_u 1.00 -1.00 -1.00 1.00
> >
> > the symmetry operations in each class and the name of the first
> > element:
> >
> > E 1
> > identity
> > C2 2
> > 180 deg rotation - cart. axis [0,1,0]
> > i 3
> > inversion
> > s_h 4
> > inv. 180 deg rotation - cart. axis [0,1,0]
> >
> > Cartesian axes
> >
> > site n. atom positions (alat units)
> > 1 La tau( 1) = ( 0.0335906 1.0841580
> > 0.0054815 )
> > 2 La tau( 2) = ( 0.4664094 0.3613860
> > 0.5084550 )
> > 3 La tau( 3) = ( 0.9664094 0.3613860
> > 1.0004655 )
> > 4 La tau( 4) = ( 0.5335906 1.0841580
> > 0.4974920 )
> > 5 V1 tau( 5) = ( 0.5000000 0.0000000
> > 0.0000000 )
> > 6 V1 tau( 6) = ( 0.5000000 0.7227720
> > 0.0000000 )
> > 7 V2 tau( 7) = ( 0.0000000 0.7227720
> > 0.5029735 )
> > 8 V2 tau( 8) = ( 0.0000000 0.0000000
> > 0.5029735 )
> > 9 O tau( 9) = ( 0.4820465 1.0841580
> > 0.9272133 )
> > 10 O tau( 10) = ( 0.0179535 0.3613860
> > 0.4242398 )
> > 11 O tau( 11) = ( 0.5179535 0.3613860
> > 0.0787337 )
> > 12 O tau( 12) = ( 0.9820465 1.0841580
> > 0.5817072 )
> > 13 O tau( 13) = ( 0.2827147 1.3825508
> > 0.2837872 )
> > 14 O tau( 14) = ( 0.2172853 0.0629932
> > 0.7867607 )
> > 15 O tau( 15) = ( 0.7172853 0.6597788
> > 0.7221598 )
> > 16 O tau( 16) = ( 0.7827147 0.7857652
> > 0.2191863 )
> > 17 O tau( 17) = ( 0.7172853 0.0629932
> > 0.7221598 )
> > 18 O tau( 18) = ( 0.7827147 1.3825508
> > 0.2191863 )
> > 19 O tau( 19) = ( 0.2827147 0.7857652
> > 0.2837872 )
> > 20 O tau( 20) = ( 0.2172853 0.6597788
> > 0.7867607 )
> >
> > Crystallographic axes
> >
> > site n. atom positions (cryst. coord.)
> > 1 La tau( 1) = ( 0.0335906 0.7500000 0.0054491 )
> > 2 La tau( 2) = ( 0.4664094 0.2500000 0.5054491 )
> > 3 La tau( 3) = ( 0.9664094 0.2500000 0.9945509 )
> > 4 La tau( 4) = ( 0.5335906 0.7500000 0.4945509 )
> > 5 V1 tau( 5) = ( 0.5000000 0.0000000 0.0000000 )
> > 6 V1 tau( 6) = ( 0.5000000 0.5000000 0.0000000 )
> > 7 V2 tau( 7) = ( 0.0000000 0.5000000 0.5000000 )
> > 8 V2 tau( 8) = ( 0.0000000 0.0000000 0.5000000 )
> > 9 O tau( 9) = ( 0.4820465 0.7500000 0.9217318 )
> > 10 O tau( 10) = ( 0.0179535 0.2500000 0.4217318 )
> > 11 O tau( 11) = ( 0.5179535 0.2500000 0.0782682 )
> > 12 O tau( 12) = ( 0.9820465 0.7500000 0.5782682 )
> > 13 O tau( 13) = ( 0.2827147 0.9564225 0.2821094 )
> > 14 O tau( 14) = ( 0.2172853 0.0435775 0.7821094 )
> > 15 O tau( 15) = ( 0.7172853 0.4564225 0.7178906 )
> > 16 O tau( 16) = ( 0.7827147 0.5435775 0.2178906 )
> > 17 O tau( 17) = ( 0.7172853 0.0435775 0.7178906 )
> > 18 O tau( 18) = ( 0.7827147 0.9564225 0.2178906 )
> > 19 O tau( 19) = ( 0.2827147 0.5435775 0.2821094 )
> > 20 O tau( 20) = ( 0.2172853 0.4564225 0.7821094 )
> >
> > number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)=
> > 0.0050
> > cart. coord. in units 2pi/alat
> > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
> > k( 2) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667
> > k( 3) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0208333
> > k( 4) = ( 0.0000000 0.2305937 0.0000000), wk = 0.0416667
> > k( 5) = ( 0.2500000 0.2305937 0.0000000), wk = 0.0833333
> > k( 6) = ( 0.5000000 0.2305937 0.0000000), wk = 0.0416667
> > k( 7) = ( 0.0000000 0.0000000 0.2485220), wk = 0.0416667
> > k( 8) = ( 0.2500000 0.0000000 0.2485220), wk = 0.0416667
> > k( 9) = ( 0.5000000 0.0000000 0.2485220), wk = 0.0416667
> > k( 10) = ( 0.0000000 0.2305937 0.2485220), wk = 0.0833333
> > k( 11) = ( 0.2500000 0.2305937 0.2485220), wk = 0.0833333
> > k( 12) = ( 0.5000000 0.2305937 0.2485220), wk = 0.0833333
> > k( 13) = ( 0.0000000 0.0000000 0.4970441), wk = 0.0208333
> > k( 14) = ( 0.2500000 0.0000000 0.4970441), wk = 0.0416667
> > k( 15) = ( 0.5000000 0.0000000 0.4970441), wk = 0.0208333
> > k( 16) = ( 0.0000000 0.2305937 0.4970441), wk = 0.0416667
> > k( 17) = ( 0.2500000 0.2305937 0.4970441), wk = 0.0833333
> > k( 18) = ( 0.5000000 0.2305937 0.4970441), wk = 0.0416667
> > k( 19) = ( -0.2500000 0.0000000 0.2485220), wk = 0.0416667
> > k( 20) = ( -0.2500000 -0.2305937 0.2485220), wk = 0.0833333
> >
> > cryst. coord.
> > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
> > k( 2) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667
> > k( 3) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0208333
> > k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667
> > k( 5) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0833333
> > k( 6) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0416667
> > k( 7) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667
> > k( 8) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0416667
> > k( 9) = ( 0.5000000 0.0000000 0.2500000), wk = 0.0416667
> > k( 10) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333
> > k( 11) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0833333
> > k( 12) = ( 0.5000000 0.3333333 0.2500000), wk = 0.0833333
> > k( 13) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0208333
> > k( 14) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0416667
> > k( 15) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0208333
> > k( 16) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0416667
> > k( 17) = ( 0.2500000 0.3333333 0.5000000), wk = 0.0833333
> > k( 18) = ( 0.5000000 0.3333333 0.5000000), wk = 0.0416667
> > k( 19) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0416667
> > k( 20) = ( -0.2500000 -0.3333333 0.2500000), wk = 0.0833333
> >
> > Dense grid: 562059 G-vectors FFT dimensions: ( 96, 144, 96)
> >
> > Smooth grid: 198631 G-vectors FFT dimensions: ( 64, 96, 72)
> >
> > Dynamical RAM for wfc: 2.13 MB
> > Dynamical RAM for wfc (w. buffer): 23.44 MB
> > Dynamical RAM for U proj.: 1.14 MB
> > Dynamical RAM for U proj. (w. buff.): 12.50 MB
> > Dynamical RAM for str. fact: 2.14 MB
> > Dynamical RAM for local pot: 0.00 MB
> > Dynamical RAM for nlocal pot: 7.01 MB
> > Dynamical RAM for qrad: 20.66 MB
> > Dynamical RAM for rho,v,vnew: 7.01 MB
> > Dynamical RAM for rhoin: 2.34 MB
> > Dynamical RAM for rho*nmix: 17.15 MB
> > Dynamical RAM for G-vectors: 2.10 MB
> > Dynamical RAM for h,s,v(r/c): 1.48 MB
> > Dynamical RAM for <psi|beta>: 0.41 MB
> > Dynamical RAM for psi: 4.26 MB
> > Dynamical RAM for hpsi: 4.26 MB
> > Dynamical RAM for spsi: 4.26 MB
> > Dynamical RAM for wfcinit/wfcrot: 11.30 MB
> > Dynamical RAM for addusdens: 76.92 MB
> > Estimated static dynamical RAM per process > 83.70 MB
> > Estimated max dynamical RAM per process > 177.77 MB
> > Estimated total dynamical RAM > 10.31 GB
> >
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine ylmr2 (15):
> > l too large, or wrong number of Ylm required
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > stopping ...
> >
> > ...and so on for the other parallel jobs...
> >
> > Any idea what this errors indicates to? I never have seen this error when
> > doing the same with K_POINTS {automatic}, ibrav = 0 and providing
> > CELL_PARAMETERS directly.
> >
> > Thank you and best regards,
> > Simon Rombauer
> > Experimentalphysik IV
> > University Augsburg
> > Germany
> >
> > _______________________________________________
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> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
> > _______________________________________________
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> > users mailing list users at lists.quantum-espresso.org
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> >
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