[QE-users] Unit of coordiante of q point in phonon calculation
Banhi Chatterjee
banhi.chatterjee at uni-due.de
Tue May 28 18:38:21 CEST 2024
Dear all,
I am confused on one point. I want to do phonon calculation at a valley
point of a hexagonal crystal MoS2 monolayer at the K point. From xcryden
I get coordiantes of K+ (0.666666 -0.333333 0.00000) and K- (-0.666666
0.333333 0.00000).
These are in relative units. So in ph.x input file I read the
co-ordinates need to be given in units of 2pi/alat. So do I need to
multiply the xcrysden cordinates with the reciprocal lattice vectors and
use those as cordinates in the ph.x input file? Or I directly give the
xcrysden relative corordinates and the code does this conversion
internally?
Another issue is while I get all positive frequencies at the Gamma point
I systematically get negative frequencies (fisrt 6 modes) at the K
points. I have relaxed the structure, forces on atoms are less than
0.00001 Ry/au, increased tr2_ph upto d-16, but I continue getting
negative frequencies at the valley point (first 6 modes). At the valley
point also imposing the acoustic sum rule makes no sense.
Any suggestions or leads on this matter would be useful.
Thanks and regards
Banhi
---
Dr. Banhi Chatterjee
Post doctoral researcher
On 28.05.2024 12:00, users-request at lists.quantum-espresso.org wrote:
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> Today's Topics:
>
> 1. Error with QE-7.3 (H. BOUAFIA)
> 2. Re: Error with QE-7.3 (Daniel Rothchild)
> 3. Error in routine ylmr2 (15): l too large, or wrong number of
> Ylm required (Simon Imanuel Rombauer)
> 4. Re: Error in routine ylmr2 (15): l too large, or wrong number
> of Ylm required (Daniel Rothchild)
> 5. Re: Error in routine ylmr2 (15): l too large, or wrong number
> of Ylm required (Simon Imanuel Rombauer)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 27 May 2024 10:37:51 +0000
> From: "H. BOUAFIA" <hamza_bouafia at hotmail.com>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] Error with QE-7.3
> Message-ID:
> <PAXP194MB13734C3CF7EA658AD6D300C298F02 at PAXP194MB1373.EURP194.PROD.OUTLOOK.COM>
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> hi,
> for a spin polarized calculation, the same calculation was started with
> two versions of QE which were compiled with the same options on the
> same PC, with qe-7.2 the calculation works without problem but with
> version 7.3 it gives this error message:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine ylmr2 (15):
> l too large, or wrong number of Ylm required
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Sincerely
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> ------------------------------
>
> Message: 2
> Date: Mon, 27 May 2024 04:04:02 -0700
> From: Daniel Rothchild <drothchild at berkeley.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
> hamza_bouafia at hotmail.com
> Subject: Re: [QE-users] Error with QE-7.3
> Message-ID:
> <CAHn7AS0eZ4-ziE_GjBOKHfJfE=2t-TFXJmAo_Rce14+P7vh+nQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> I've also run into this issue, and for me the problem is described and
> fixed in this commit:
> https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc89504415.
> I was able to fix the error in 7.3 by simply changing maxl in the two
> files
> modified by that commit.
>
> Daniel Rothchild
>
> On Mon, May 27, 2024 at 3:39?AM H. BOUAFIA <hamza_bouafia at hotmail.com>
> wrote:
>
>> hi,
>> for a spin polarized calculation, the same calculation was started
>> with
>> two versions of QE which were compiled with the same options on the
>> same
>> PC, with qe-7.2 the calculation works without problem but with version
>> 7.3
>> it gives this error message:
>>
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%
>> Error in routine ylmr2 (15):
>> l too large, or wrong number of Ylm required
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%%%%%%%%%%%
>>
>> Sincerely
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> 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
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
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> ------------------------------
>
> Message: 3
> Date: Mon, 27 May 2024 16:28:02 +0200
> From: "Simon Imanuel Rombauer"
> <simon.rombauer at student.uni-augsburg.de>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Error in routine ylmr2 (15): l too large, or wrong
> number of Ylm required
> Message-ID: <3f648-66549880-73-5d14e500 at 24356738>
> Content-Type: text/plain; charset="utf-8"
>
> 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
>
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 27 May 2024 16:13:49 -0700
> From: Daniel Rothchild <drothchild at berkeley.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
> simon.rombauer at student.uni-augsburg.de
> Subject: Re: [QE-users] Error in routine ylmr2 (15): l too large, or
> wrong number of Ylm required
> Message-ID:
> <CAHn7AS218N2vhCFXgHij6BKu=KPrAyjQ8Vs9_6vq=gkcLJcuug at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> 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
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
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> <http://lists.quantum-espresso.org/pipermail/users/attachments/20240527/94bcec71/attachment-0001.html>
>
> ------------------------------
>
> Message: 5
> Date: Tue, 28 May 2024 09:59:27 +0200
> From: "Simon Imanuel Rombauer"
> <simon.rombauer at student.uni-augsburg.de>
> To: "Daniel Rothchild" <drothchild at berkeley.edu>
> Cc: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error in routine ylmr2 (15): l too large, or
> wrong number of Ylm required
> Message-ID: <185d6e-66558f00-13-39255e40 at 44570753>
> Content-Type: text/plain; charset="utf-8"
>
> 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
>> >
>> > _______________________________________________
>> > The Quantum ESPRESSO community stands by the Ukrainian
>> > 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
>> > _______________________________________________
>> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> > users mailing list users at lists.quantum-espresso.org
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>
>
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
>
> The Quantum ESPRESSO community stands by the Ukrainian
> 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.
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ------------------------------
>
> End of users Digest, Vol 202, Issue 24
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