<div dir="ltr"><div>Hi Simon -- there's a thread from ~12 hours ago where someone else encountered the same error, and I pointed them to this commit: <a href="https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc89504415" target="_blank">https://gitlab.com/QEF/q-e/-/commit/c5cfcd9f9cc82e6d7da3329311eeecbc895HiHi04415</a>. Does the fix I proposed in that thread solve your issue?<br></div><div><br></div><div>Daniel<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 27, 2024 at 7:29 AM Simon Imanuel Rombauer <<a href="mailto:simon.rombauer@student.uni-augsburg.de" target="_blank">simon.rombauer@student.uni-augsburg.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear QE users,<br>
<br>
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". <br>
My input file reads:<br>
<br>
&CONTROL<br>
 calculation = 'scf'<br>
 outdir = './out/'<br>
 prefix = 'LVO_HP' <br>
 pseudo_dir = '../pseudo/'<br>
 !verbosity = 'high'<br>
/<br>
<br>
&SYSTEM<br>
 ecutrho =  720<br>
 ecutwfc =  90<br>
 ibrav = 8<br>
 celldm(1)=10.580262 !a => alat in a.u<br>
 celldm(2)=1.445544 !=> b/a<br>
 celldm(3)=1.005947 !=> c/a<br>
 nat = 20<br>
 nspin = 2<br>
 ntyp = 4           !4 becasue V1, V2 AFM <br>
 nbnd = 90<br>
 occupations = 'smearing'<br>
 smearing = 'mv'<br>
 degauss = 0.005<br>
 starting_magnetization(1) =  0.01<br>
 starting_magnetization(2) =  0.5<br>
 starting_magnetization(3) =  -0.5<br>
 starting_magnetization(4) =  0.01<br>
/<br>
<br>
&ELECTRONS<br>
 conv_thr =  1.0d-08<br>
 electron_maxstep = 500<br>
 mixing_beta = 0.35<br>
 mixing_mode = 'local-TF'<br>
 !startingpot = 'file'<br>
 !startingwfc = 'file'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
La   138.90547 La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf <br>
V1Â Â Â 50.9415 v_pbesol_v1.4.uspp.F.UPF<br>
V2Â Â Â 50.9415 v_pbesol_v1.4.uspp.F.UPF<br>
OÂ Â Â 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
La      0.0335906495    0.7500000000    0.0054491195 <br>
La      0.4664093505    0.2500000000    0.5054491195 <br>
La      0.9664093505    0.2500000000    0.9945508805 <br>
La      0.5335906495    0.7500000000    0.4945508805 <br>
V1Â Â Â Â Â Â 0.5000000000Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â <br>
V1Â Â Â Â Â Â 0.5000000000Â Â Â Â 0.5000000000Â Â Â Â 0.0000000000 <br>
V2Â Â Â Â Â Â 0.0000000000Â Â Â Â 0.5000000000Â Â Â Â 0.5000000000<br>
V2Â Â Â Â Â Â 0.0000000000Â Â Â Â 0.0000000000Â Â Â Â 0.5000000000 <br>
OÂ Â Â Â Â Â 0.4820465431Â Â Â Â 0.7500000000Â Â Â Â 0.9217317548 <br>
OÂ Â Â Â Â Â 0.0179534569Â Â Â Â 0.2500000000Â Â Â Â 0.4217317548 <br>
OÂ Â Â Â Â Â 0.5179534569Â Â Â Â 0.2500000000Â Â Â Â 0.0782682452 <br>
OÂ Â Â Â Â Â 0.9820465431Â Â Â Â 0.7500000000Â Â Â Â 0.5782682452 <br>
OÂ Â Â Â Â Â 0.2827146714Â Â Â Â 0.9564225097Â Â Â Â 0.2821094459 <br>
OÂ Â Â Â Â Â 0.2172853286Â Â Â Â 0.0435774903Â Â Â Â 0.7821094459 <br>
OÂ Â Â Â Â Â 0.7172853286Â Â Â Â 0.4564225097Â Â Â Â 0.7178905541 <br>
OÂ Â Â Â Â Â 0.7827146714Â Â Â Â 0.5435774903Â Â Â Â 0.2178905541 <br>
OÂ Â Â Â Â Â 0.7172853286Â Â Â Â 0.0435774903Â Â Â Â 0.7178905541 <br>
OÂ Â Â Â Â Â 0.7827146714Â Â Â Â 0.9564225097Â Â Â Â 0.2178905541 <br>
OÂ Â Â Â Â Â 0.2827146714Â Â Â Â 0.5435774903Â Â Â Â 0.2821094459 <br>
OÂ Â Â Â Â Â 0.2172853286Â Â Â Â 0.4564225097Â Â Â Â 0.7821094459 <br>
<br>
K_POINTS {tpiba}<br>
18<br>
0.0000000Â 0.0000000Â 0.0000000Â Â 1.00<br>
0.2500000Â 0.0000000Â 0.0000000Â Â 2.00<br>
0.5000000Â 0.0000000Â 0.0000000Â Â 1.00<br>
0.0000000Â 0.2305937Â 0.0000000Â Â 2.00<br>
0.2500000Â 0.2305937Â 0.0000000Â Â 4.00<br>
0.5000000Â 0.2305937Â 0.0000000Â Â 2.00<br>
0.0000000Â 0.0000000Â 0.2485220Â Â 2.00<br>
0.2500000Â 0.0000000Â 0.2485220Â Â 4.00<br>
0.5000000Â 0.0000000Â 0.2485220Â Â 2.00<br>
0.0000000Â 0.2305937Â 0.2485220Â Â 4.00<br>
0.2500000Â 0.2305937Â 0.2485220Â Â 8.00<br>
0.5000000Â 0.2305937Â 0.2485220Â Â 4.00<br>
0.0000000Â 0.0000000Â 0.4970441Â Â 1.00<br>
0.2500000Â 0.0000000Â 0.4970441Â Â 2.00<br>
0.5000000Â 0.0000000Â 0.4970441Â Â 1.00<br>
0.0000000Â 0.2305937Â 0.4970441Â Â 2.00<br>
0.2500000Â 0.2305937Â 0.4970441Â Â 4.00<br>
0.5000000Â 0.2305937Â 0.4970441Â Â 2.00<br>
<br>
HUBBARD {ortho-atomic}<br>
V La-4f La-4f  1   1  5.0<br>
V La-4f La-4f  2   2  5.0<br>
V La-4f La-4f  3   3  5.0<br>
V La-4f La-4f  4   4  5.0<br>
V V1-3d V1-3d  5   5  2.7<br>
V V1-3d V1-3d  6   6  2.7<br>
V V2-3d V2-3d  7   7  2.7<br>
V V2-3d V2-3d  8   8  2.7<br>
<br>
<br>
The output file:<br>
<br>
   Program PWSCF v.7.3.1 starts on 27May2024 at 16:12:53 <br>
<br>
   This program is part of the open-source Quantum ESPRESSO suite<br>
   for quantum simulation of materials; please cite<br>
     "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
     "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br>
     "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);<br>
     URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>", <br>
   in publications or presentations arising from this work. More details at<br>
   <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
<br>
   Parallel version (MPI & OpenMP), running on   64 processor cores<br>
   Number of MPI processes:        64<br>
   Threads/MPI process:           1<br>
<br>
   MPI processes distributed on   1 nodes<br>
   1010768 MiB available memory on the printing compute node when the environment starts<br>
<br>
   Waiting for input...<br>
   Reading input from standard input<br>
<br>
   Current dimensions of program PWSCF are:<br>
   Max number of different atomic species (ntypx) = 10<br>
   Max number of k-points (npk) = 40000<br>
   Max angular momentum in pseudopotentials (lmaxx) = 4<br>
   file La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf: wavefunction(s) 6S 0P 5D 0D 4F 0F renormalized<br>
   file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized<br>
   First shells distances (in Bohr):<br>
   shell:  1  0.000000<br>
   shell:  2  4.579154<br>
   shell:  3  4.703718<br>
   shell:  4  4.827718<br>
   shell:  5  5.058152<br>
   shell:  6  5.439501<br>
   shell:  7  5.903114<br>
<br>
   i  j dist (Bohr)    stan-stan stan-bac bac-bac bac-stan<br>
   1  1  0.00000000 V =  5.0000  0.0000  0.0000  0.0000<br>
   2  2  0.00000000 V =  5.0000  0.0000  0.0000  0.0000<br>
   3  3  0.00000000 V =  5.0000  0.0000  0.0000  0.0000<br>
   4  4  0.00000000 V =  5.0000  0.0000  0.0000  0.0000<br>
   5  5  0.00000000 V =  2.7000  0.0000  0.0000  0.0000<br>
   6  6  0.00000000 V =  2.7000  0.0000  0.0000  0.0000<br>
   7  7  0.00000000 V =  2.7000  0.0000  0.0000  0.0000<br>
   8  8  0.00000000 V =  2.7000  0.0000  0.0000  0.0000<br>
   9  9  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  10  10  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  11  11  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  12  12  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  13  13  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  14  14  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  15  15  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  16  16  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  17  17  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  18  18  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  19  19  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
  20  20  0.00000000 V =  0.0000  0.0000  0.0000  0.0000<br>
<br>
   K-points division:   npool   =    4<br>
   R & G space division: proc/nbgrp/npool/nimage =   16<br>
   Subspace diagonalization in iterative solution of the eigenvalue problem:<br>
   a serial algorithm will be used<br>
<br>
   Parallelization info<br>
   --------------------<br>
   sticks:  dense smooth   PW   G-vecs:  dense  smooth   PW<br>
   Min     580   289   79        35128  12413  1779<br>
   Max     581   290   80        35131  12416  1782<br>
   Sum    9289  4631  1269        562059  198631  28477<br>
<br>
   Using Slab Decomposition<br>
<br>
   bravais-lattice index   =      8<br>
   lattice parameter (alat) =   10.5803 a.u.<br>
   unit-cell volume     =  1722.2480 (a.u.)^3<br>
   number of atoms/cell   =      20<br>
   number of atomic types  =      4<br>
   number of electrons    =    168.00<br>
   number of Kohn-Sham states=      90<br>
   kinetic-energy cutoff   =   90.0000 Ry<br>
   charge density cutoff   =   720.0000 Ry<br>
   scf convergence threshold =   1.0E-08<br>
   mixing beta        =    0.3500<br>
   number of iterations used =      8 local-TF mixing<br>
   Exchange-correlation= SLA PW  PSX PSC<br>
              (  1  4 10  8  0  0  0)<br>
   Hubbard projectors: ortho-atomic<br>
<br>
   Internal variables: lda_plus_u = T, lda_plus_u_kind = 2<br>
<br>
   celldm(1)= 10.580262 celldm(2)=  1.445544 celldm(3)=  1.005947<br>
   celldm(4)=  0.000000 celldm(5)=  0.000000 celldm(6)=  0.000000<br>
<br>
   crystal axes: (cart. coord. in units of alat)<br>
        a(1) = (  1.000000  0.000000  0.000000 ) <br>
        a(2) = (  0.000000  1.445544  0.000000 ) <br>
        a(3) = (  0.000000  0.000000  1.005947 ) <br>
<br>
   reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
        b(1) = ( 1.000000 0.000000 0.000000 ) <br>
        b(2) = ( 0.000000 0.691781 0.000000 ) <br>
        b(3) = ( 0.000000 0.000000 0.994088 ) <br>
<br>
   PseudoPot. # 1 for La read from file:<br>
   ../pseudo/La.paw.z_11.atompaw.wentzcovitch.v1.2_5D_to_4F.upf<br>
   MD5 check sum: 892fbf3b9b92b8b1c6aefb7cb3dda382<br>
   Pseudo is Projector augmented-wave + core cor, Zval = 11.0<br>
   Generated using ATOMPAW code<br>
   Shape of augmentation charge: BESSEL<br>
   Using radial grid of 1101 points, 8 beta functions with: <br>
        l(1) =  0<br>
        l(2) =  0<br>
        l(3) =  1<br>
        l(4) =  1<br>
        l(5) =  2<br>
        l(6) =  2<br>
        l(7) =  3<br>
        l(8) =  3<br>
   Q(r) pseudized with 0 coefficients <br>
<br>
   PseudoPot. # 2 for V read from file:<br>
   ../pseudo/v_pbesol_v1.4.uspp.F.UPF<br>
   MD5 check sum: 72fa7d0034c41d8adc50bbc8c632b9f9<br>
   Pseudo is Ultrasoft + core correction, Zval = 13.0<br>
   Generated by new atomic code, or converted to UPF format<br>
   Using radial grid of 853 points, 6 beta functions with: <br>
        l(1) =  0<br>
        l(2) =  0<br>
        l(3) =  1<br>
        l(4) =  1<br>
        l(5) =  2<br>
        l(6) =  2<br>
   Q(r) pseudized with 8 coefficients, rinner =  1.100  1.100  1.100<br>
                            1.100  1.100<br>
<br>
   PseudoPot. # 3 for V read from file:<br>
   ../pseudo/v_pbesol_v1.4.uspp.F.UPF<br>
   MD5 check sum: 72fa7d0034c41d8adc50bbc8c632b9f9<br>
   Pseudo is Ultrasoft + core correction, Zval = 13.0<br>
   Generated by new atomic code, or converted to UPF format<br>
   Using radial grid of 853 points, 6 beta functions with: <br>
        l(1) =  0<br>
        l(2) =  0<br>
        l(3) =  1<br>
        l(4) =  1<br>
        l(5) =  2<br>
        l(6) =  2<br>
   Q(r) pseudized with 8 coefficients, rinner =  1.100  1.100  1.100<br>
                            1.100  1.100<br>
<br>
   PseudoPot. # 4 for O read from file:<br>
   ../pseudo/O.pbesol-n-kjpaw_psl.0.1.UPF<br>
   MD5 check sum: 81d73d1479e654e5638b0319f0d6c2c7<br>
   Pseudo is Projector augmented-wave + core cor, Zval = 6.0<br>
   Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079<br>
   Shape of augmentation charge: BESSEL<br>
   Using radial grid of 1095 points, 4 beta functions with: <br>
        l(1) =  0<br>
        l(2) =  0<br>
        l(3) =  1<br>
        l(4) =  1<br>
   Q(r) pseudized with 0 coefficients <br>
<br>
   atomic species  valence  mass   pseudopotential<br>
   La        11.00  138.90547   La( 1.00)<br>
   V1        13.00  50.94150   V ( 1.00)<br>
   V2        13.00  50.94150   V ( 1.00)<br>
   O         6.00  15.99940   O ( 1.00)<br>
<br>
   Starting magnetic structure <br>
   atomic species  magnetization<br>
   La       0.010<br>
   V1       0.500<br>
   V2       -0.500<br>
   O        0.010<br>
<br>
   4 Sym. Ops., with inversion, found ( 2 have fractional translation)<br>
<br>
                  s            frac. trans.<br>
<br>
   isym = 1   identity                   <br>
<br>
 cryst.  s( 1) = (   1     0     0   )<br>
         (   0     1     0   )<br>
         (   0     0     1   )<br>
<br>
 cart.  s( 1) = ( 1.0000000 0.0000000 0.0000000 )<br>
         ( 0.0000000 1.0000000 0.0000000 )<br>
         ( 0.0000000 0.0000000 1.0000000 )<br>
<br>
   isym = 2   180 deg rotation - cart. axis [0,1,0]    <br>
<br>
 cryst.  s( 2) = (  -1     0     0   )  f =( 0.0000000 )<br>
         (   0     1     0   )    ( -0.5000000 )<br>
         (   0     0     -1   )    ( 0.0000000 )<br>
<br>
 cart.  s( 2) = ( -1.0000000 0.0000000 0.0000000 )  f =( 0.0000000 )<br>
         ( 0.0000000 1.0000000 0.0000000 )    ( -0.7227720 )<br>
         ( 0.0000000 0.0000000 -1.0000000 )    ( 0.0000000 )<br>
<br>
   isym = 3   inversion                  <br>
<br>
 cryst.  s( 3) = (  -1     0     0   )<br>
         (   0     -1     0   )<br>
         (   0     0     -1   )<br>
<br>
 cart.  s( 3) = ( -1.0000000 0.0000000 0.0000000 )<br>
         ( 0.0000000 -1.0000000 0.0000000 )<br>
         ( 0.0000000 0.0000000 -1.0000000 )<br>
<br>
   isym = 4   inv. 180 deg rotation - cart. axis [0,1,0]  <br>
<br>
 cryst.  s( 4) = (   1     0     0   )  f =( 0.0000000 )<br>
         (   0     -1     0   )    ( -0.5000000 )<br>
         (   0     0     1   )    ( 0.0000000 )<br>
<br>
 cart.  s( 4) = ( 1.0000000 0.0000000 0.0000000 )  f =( 0.0000000 )<br>
         ( 0.0000000 -1.0000000 0.0000000 )    ( -0.7227720 )<br>
         ( 0.0000000 0.0000000 1.0000000 )    ( 0.0000000 )<br>
<br>
   point group C_2h (2/m) <br>
   there are 4 classes<br>
   the character table:<br>
<br>
    E   C2  i   s_h <br>
A_g  1.00 1.00 1.00 1.00<br>
B_g  1.00 -1.00 1.00 -1.00<br>
A_u  1.00 1.00 -1.00 -1.00<br>
B_u  1.00 -1.00 -1.00 1.00<br>
<br>
   the symmetry operations in each class and the name of the first element:<br>
<br>
   E    1<br>
     identity                        <br>
   C2    2<br>
     180 deg rotation - cart. axis [0,1,0]         <br>
   i    3<br>
     inversion                       <br>
   s_h   4<br>
     inv. 180 deg rotation - cart. axis [0,1,0]       <br>
<br>
  Cartesian axes<br>
<br>
   site n.   atom         positions (alat units)<br>
     1    La   tau(  1) = (  0.0335906  1.0841580  0.0054815 )<br>
     2    La   tau(  2) = (  0.4664094  0.3613860  0.5084550 )<br>
     3    La   tau(  3) = (  0.9664094  0.3613860  1.0004655 )<br>
     4    La   tau(  4) = (  0.5335906  1.0841580  0.4974920 )<br>
     5    V1   tau(  5) = (  0.5000000  0.0000000  0.0000000 )<br>
     6    V1   tau(  6) = (  0.5000000  0.7227720  0.0000000 )<br>
     7    V2   tau(  7) = (  0.0000000  0.7227720  0.5029735 )<br>
     8    V2   tau(  8) = (  0.0000000  0.0000000  0.5029735 )<br>
     9    O   tau(  9) = (  0.4820465  1.0841580  0.9272133 )<br>
    10    O   tau( 10) = (  0.0179535  0.3613860  0.4242398 )<br>
    11    O   tau( 11) = (  0.5179535  0.3613860  0.0787337 )<br>
    12    O   tau( 12) = (  0.9820465  1.0841580  0.5817072 )<br>
    13    O   tau( 13) = (  0.2827147  1.3825508  0.2837872 )<br>
    14    O   tau( 14) = (  0.2172853  0.0629932  0.7867607 )<br>
    15    O   tau( 15) = (  0.7172853  0.6597788  0.7221598 )<br>
    16    O   tau( 16) = (  0.7827147  0.7857652  0.2191863 )<br>
    17    O   tau( 17) = (  0.7172853  0.0629932  0.7221598 )<br>
    18    O   tau( 18) = (  0.7827147  1.3825508  0.2191863 )<br>
    19    O   tau( 19) = (  0.2827147  0.7857652  0.2837872 )<br>
    20    O   tau( 20) = (  0.2172853  0.6597788  0.7867607 )<br>
<br>
  Crystallographic axes<br>
<br>
   site n.   atom         positions (cryst. coord.)<br>
     1    La   tau(  1) = ( 0.0335906 0.7500000 0.0054491 )<br>
     2    La   tau(  2) = ( 0.4664094 0.2500000 0.5054491 )<br>
     3    La   tau(  3) = ( 0.9664094 0.2500000 0.9945509 )<br>
     4    La   tau(  4) = ( 0.5335906 0.7500000 0.4945509 )<br>
     5    V1   tau(  5) = ( 0.5000000 0.0000000 0.0000000 )<br>
     6    V1   tau(  6) = ( 0.5000000 0.5000000 0.0000000 )<br>
     7    V2   tau(  7) = ( 0.0000000 0.5000000 0.5000000 )<br>
     8    V2   tau(  8) = ( 0.0000000 0.0000000 0.5000000 )<br>
     9    O   tau(  9) = ( 0.4820465 0.7500000 0.9217318 )<br>
    10    O   tau( 10) = ( 0.0179535 0.2500000 0.4217318 )<br>
    11    O   tau( 11) = ( 0.5179535 0.2500000 0.0782682 )<br>
    12    O   tau( 12) = ( 0.9820465 0.7500000 0.5782682 )<br>
    13    O   tau( 13) = ( 0.2827147 0.9564225 0.2821094 )<br>
    14    O   tau( 14) = ( 0.2172853 0.0435775 0.7821094 )<br>
    15    O   tau( 15) = ( 0.7172853 0.4564225 0.7178906 )<br>
    16    O   tau( 16) = ( 0.7827147 0.5435775 0.2178906 )<br>
    17    O   tau( 17) = ( 0.7172853 0.0435775 0.7178906 )<br>
    18    O   tau( 18) = ( 0.7827147 0.9564225 0.2178906 )<br>
    19    O   tau( 19) = ( 0.2827147 0.5435775 0.2821094 )<br>
    20    O   tau( 20) = ( 0.2172853 0.4564225 0.7821094 )<br>
<br>
   number of k points=  20 Marzari-Vanderbilt smearing, width (Ry)= 0.0050<br>
            cart. coord. in units 2pi/alat<br>
    k(  1) = (  0.0000000  0.0000000  0.0000000), wk =  0.0208333<br>
    k(  2) = (  0.2500000  0.0000000  0.0000000), wk =  0.0416667<br>
    k(  3) = (  0.5000000  0.0000000  0.0000000), wk =  0.0208333<br>
    k(  4) = (  0.0000000  0.2305937  0.0000000), wk =  0.0416667<br>
    k(  5) = (  0.2500000  0.2305937  0.0000000), wk =  0.0833333<br>
    k(  6) = (  0.5000000  0.2305937  0.0000000), wk =  0.0416667<br>
    k(  7) = (  0.0000000  0.0000000  0.2485220), wk =  0.0416667<br>
    k(  8) = (  0.2500000  0.0000000  0.2485220), wk =  0.0416667<br>
    k(  9) = (  0.5000000  0.0000000  0.2485220), wk =  0.0416667<br>
    k(  10) = (  0.0000000  0.2305937  0.2485220), wk =  0.0833333<br>
    k(  11) = (  0.2500000  0.2305937  0.2485220), wk =  0.0833333<br>
    k(  12) = (  0.5000000  0.2305937  0.2485220), wk =  0.0833333<br>
    k(  13) = (  0.0000000  0.0000000  0.4970441), wk =  0.0208333<br>
    k(  14) = (  0.2500000  0.0000000  0.4970441), wk =  0.0416667<br>
    k(  15) = (  0.5000000  0.0000000  0.4970441), wk =  0.0208333<br>
    k(  16) = (  0.0000000  0.2305937  0.4970441), wk =  0.0416667<br>
    k(  17) = (  0.2500000  0.2305937  0.4970441), wk =  0.0833333<br>
    k(  18) = (  0.5000000  0.2305937  0.4970441), wk =  0.0416667<br>
    k(  19) = ( -0.2500000  0.0000000  0.2485220), wk =  0.0416667<br>
    k(  20) = ( -0.2500000 -0.2305937  0.2485220), wk =  0.0833333<br>
<br>
            cryst. coord.<br>
    k(  1) = (  0.0000000  0.0000000  0.0000000), wk =  0.0208333<br>
    k(  2) = (  0.2500000  0.0000000  0.0000000), wk =  0.0416667<br>
    k(  3) = (  0.5000000  0.0000000  0.0000000), wk =  0.0208333<br>
    k(  4) = (  0.0000000  0.3333333  0.0000000), wk =  0.0416667<br>
    k(  5) = (  0.2500000  0.3333333  0.0000000), wk =  0.0833333<br>
    k(  6) = (  0.5000000  0.3333333  0.0000000), wk =  0.0416667<br>
    k(  7) = (  0.0000000  0.0000000  0.2500000), wk =  0.0416667<br>
    k(  8) = (  0.2500000  0.0000000  0.2500000), wk =  0.0416667<br>
    k(  9) = (  0.5000000  0.0000000  0.2500000), wk =  0.0416667<br>
    k(  10) = (  0.0000000  0.3333333  0.2500000), wk =  0.0833333<br>
    k(  11) = (  0.2500000  0.3333333  0.2500000), wk =  0.0833333<br>
    k(  12) = (  0.5000000  0.3333333  0.2500000), wk =  0.0833333<br>
    k(  13) = (  0.0000000  0.0000000  0.5000000), wk =  0.0208333<br>
    k(  14) = (  0.2500000  0.0000000  0.5000000), wk =  0.0416667<br>
    k(  15) = (  0.5000000  0.0000000  0.5000000), wk =  0.0208333<br>
    k(  16) = (  0.0000000  0.3333333  0.5000000), wk =  0.0416667<br>
    k(  17) = (  0.2500000  0.3333333  0.5000000), wk =  0.0833333<br>
    k(  18) = (  0.5000000  0.3333333  0.5000000), wk =  0.0416667<br>
    k(  19) = ( -0.2500000  0.0000000  0.2500000), wk =  0.0416667<br>
    k(  20) = ( -0.2500000 -0.3333333  0.2500000), wk =  0.0833333<br>
<br>
   Dense grid:  562059 G-vectors   FFT dimensions: ( 96, 144, 96)<br>
<br>
   Smooth grid:  198631 G-vectors   FFT dimensions: ( 64, 96, 72)<br>
<br>
   Dynamical RAM for         wfc:    2.13 MB<br>
   Dynamical RAM for   wfc (w. buffer):   23.44 MB<br>
   Dynamical RAM for       U proj.:    1.14 MB<br>
   Dynamical RAM for U proj. (w. buff.):   12.50 MB<br>
   Dynamical RAM for      str. fact:    2.14 MB<br>
   Dynamical RAM for      local pot:    0.00 MB<br>
   Dynamical RAM for     nlocal pot:    7.01 MB<br>
   Dynamical RAM for        qrad:   20.66 MB<br>
   Dynamical RAM for     rho,v,vnew:    7.01 MB<br>
   Dynamical RAM for        rhoin:    2.34 MB<br>
   Dynamical RAM for      rho*nmix:   17.15 MB<br>
   Dynamical RAM for      G-vectors:    2.10 MB<br>
   Dynamical RAM for     h,s,v(r/c):    1.48 MB<br>
   Dynamical RAM for     <psi|beta>:    0.41 MB<br>
   Dynamical RAM for         psi:    4.26 MB<br>
   Dynamical RAM for        hpsi:    4.26 MB<br>
   Dynamical RAM for        spsi:    4.26 MB<br>
   Dynamical RAM for   wfcinit/wfcrot:   11.30 MB<br>
   Dynamical RAM for      addusdens:   76.92 MB<br>
   Estimated static dynamical RAM per process >   83.70 MB<br>
   Estimated max dynamical RAM per process >   177.77 MB<br>
   Estimated total dynamical RAM >   10.31 GB<br>
<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
   Error in routine ylmr2 (15):<br>
   l too large, or wrong number of Ylm required<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
   stopping ...<br>
<br>
...and so on for the other parallel jobs...<br>
<br>
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. <br>
<br>
Thank you and best regards,<br>
Simon Rombauer<br>
Experimentalphysik IV<br>
University Augsburg<br>
Germany<br>
<br>
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</blockquote></div>