Closed Angmar1989 closed 3 years ago
sphuber
commented
3 years ago Can you please attach the input and output file from the calculation that failed, e.g. run:
verdi calcjob inputcat 479 > aiida.in
verdi calcjob inputcat 479 _aiidasubmit.sh > aiida.sub
verdi calcjob outputcat 479 > aiida.outand attach the three generated files here in this issue.
Also, what verion verdi --version are you running ?
Angmar1989
commented
3 years ago Can you please attach the input and output file from the calculation that failed, e.g. run:
verdi calcjob inputcat 479 > aiida.in verdi calcjob inputcat 479 _aiidasubmit.sh > aiida.sub verdi calcjob outputcat 479 > aiida.outand attach the three generated files here in this issue.
Also, what verion
verdi --versionare you running ?
aiida.in &CONTROL calculation = 'vc-relax' etot_conv_thr = 2.0000000000d-05 forc_conv_thr = 1.0000000000d-04 max_seconds = 4.1040000000d+04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' restart_mode = 'from_scratch' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 1.0000000000d-02 ecutrho = 1.7639676456d+01 ecutwfc = 2.2049595571d+00 ibrav = 0 nat = 2 nosym = .false. ntyp = 1 occupations = 'smearing' smearing = 'cold' / &ELECTRONS conv_thr = 4.0000000000d-10 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / &IONS / &CELL cell_dofree = 'all' press_conv_thr = 5.0000000000d-01 / ATOMIC_SPECIES Si 28.085 Si.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom Si 5.8004619750 3.3488982827 2.3680286852 Si 3.8669746500 2.2325988551 1.5786857901 K_POINTS automatic 14 14 14 0 0 0
Angmar1989
commented
3 years ago Can you please attach the input and output file from the calculation that failed, e.g. run:
verdi calcjob inputcat 479 > aiida.in verdi calcjob inputcat 479 _aiidasubmit.sh > aiida.sub verdi calcjob outputcat 479 > aiida.outand attach the three generated files here in this issue.
Also, what verion
verdi --versionare you running ?
aiida.sub
ulimit -s unlimited
'mpirun' '-np' '2' '/usr/local/bin/pw.x' '-in' 'aiida.in' > 'aiida.out'
Angmar1989
commented
3 years ago Can you please attach the input and output file from the calculation that failed, e.g. run:
verdi calcjob inputcat 479 > aiida.in verdi calcjob inputcat 479 _aiidasubmit.sh > aiida.sub verdi calcjob outputcat 479 > aiida.outand attach the three generated files here in this issue.
Also, what verion
verdi --versionare you running ?
aiida.out
Program PWSCF v.6.5 starts on 9Apr2021 at 15:14:27
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 2
Reading input from aiida.in
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) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 30 15 9 165 56 29
Max 31 16 10 166 57 30
Sum 61 31 19 331 113 59
bravais-lattice index = 0
lattice parameter (alat) = 7.3075 a.u.
unit-cell volume = 275.9279 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 2.2050 Ry
charge density cutoff = 17.6397 Ry
convergence threshold = 4.0E-10
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 7.307523 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Si read from file:
./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.1
Using radial grid of 1141 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Si 4.00 28.08500 Si( 1.00)
12 Sym. Ops., with inversion, found ( 6 have fractional translation)
s frac. trans.
isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.2500000 ) ( 1 -1 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 )
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2041241 )
isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.2500000 ) ( -1 0 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2041241 )
isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.5000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2041241 )
isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.2500000 ) ( 0 -1 0 ) ( -0.2500000 ) ( 0 0 -1 ) ( -0.2500000 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2041241 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( -0.2500000 ) ( 1 0 0 ) ( -0.2500000 ) ( 1 0 -1 ) ( -0.2500000 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2041241 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.2500000 ) ( -1 1 0 ) ( -0.2500000 ) ( 0 1 -1 ) ( -0.2500000 )
cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.2041241 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 1.5000000 0.8660254 0.6123724 )
2 Si tau( 2) = ( 1.0000000 0.5773503 0.4082483 )Crystallographic axes
site n. atom positions (cryst. coord.)
1 Si tau( 1) = ( 0.7500000 0.7500000 0.7500000 )
2 Si tau( 2) = ( 0.5000000 0.5000000 0.5000000 )
number of k points= 288 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007289
k( 2) = ( 0.0000000 0.0000000 0.0874818), wk = 0.0014577
k( 3) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0014577
k( 4) = ( 0.0000000 0.0000000 0.2624453), wk = 0.0014577
k( 5) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0014577
k( 6) = ( 0.0000000 0.0000000 0.4374089), wk = 0.0014577
k( 7) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0014577
k( 8) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0007289
k( 9) = ( 0.0000000 0.0824786 -0.0291606), wk = 0.0043732
k( 10) = ( 0.0000000 0.0824786 0.0583212), wk = 0.0043732
k( 11) = ( 0.0000000 0.0824786 0.1458030), wk = 0.0043732
k( 12) = ( 0.0000000 0.0824786 0.2332847), wk = 0.0043732
k( 13) = ( 0.0000000 0.0824786 0.3207665), wk = 0.0043732
k( 14) = ( 0.0000000 0.0824786 0.4082483), wk = 0.0043732
k( 15) = ( 0.0000000 0.0824786 0.4957301), wk = 0.0043732
k( 16) = ( 0.0000000 0.0824786 -0.6415330), wk = 0.0043732
k( 17) = ( 0.0000000 0.0824786 -0.5540513), wk = 0.0043732
k( 18) = ( 0.0000000 0.0824786 -0.4665695), wk = 0.0043732
k( 19) = ( 0.0000000 0.0824786 -0.3790877), wk = 0.0043732
k( 20) = ( 0.0000000 0.0824786 -0.2916059), wk = 0.0043732
k( 21) = ( 0.0000000 0.0824786 -0.2041241), wk = 0.0043732
k( 22) = ( 0.0000000 0.0824786 -0.1166424), wk = 0.0043732
k( 23) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0043732
k( 24) = ( 0.0000000 0.1649572 0.0291606), wk = 0.0043732
k( 25) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0043732
k( 26) = ( 0.0000000 0.1649572 0.2041241), wk = 0.0043732
k( 27) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0043732
k( 28) = ( 0.0000000 0.1649572 0.3790877), wk = 0.0043732
k( 29) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0043732
k( 30) = ( 0.0000000 0.1649572 -0.6706936), wk = 0.0043732
k( 31) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0043732
k( 32) = ( 0.0000000 0.1649572 -0.4957301), wk = 0.0043732
k( 33) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0043732
k( 34) = ( 0.0000000 0.1649572 -0.3207665), wk = 0.0043732
k( 35) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0043732
k( 36) = ( 0.0000000 0.1649572 -0.1458030), wk = 0.0043732
k( 37) = ( 0.0000000 0.2474358 -0.0874818), wk = 0.0043732
k( 38) = ( 0.0000000 0.2474358 -0.0000000), wk = 0.0043732
k( 39) = ( 0.0000000 0.2474358 0.0874818), wk = 0.0043732
k( 40) = ( 0.0000000 0.2474358 0.1749636), wk = 0.0043732
k( 41) = ( 0.0000000 0.2474358 0.2624453), wk = 0.0043732
k( 42) = ( 0.0000000 0.2474358 0.3499271), wk = 0.0043732
k( 43) = ( 0.0000000 0.2474358 0.4374089), wk = 0.0043732
k( 44) = ( 0.0000000 0.2474358 -0.6998542), wk = 0.0043732
k( 45) = ( 0.0000000 0.2474358 -0.6123724), wk = 0.0043732
k( 46) = ( 0.0000000 0.2474358 -0.5248907), wk = 0.0043732
k( 47) = ( 0.0000000 0.2474358 -0.4374089), wk = 0.0043732
k( 48) = ( 0.0000000 0.2474358 -0.3499271), wk = 0.0043732
k( 49) = ( 0.0000000 0.2474358 -0.2624453), wk = 0.0043732
k( 50) = ( 0.0000000 0.2474358 -0.1749636), wk = 0.0043732
k( 51) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0043732
k( 52) = ( 0.0000000 0.3299144 -0.0291606), wk = 0.0043732
k( 53) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0043732
k( 54) = ( 0.0000000 0.3299144 0.1458030), wk = 0.0043732
k( 55) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0043732
k( 56) = ( 0.0000000 0.3299144 0.3207665), wk = 0.0043732
k( 57) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0043732
k( 58) = ( 0.0000000 0.3299144 -0.7290148), wk = 0.0043732
k( 59) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0043732
k( 60) = ( 0.0000000 0.3299144 -0.5540513), wk = 0.0043732
k( 61) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0043732
k( 62) = ( 0.0000000 0.3299144 -0.3790877), wk = 0.0043732
k( 63) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0043732
k( 64) = ( 0.0000000 0.3299144 -0.2041241), wk = 0.0043732
k( 65) = ( 0.0000000 0.4123930 -0.1458030), wk = 0.0043732
k( 66) = ( 0.0000000 0.4123930 -0.0583212), wk = 0.0043732
k( 67) = ( 0.0000000 0.4123930 0.0291606), wk = 0.0043732
k( 68) = ( 0.0000000 0.4123930 0.1166424), wk = 0.0043732
k( 69) = ( 0.0000000 0.4123930 0.2041241), wk = 0.0043732
k( 70) = ( 0.0000000 0.4123930 0.2916059), wk = 0.0043732
k( 71) = ( 0.0000000 0.4123930 0.3790877), wk = 0.0043732
k( 72) = ( 0.0000000 0.4123930 -0.7581754), wk = 0.0043732
k( 73) = ( 0.0000000 0.4123930 -0.6706936), wk = 0.0043732
k( 74) = ( 0.0000000 0.4123930 -0.5832118), wk = 0.0043732
k( 75) = ( 0.0000000 0.4123930 -0.4957301), wk = 0.0043732
k( 76) = ( 0.0000000 0.4123930 -0.4082483), wk = 0.0043732
k( 77) = ( 0.0000000 0.4123930 -0.3207665), wk = 0.0043732
k( 78) = ( 0.0000000 0.4123930 -0.2332847), wk = 0.0043732
k( 79) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0043732
k( 80) = ( 0.0000000 0.4948717 -0.0874818), wk = 0.0043732
k( 81) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0043732
k( 82) = ( 0.0000000 0.4948717 0.0874818), wk = 0.0043732
k( 83) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0043732
k( 84) = ( 0.0000000 0.4948717 0.2624453), wk = 0.0043732
k( 85) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0043732
k( 86) = ( 0.0000000 0.4948717 -0.7873360), wk = 0.0043732
k( 87) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0043732
k( 88) = ( 0.0000000 0.4948717 -0.6123724), wk = 0.0043732
k( 89) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0043732
k( 90) = ( 0.0000000 0.4948717 -0.4374089), wk = 0.0043732
k( 91) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0043732
k( 92) = ( 0.0000000 0.4948717 -0.2624453), wk = 0.0043732
k( 93) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0021866
k( 94) = ( 0.0000000 -0.5773503 0.2916059), wk = 0.0043732
k( 95) = ( 0.0000000 -0.5773503 0.3790877), wk = 0.0043732
k( 96) = ( 0.0000000 -0.5773503 0.4665695), wk = 0.0043732
k( 97) = ( 0.0000000 -0.5773503 0.5540513), wk = 0.0043732
k( 98) = ( 0.0000000 -0.5773503 0.6415330), wk = 0.0043732
k( 99) = ( 0.0000000 -0.5773503 0.7290148), wk = 0.0043732
k( 100) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0021866
k( 101) = ( 0.0714286 0.1237179 -0.0874818), wk = 0.0087464
k( 102) = ( 0.0714286 0.1237179 -0.0000000), wk = 0.0043732
k( 103) = ( 0.0714286 0.1237179 0.1749636), wk = 0.0087464
k( 104) = ( 0.0714286 0.1237179 0.2624453), wk = 0.0087464
k( 105) = ( 0.0714286 0.1237179 0.3499271), wk = 0.0087464
k( 106) = ( 0.0714286 0.1237179 0.4374089), wk = 0.0087464
k( 107) = ( 0.0714286 0.1237179 -0.6998542), wk = 0.0087464
k( 108) = ( 0.0714286 0.1237179 -0.6123724), wk = 0.0043732
k( 109) = ( 0.0714286 0.2061965 -0.1166424), wk = 0.0087464
k( 110) = ( 0.0714286 0.2061965 -0.0291606), wk = 0.0087464
k( 111) = ( 0.0714286 0.2061965 0.0583212), wk = 0.0087464
k( 112) = ( 0.0714286 0.2061965 0.1458030), wk = 0.0087464
k( 113) = ( 0.0714286 0.2061965 0.2332847), wk = 0.0087464
k( 114) = ( 0.0714286 0.2061965 0.3207665), wk = 0.0087464
k( 115) = ( 0.0714286 0.2061965 0.4082483), wk = 0.0087464
k( 116) = ( 0.0714286 0.2061965 -0.7290148), wk = 0.0087464
k( 117) = ( 0.0714286 0.2061965 -0.6415330), wk = 0.0087464
k( 118) = ( 0.0714286 0.2061965 -0.5540513), wk = 0.0087464
k( 119) = ( 0.0714286 0.2061965 -0.4665695), wk = 0.0087464
k( 120) = ( 0.0714286 0.2061965 -0.3790877), wk = 0.0087464
k( 121) = ( 0.0714286 0.2061965 -0.2916059), wk = 0.0087464
k( 122) = ( 0.0714286 0.2061965 -0.2041241), wk = 0.0087464
k( 123) = ( 0.0714286 0.2886751 -0.1458030), wk = 0.0087464
k( 124) = ( 0.0714286 0.2886751 -0.0583212), wk = 0.0087464
k( 125) = ( 0.0714286 0.2886751 0.0291606), wk = 0.0087464
k( 126) = ( 0.0714286 0.2886751 0.1166424), wk = 0.0087464
k( 127) = ( 0.0714286 0.2886751 0.2041241), wk = 0.0087464
k( 128) = ( 0.0714286 0.2886751 0.2916059), wk = 0.0087464
k( 129) = ( 0.0714286 0.2886751 0.3790877), wk = 0.0087464
k( 130) = ( 0.0714286 0.2886751 -0.7581754), wk = 0.0087464
k( 131) = ( 0.0714286 0.2886751 -0.6706936), wk = 0.0087464
k( 132) = ( 0.0714286 0.2886751 -0.5832118), wk = 0.0087464
k( 133) = ( 0.0714286 0.2886751 -0.4957301), wk = 0.0087464
k( 134) = ( 0.0714286 0.2886751 -0.4082483), wk = 0.0087464
k( 135) = ( 0.0714286 0.2886751 -0.3207665), wk = 0.0087464
k( 136) = ( 0.0714286 0.2886751 -0.2332847), wk = 0.0087464
k( 137) = ( 0.0714286 0.3711537 -0.1749636), wk = 0.0087464
k( 138) = ( 0.0714286 0.3711537 -0.0874818), wk = 0.0087464
k( 139) = ( 0.0714286 0.3711537 -0.0000000), wk = 0.0087464
k( 140) = ( 0.0714286 0.3711537 0.0874818), wk = 0.0087464
k( 141) = ( 0.0714286 0.3711537 0.1749636), wk = 0.0087464
k( 142) = ( 0.0714286 0.3711537 0.2624453), wk = 0.0087464
k( 143) = ( 0.0714286 0.3711537 0.3499271), wk = 0.0087464
k( 144) = ( 0.0714286 0.3711537 -0.7873360), wk = 0.0087464
k( 145) = ( 0.0714286 0.3711537 -0.6998542), wk = 0.0087464
k( 146) = ( 0.0714286 0.3711537 -0.6123724), wk = 0.0087464
k( 147) = ( 0.0714286 0.3711537 -0.5248907), wk = 0.0087464
k( 148) = ( 0.0714286 0.3711537 -0.4374089), wk = 0.0087464
k( 149) = ( 0.0714286 0.3711537 -0.3499271), wk = 0.0087464
k( 150) = ( 0.0714286 0.3711537 -0.2624453), wk = 0.0087464
k( 151) = ( 0.0714286 0.4536324 -0.2041241), wk = 0.0087464
k( 152) = ( 0.0714286 0.4536324 -0.1166424), wk = 0.0087464
k( 153) = ( 0.0714286 0.4536324 -0.0291606), wk = 0.0087464
k( 154) = ( 0.0714286 0.4536324 0.0583212), wk = 0.0087464
k( 155) = ( 0.0714286 0.4536324 0.1458030), wk = 0.0087464
k( 156) = ( 0.0714286 0.4536324 0.2332847), wk = 0.0087464
k( 157) = ( 0.0714286 0.4536324 0.3207665), wk = 0.0087464
k( 158) = ( 0.0714286 0.4536324 -0.8164966), wk = 0.0087464
k( 159) = ( 0.0714286 0.4536324 -0.7290148), wk = 0.0087464
k( 160) = ( 0.0714286 0.4536324 -0.6415330), wk = 0.0087464
k( 161) = ( 0.0714286 0.4536324 -0.5540513), wk = 0.0087464
k( 162) = ( 0.0714286 0.4536324 -0.4665695), wk = 0.0087464
k( 163) = ( 0.0714286 0.4536324 -0.3790877), wk = 0.0087464
k( 164) = ( 0.0714286 0.4536324 -0.2916059), wk = 0.0087464
k( 165) = ( 0.0714286 -0.6185896 0.1749636), wk = 0.0087464
k( 166) = ( 0.0714286 -0.6185896 0.2624453), wk = 0.0087464
k( 167) = ( 0.0714286 -0.6185896 0.3499271), wk = 0.0087464
k( 168) = ( 0.0714286 -0.6185896 0.4374089), wk = 0.0087464
k( 169) = ( 0.0714286 -0.6185896 0.5248907), wk = 0.0087464
k( 170) = ( 0.0714286 -0.6185896 0.6123724), wk = 0.0087464
k( 171) = ( 0.0714286 -0.6185896 0.6998542), wk = 0.0087464
k( 172) = ( 0.0714286 -0.6185896 -0.4374089), wk = 0.0087464
k( 173) = ( 0.0714286 -0.6185896 -0.3499271), wk = 0.0087464
k( 174) = ( 0.0714286 -0.6185896 -0.2624453), wk = 0.0087464
k( 175) = ( 0.0714286 -0.6185896 -0.1749636), wk = 0.0087464
k( 176) = ( 0.0714286 -0.6185896 -0.0874818), wk = 0.0087464
k( 177) = ( 0.0714286 -0.6185896 0.0000000), wk = 0.0087464
k( 178) = ( 0.0714286 -0.6185896 0.0874818), wk = 0.0087464
k( 179) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0087464
k( 180) = ( 0.1428571 0.2474358 -0.0874818), wk = 0.0087464
k( 181) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0043732
k( 182) = ( 0.1428571 0.2474358 0.2624453), wk = 0.0087464
k( 183) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0087464
k( 184) = ( 0.1428571 0.2474358 -0.7873360), wk = 0.0087464
k( 185) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0087464
k( 186) = ( 0.1428571 0.2474358 -0.6123724), wk = 0.0043732
k( 187) = ( 0.1428571 0.3299144 -0.2041241), wk = 0.0087464
k( 188) = ( 0.1428571 0.3299144 -0.1166424), wk = 0.0087464
k( 189) = ( 0.1428571 0.3299144 -0.0291606), wk = 0.0087464
k( 190) = ( 0.1428571 0.3299144 0.0583212), wk = 0.0087464
k( 191) = ( 0.1428571 0.3299144 0.1458030), wk = 0.0087464
k( 192) = ( 0.1428571 0.3299144 0.2332847), wk = 0.0087464
k( 193) = ( 0.1428571 0.3299144 0.3207665), wk = 0.0087464
k( 194) = ( 0.1428571 0.3299144 -0.8164966), wk = 0.0087464
k( 195) = ( 0.1428571 0.3299144 -0.7290148), wk = 0.0087464
k( 196) = ( 0.1428571 0.3299144 -0.6415330), wk = 0.0087464
k( 197) = ( 0.1428571 0.3299144 -0.5540513), wk = 0.0087464
k( 198) = ( 0.1428571 0.3299144 -0.4665695), wk = 0.0087464
k( 199) = ( 0.1428571 0.3299144 -0.3790877), wk = 0.0087464
k( 200) = ( 0.1428571 0.3299144 -0.2916059), wk = 0.0087464
k( 201) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0087464
k( 202) = ( 0.1428571 0.4123930 -0.1458030), wk = 0.0087464
k( 203) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0087464
k( 204) = ( 0.1428571 0.4123930 0.0291606), wk = 0.0087464
k( 205) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0087464
k( 206) = ( 0.1428571 0.4123930 0.2041241), wk = 0.0087464
k( 207) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0087464
k( 208) = ( 0.1428571 0.4123930 -0.8456572), wk = 0.0087464
k( 209) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0087464
k( 210) = ( 0.1428571 0.4123930 -0.6706936), wk = 0.0087464
k( 211) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0087464
k( 212) = ( 0.1428571 0.4123930 -0.4957301), wk = 0.0087464
k( 213) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0087464
k( 214) = ( 0.1428571 0.4123930 -0.3207665), wk = 0.0087464
k( 215) = ( 0.1428571 -0.6598289 0.1458030), wk = 0.0087464
k( 216) = ( 0.1428571 -0.6598289 0.2332847), wk = 0.0087464
k( 217) = ( 0.1428571 -0.6598289 0.3207665), wk = 0.0087464
k( 218) = ( 0.1428571 -0.6598289 0.4082483), wk = 0.0087464
k( 219) = ( 0.1428571 -0.6598289 0.4957301), wk = 0.0087464
k( 220) = ( 0.1428571 -0.6598289 0.5832118), wk = 0.0087464
k( 221) = ( 0.1428571 -0.6598289 0.6706936), wk = 0.0087464
k( 222) = ( 0.1428571 -0.6598289 -0.4665695), wk = 0.0087464
k( 223) = ( 0.1428571 -0.6598289 -0.3790877), wk = 0.0087464
k( 224) = ( 0.1428571 -0.6598289 -0.2916059), wk = 0.0087464
k( 225) = ( 0.1428571 -0.6598289 -0.2041241), wk = 0.0087464
k( 226) = ( 0.1428571 -0.6598289 -0.1166424), wk = 0.0087464
k( 227) = ( 0.1428571 -0.6598289 -0.0291606), wk = 0.0087464
k( 228) = ( 0.1428571 -0.6598289 0.0583212), wk = 0.0087464
k( 229) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0087464
k( 230) = ( 0.1428571 -0.5773503 0.2041241), wk = 0.0043732
k( 231) = ( 0.1428571 -0.5773503 0.3790877), wk = 0.0087464
k( 232) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0087464
k( 233) = ( 0.1428571 -0.5773503 0.5540513), wk = 0.0087464
k( 234) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0087464
k( 235) = ( 0.1428571 -0.5773503 -0.4957301), wk = 0.0087464
k( 236) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0043732
k( 237) = ( 0.2142857 0.3711537 -0.2624453), wk = 0.0087464
k( 238) = ( 0.2142857 0.3711537 -0.1749636), wk = 0.0087464
k( 239) = ( 0.2142857 0.3711537 -0.0874818), wk = 0.0087464
k( 240) = ( 0.2142857 0.3711537 -0.0000000), wk = 0.0043732
k( 241) = ( 0.2142857 0.3711537 -0.8748178), wk = 0.0087464
k( 242) = ( 0.2142857 0.3711537 -0.7873360), wk = 0.0087464
k( 243) = ( 0.2142857 0.3711537 -0.6998542), wk = 0.0087464
k( 244) = ( 0.2142857 0.3711537 -0.6123724), wk = 0.0043732
k( 245) = ( 0.2142857 -0.7010682 0.1166424), wk = 0.0087464
k( 246) = ( 0.2142857 -0.7010682 0.2041241), wk = 0.0087464
k( 247) = ( 0.2142857 -0.7010682 0.2916059), wk = 0.0087464
k( 248) = ( 0.2142857 -0.7010682 0.3790877), wk = 0.0087464
k( 249) = ( 0.2142857 -0.7010682 0.4665695), wk = 0.0087464
k( 250) = ( 0.2142857 -0.7010682 0.5540513), wk = 0.0087464
k( 251) = ( 0.2142857 -0.7010682 0.6415330), wk = 0.0087464
k( 252) = ( 0.2142857 -0.7010682 -0.4957301), wk = 0.0087464
k( 253) = ( 0.2142857 -0.7010682 -0.4082483), wk = 0.0087464
k( 254) = ( 0.2142857 -0.7010682 -0.3207665), wk = 0.0087464
k( 255) = ( 0.2142857 -0.7010682 -0.2332847), wk = 0.0087464
k( 256) = ( 0.2142857 -0.7010682 -0.1458030), wk = 0.0087464
k( 257) = ( 0.2142857 -0.7010682 -0.0583212), wk = 0.0087464
k( 258) = ( 0.2142857 -0.7010682 0.0291606), wk = 0.0087464
k( 259) = ( 0.2142857 -0.6185896 0.0874818), wk = 0.0087464
k( 260) = ( 0.2142857 -0.6185896 0.1749636), wk = 0.0087464
k( 261) = ( 0.2142857 -0.6185896 0.2624453), wk = 0.0087464
k( 262) = ( 0.2142857 -0.6185896 0.3499271), wk = 0.0087464
k( 263) = ( 0.2142857 -0.6185896 0.4374089), wk = 0.0087464
k( 264) = ( 0.2142857 -0.6185896 0.5248907), wk = 0.0087464
k( 265) = ( 0.2142857 -0.6185896 0.6123724), wk = 0.0087464
k( 266) = ( 0.2142857 -0.6185896 -0.5248907), wk = 0.0087464
k( 267) = ( 0.2142857 -0.6185896 -0.4374089), wk = 0.0087464
k( 268) = ( 0.2142857 -0.6185896 -0.3499271), wk = 0.0087464
k( 269) = ( 0.2142857 -0.6185896 -0.2624453), wk = 0.0087464
k( 270) = ( 0.2142857 -0.6185896 -0.1749636), wk = 0.0087464
k( 271) = ( 0.2142857 -0.6185896 -0.0874818), wk = 0.0087464
k( 272) = ( 0.2142857 -0.6185896 0.0000000), wk = 0.0087464
k( 273) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0087464
k( 274) = ( 0.2857143 -0.6598289 0.1458030), wk = 0.0087464
k( 275) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0087464
k( 276) = ( 0.2857143 -0.6598289 0.3207665), wk = 0.0087464
k( 277) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0043732
k( 278) = ( 0.2857143 -0.6598289 -0.3790877), wk = 0.0087464
k( 279) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0087464
k( 280) = ( 0.2857143 -0.6598289 -0.2041241), wk = 0.0043732
k( 281) = ( 0.2857143 -0.5773503 0.0291606), wk = 0.0087464
k( 282) = ( 0.2857143 -0.5773503 0.1166424), wk = 0.0087464
k( 283) = ( 0.2857143 -0.5773503 0.2041241), wk = 0.0043732
k( 284) = ( 0.2857143 -0.5773503 0.4665695), wk = 0.0087464
k( 285) = ( 0.2857143 -0.5773503 0.5540513), wk = 0.0087464
k( 286) = ( 0.2857143 -0.5773503 -0.5832118), wk = 0.0087464
k( 287) = ( 0.2857143 -0.5773503 -0.4957301), wk = 0.0087464
k( 288) = ( 0.2857143 -0.5773503 -0.4082483), wk = 0.0043732
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007289
k( 2) = ( 0.0000000 0.0000000 0.0714286), wk = 0.0014577
k( 3) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0014577
k( 4) = ( 0.0000000 0.0000000 0.2142857), wk = 0.0014577
k( 5) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0014577
k( 6) = ( 0.0000000 0.0000000 0.3571429), wk = 0.0014577
k( 7) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0014577
k( 8) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0007289
k( 9) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0043732
k( 10) = ( 0.0000000 0.0714286 0.0714286), wk = 0.0043732
k( 11) = ( 0.0000000 0.0714286 0.1428571), wk = 0.0043732
k( 12) = ( 0.0000000 0.0714286 0.2142857), wk = 0.0043732
k( 13) = ( 0.0000000 0.0714286 0.2857143), wk = 0.0043732
k( 14) = ( 0.0000000 0.0714286 0.3571429), wk = 0.0043732
k( 15) = ( 0.0000000 0.0714286 0.4285714), wk = 0.0043732
k( 16) = ( 0.0000000 0.0714286 -0.5000000), wk = 0.0043732
k( 17) = ( 0.0000000 0.0714286 -0.4285714), wk = 0.0043732
k( 18) = ( 0.0000000 0.0714286 -0.3571429), wk = 0.0043732
k( 19) = ( 0.0000000 0.0714286 -0.2857143), wk = 0.0043732
k( 20) = ( 0.0000000 0.0714286 -0.2142857), wk = 0.0043732
k( 21) = ( 0.0000000 0.0714286 -0.1428571), wk = 0.0043732
k( 22) = ( 0.0000000 0.0714286 -0.0714286), wk = 0.0043732
k( 23) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0043732
k( 24) = ( 0.0000000 0.1428571 0.0714286), wk = 0.0043732
k( 25) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0043732
k( 26) = ( 0.0000000 0.1428571 0.2142857), wk = 0.0043732
k( 27) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0043732
k( 28) = ( 0.0000000 0.1428571 0.3571429), wk = 0.0043732
k( 29) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0043732
k( 30) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0043732
k( 31) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0043732
k( 32) = ( 0.0000000 0.1428571 -0.3571429), wk = 0.0043732
k( 33) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0043732
k( 34) = ( 0.0000000 0.1428571 -0.2142857), wk = 0.0043732
k( 35) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0043732
k( 36) = ( 0.0000000 0.1428571 -0.0714286), wk = 0.0043732
k( 37) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0043732
k( 38) = ( 0.0000000 0.2142857 0.0714286), wk = 0.0043732
k( 39) = ( 0.0000000 0.2142857 0.1428571), wk = 0.0043732
k( 40) = ( 0.0000000 0.2142857 0.2142857), wk = 0.0043732
k( 41) = ( 0.0000000 0.2142857 0.2857143), wk = 0.0043732
k( 42) = ( 0.0000000 0.2142857 0.3571429), wk = 0.0043732
k( 43) = ( 0.0000000 0.2142857 0.4285714), wk = 0.0043732
k( 44) = ( 0.0000000 0.2142857 -0.5000000), wk = 0.0043732
k( 45) = ( 0.0000000 0.2142857 -0.4285714), wk = 0.0043732
k( 46) = ( 0.0000000 0.2142857 -0.3571429), wk = 0.0043732
k( 47) = ( 0.0000000 0.2142857 -0.2857143), wk = 0.0043732
k( 48) = ( 0.0000000 0.2142857 -0.2142857), wk = 0.0043732
k( 49) = ( 0.0000000 0.2142857 -0.1428571), wk = 0.0043732
k( 50) = ( 0.0000000 0.2142857 -0.0714286), wk = 0.0043732
k( 51) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0043732
k( 52) = ( 0.0000000 0.2857143 0.0714286), wk = 0.0043732
k( 53) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0043732
k( 54) = ( 0.0000000 0.2857143 0.2142857), wk = 0.0043732
k( 55) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0043732
k( 56) = ( 0.0000000 0.2857143 0.3571429), wk = 0.0043732
k( 57) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0043732
k( 58) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0043732
k( 59) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0043732
k( 60) = ( 0.0000000 0.2857143 -0.3571429), wk = 0.0043732
k( 61) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0043732
k( 62) = ( 0.0000000 0.2857143 -0.2142857), wk = 0.0043732
k( 63) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0043732
k( 64) = ( 0.0000000 0.2857143 -0.0714286), wk = 0.0043732
k( 65) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0043732
k( 66) = ( 0.0000000 0.3571429 0.0714286), wk = 0.0043732
k( 67) = ( 0.0000000 0.3571429 0.1428571), wk = 0.0043732
k( 68) = ( 0.0000000 0.3571429 0.2142857), wk = 0.0043732
k( 69) = ( 0.0000000 0.3571429 0.2857143), wk = 0.0043732
k( 70) = ( 0.0000000 0.3571429 0.3571429), wk = 0.0043732
k( 71) = ( 0.0000000 0.3571429 0.4285714), wk = 0.0043732
k( 72) = ( 0.0000000 0.3571429 -0.5000000), wk = 0.0043732
k( 73) = ( 0.0000000 0.3571429 -0.4285714), wk = 0.0043732
k( 74) = ( 0.0000000 0.3571429 -0.3571429), wk = 0.0043732
k( 75) = ( 0.0000000 0.3571429 -0.2857143), wk = 0.0043732
k( 76) = ( 0.0000000 0.3571429 -0.2142857), wk = 0.0043732
k( 77) = ( 0.0000000 0.3571429 -0.1428571), wk = 0.0043732
k( 78) = ( 0.0000000 0.3571429 -0.0714286), wk = 0.0043732
k( 79) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0043732
k( 80) = ( 0.0000000 0.4285714 0.0714286), wk = 0.0043732
k( 81) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0043732
k( 82) = ( 0.0000000 0.4285714 0.2142857), wk = 0.0043732
k( 83) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0043732
k( 84) = ( 0.0000000 0.4285714 0.3571429), wk = 0.0043732
k( 85) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0043732
k( 86) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0043732
k( 87) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0043732
k( 88) = ( 0.0000000 0.4285714 -0.3571429), wk = 0.0043732
k( 89) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0043732
k( 90) = ( 0.0000000 0.4285714 -0.2142857), wk = 0.0043732
k( 91) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0043732
k( 92) = ( 0.0000000 0.4285714 -0.0714286), wk = 0.0043732
k( 93) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0021866
k( 94) = ( 0.0000000 -0.5000000 0.0714286), wk = 0.0043732
k( 95) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0043732
k( 96) = ( 0.0000000 -0.5000000 0.2142857), wk = 0.0043732
k( 97) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0043732
k( 98) = ( 0.0000000 -0.5000000 0.3571429), wk = 0.0043732
k( 99) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0043732
k( 100) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0021866
k( 101) = ( 0.0714286 0.1428571 0.0000000), wk = 0.0087464
k( 102) = ( 0.0714286 0.1428571 0.0714286), wk = 0.0043732
k( 103) = ( 0.0714286 0.1428571 0.2142857), wk = 0.0087464
k( 104) = ( 0.0714286 0.1428571 0.2857143), wk = 0.0087464
k( 105) = ( 0.0714286 0.1428571 0.3571429), wk = 0.0087464
k( 106) = ( 0.0714286 0.1428571 0.4285714), wk = 0.0087464
k( 107) = ( 0.0714286 0.1428571 -0.5000000), wk = 0.0087464
k( 108) = ( 0.0714286 0.1428571 -0.4285714), wk = 0.0043732
k( 109) = ( 0.0714286 0.2142857 0.0000000), wk = 0.0087464
k( 110) = ( 0.0714286 0.2142857 0.0714286), wk = 0.0087464
k( 111) = ( 0.0714286 0.2142857 0.1428571), wk = 0.0087464
k( 112) = ( 0.0714286 0.2142857 0.2142857), wk = 0.0087464
k( 113) = ( 0.0714286 0.2142857 0.2857143), wk = 0.0087464
k( 114) = ( 0.0714286 0.2142857 0.3571429), wk = 0.0087464
k( 115) = ( 0.0714286 0.2142857 0.4285714), wk = 0.0087464
k( 116) = ( 0.0714286 0.2142857 -0.5000000), wk = 0.0087464
k( 117) = ( 0.0714286 0.2142857 -0.4285714), wk = 0.0087464
k( 118) = ( 0.0714286 0.2142857 -0.3571429), wk = 0.0087464
k( 119) = ( 0.0714286 0.2142857 -0.2857143), wk = 0.0087464
k( 120) = ( 0.0714286 0.2142857 -0.2142857), wk = 0.0087464
k( 121) = ( 0.0714286 0.2142857 -0.1428571), wk = 0.0087464
k( 122) = ( 0.0714286 0.2142857 -0.0714286), wk = 0.0087464
k( 123) = ( 0.0714286 0.2857143 -0.0000000), wk = 0.0087464
k( 124) = ( 0.0714286 0.2857143 0.0714286), wk = 0.0087464
k( 125) = ( 0.0714286 0.2857143 0.1428571), wk = 0.0087464
k( 126) = ( 0.0714286 0.2857143 0.2142857), wk = 0.0087464
k( 127) = ( 0.0714286 0.2857143 0.2857143), wk = 0.0087464
k( 128) = ( 0.0714286 0.2857143 0.3571429), wk = 0.0087464
k( 129) = ( 0.0714286 0.2857143 0.4285714), wk = 0.0087464
k( 130) = ( 0.0714286 0.2857143 -0.5000000), wk = 0.0087464
k( 131) = ( 0.0714286 0.2857143 -0.4285714), wk = 0.0087464
k( 132) = ( 0.0714286 0.2857143 -0.3571429), wk = 0.0087464
k( 133) = ( 0.0714286 0.2857143 -0.2857143), wk = 0.0087464
k( 134) = ( 0.0714286 0.2857143 -0.2142857), wk = 0.0087464
k( 135) = ( 0.0714286 0.2857143 -0.1428571), wk = 0.0087464
k( 136) = ( 0.0714286 0.2857143 -0.0714286), wk = 0.0087464
k( 137) = ( 0.0714286 0.3571429 -0.0000000), wk = 0.0087464
k( 138) = ( 0.0714286 0.3571429 0.0714286), wk = 0.0087464
k( 139) = ( 0.0714286 0.3571429 0.1428571), wk = 0.0087464
k( 140) = ( 0.0714286 0.3571429 0.2142857), wk = 0.0087464
k( 141) = ( 0.0714286 0.3571429 0.2857143), wk = 0.0087464
k( 142) = ( 0.0714286 0.3571429 0.3571429), wk = 0.0087464
k( 143) = ( 0.0714286 0.3571429 0.4285714), wk = 0.0087464
k( 144) = ( 0.0714286 0.3571429 -0.5000000), wk = 0.0087464
k( 145) = ( 0.0714286 0.3571429 -0.4285714), wk = 0.0087464
k( 146) = ( 0.0714286 0.3571429 -0.3571429), wk = 0.0087464
k( 147) = ( 0.0714286 0.3571429 -0.2857143), wk = 0.0087464
k( 148) = ( 0.0714286 0.3571429 -0.2142857), wk = 0.0087464
k( 149) = ( 0.0714286 0.3571429 -0.1428571), wk = 0.0087464
k( 150) = ( 0.0714286 0.3571429 -0.0714286), wk = 0.0087464
k( 151) = ( 0.0714286 0.4285714 -0.0000000), wk = 0.0087464
k( 152) = ( 0.0714286 0.4285714 0.0714286), wk = 0.0087464
k( 153) = ( 0.0714286 0.4285714 0.1428571), wk = 0.0087464
k( 154) = ( 0.0714286 0.4285714 0.2142857), wk = 0.0087464
k( 155) = ( 0.0714286 0.4285714 0.2857143), wk = 0.0087464
k( 156) = ( 0.0714286 0.4285714 0.3571429), wk = 0.0087464
k( 157) = ( 0.0714286 0.4285714 0.4285714), wk = 0.0087464
k( 158) = ( 0.0714286 0.4285714 -0.5000000), wk = 0.0087464
k( 159) = ( 0.0714286 0.4285714 -0.4285714), wk = 0.0087464
k( 160) = ( 0.0714286 0.4285714 -0.3571429), wk = 0.0087464
k( 161) = ( 0.0714286 0.4285714 -0.2857143), wk = 0.0087464
k( 162) = ( 0.0714286 0.4285714 -0.2142857), wk = 0.0087464
k( 163) = ( 0.0714286 0.4285714 -0.1428571), wk = 0.0087464
k( 164) = ( 0.0714286 0.4285714 -0.0714286), wk = 0.0087464
k( 165) = ( 0.0714286 -0.5000000 0.0000000), wk = 0.0087464
k( 166) = ( 0.0714286 -0.5000000 0.0714286), wk = 0.0087464
k( 167) = ( 0.0714286 -0.5000000 0.1428571), wk = 0.0087464
k( 168) = ( 0.0714286 -0.5000000 0.2142857), wk = 0.0087464
k( 169) = ( 0.0714286 -0.5000000 0.2857143), wk = 0.0087464
k( 170) = ( 0.0714286 -0.5000000 0.3571429), wk = 0.0087464
k( 171) = ( 0.0714286 -0.5000000 0.4285714), wk = 0.0087464
k( 172) = ( 0.0714286 -0.5000000 -0.5000000), wk = 0.0087464
k( 173) = ( 0.0714286 -0.5000000 -0.4285714), wk = 0.0087464
k( 174) = ( 0.0714286 -0.5000000 -0.3571429), wk = 0.0087464
k( 175) = ( 0.0714286 -0.5000000 -0.2857143), wk = 0.0087464
k( 176) = ( 0.0714286 -0.5000000 -0.2142857), wk = 0.0087464
k( 177) = ( 0.0714286 -0.5000000 -0.1428571), wk = 0.0087464
k( 178) = ( 0.0714286 -0.5000000 -0.0714286), wk = 0.0087464
k( 179) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0087464
k( 180) = ( 0.1428571 0.2857143 0.0714286), wk = 0.0087464
k( 181) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0043732
k( 182) = ( 0.1428571 0.2857143 0.3571429), wk = 0.0087464
k( 183) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0087464
k( 184) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0087464
k( 185) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0087464
k( 186) = ( 0.1428571 0.2857143 -0.3571429), wk = 0.0043732
k( 187) = ( 0.1428571 0.3571429 -0.0000000), wk = 0.0087464
k( 188) = ( 0.1428571 0.3571429 0.0714286), wk = 0.0087464
k( 189) = ( 0.1428571 0.3571429 0.1428571), wk = 0.0087464
k( 190) = ( 0.1428571 0.3571429 0.2142857), wk = 0.0087464
k( 191) = ( 0.1428571 0.3571429 0.2857143), wk = 0.0087464
k( 192) = ( 0.1428571 0.3571429 0.3571429), wk = 0.0087464
k( 193) = ( 0.1428571 0.3571429 0.4285714), wk = 0.0087464
k( 194) = ( 0.1428571 0.3571429 -0.5000000), wk = 0.0087464
k( 195) = ( 0.1428571 0.3571429 -0.4285714), wk = 0.0087464
k( 196) = ( 0.1428571 0.3571429 -0.3571429), wk = 0.0087464
k( 197) = ( 0.1428571 0.3571429 -0.2857143), wk = 0.0087464
k( 198) = ( 0.1428571 0.3571429 -0.2142857), wk = 0.0087464
k( 199) = ( 0.1428571 0.3571429 -0.1428571), wk = 0.0087464
k( 200) = ( 0.1428571 0.3571429 -0.0714286), wk = 0.0087464
k( 201) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0087464
k( 202) = ( 0.1428571 0.4285714 0.0714286), wk = 0.0087464
k( 203) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0087464
k( 204) = ( 0.1428571 0.4285714 0.2142857), wk = 0.0087464
k( 205) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0087464
k( 206) = ( 0.1428571 0.4285714 0.3571429), wk = 0.0087464
k( 207) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0087464
k( 208) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0087464
k( 209) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0087464
k( 210) = ( 0.1428571 0.4285714 -0.3571429), wk = 0.0087464
k( 211) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0087464
k( 212) = ( 0.1428571 0.4285714 -0.2142857), wk = 0.0087464
k( 213) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0087464
k( 214) = ( 0.1428571 0.4285714 -0.0714286), wk = 0.0087464
k( 215) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0087464
k( 216) = ( 0.1428571 -0.5000000 0.0714286), wk = 0.0087464
k( 217) = ( 0.1428571 -0.5000000 0.1428571), wk = 0.0087464
k( 218) = ( 0.1428571 -0.5000000 0.2142857), wk = 0.0087464
k( 219) = ( 0.1428571 -0.5000000 0.2857143), wk = 0.0087464
k( 220) = ( 0.1428571 -0.5000000 0.3571429), wk = 0.0087464
k( 221) = ( 0.1428571 -0.5000000 0.4285714), wk = 0.0087464
k( 222) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0087464
k( 223) = ( 0.1428571 -0.5000000 -0.4285714), wk = 0.0087464
k( 224) = ( 0.1428571 -0.5000000 -0.3571429), wk = 0.0087464
k( 225) = ( 0.1428571 -0.5000000 -0.2857143), wk = 0.0087464
k( 226) = ( 0.1428571 -0.5000000 -0.2142857), wk = 0.0087464
k( 227) = ( 0.1428571 -0.5000000 -0.1428571), wk = 0.0087464
k( 228) = ( 0.1428571 -0.5000000 -0.0714286), wk = 0.0087464
k( 229) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0087464
k( 230) = ( 0.1428571 -0.4285714 0.0714286), wk = 0.0043732
k( 231) = ( 0.1428571 -0.4285714 0.2142857), wk = 0.0087464
k( 232) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0087464
k( 233) = ( 0.1428571 -0.4285714 0.3571429), wk = 0.0087464
k( 234) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0087464
k( 235) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0087464
k( 236) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0043732
k( 237) = ( 0.2142857 0.4285714 -0.0000000), wk = 0.0087464
k( 238) = ( 0.2142857 0.4285714 0.0714286), wk = 0.0087464
k( 239) = ( 0.2142857 0.4285714 0.1428571), wk = 0.0087464
k( 240) = ( 0.2142857 0.4285714 0.2142857), wk = 0.0043732
k( 241) = ( 0.2142857 0.4285714 -0.5000000), wk = 0.0087464
k( 242) = ( 0.2142857 0.4285714 -0.4285714), wk = 0.0087464
k( 243) = ( 0.2142857 0.4285714 -0.3571429), wk = 0.0087464
k( 244) = ( 0.2142857 0.4285714 -0.2857143), wk = 0.0043732
k( 245) = ( 0.2142857 -0.5000000 0.0000000), wk = 0.0087464
k( 246) = ( 0.2142857 -0.5000000 0.0714286), wk = 0.0087464
k( 247) = ( 0.2142857 -0.5000000 0.1428571), wk = 0.0087464
k( 248) = ( 0.2142857 -0.5000000 0.2142857), wk = 0.0087464
k( 249) = ( 0.2142857 -0.5000000 0.2857143), wk = 0.0087464
k( 250) = ( 0.2142857 -0.5000000 0.3571429), wk = 0.0087464
k( 251) = ( 0.2142857 -0.5000000 0.4285714), wk = 0.0087464
k( 252) = ( 0.2142857 -0.5000000 -0.5000000), wk = 0.0087464
k( 253) = ( 0.2142857 -0.5000000 -0.4285714), wk = 0.0087464
k( 254) = ( 0.2142857 -0.5000000 -0.3571429), wk = 0.0087464
k( 255) = ( 0.2142857 -0.5000000 -0.2857143), wk = 0.0087464
k( 256) = ( 0.2142857 -0.5000000 -0.2142857), wk = 0.0087464
k( 257) = ( 0.2142857 -0.5000000 -0.1428571), wk = 0.0087464
k( 258) = ( 0.2142857 -0.5000000 -0.0714286), wk = 0.0087464
k( 259) = ( 0.2142857 -0.4285714 0.0000000), wk = 0.0087464
k( 260) = ( 0.2142857 -0.4285714 0.0714286), wk = 0.0087464
k( 261) = ( 0.2142857 -0.4285714 0.1428571), wk = 0.0087464
k( 262) = ( 0.2142857 -0.4285714 0.2142857), wk = 0.0087464
k( 263) = ( 0.2142857 -0.4285714 0.2857143), wk = 0.0087464
k( 264) = ( 0.2142857 -0.4285714 0.3571429), wk = 0.0087464
k( 265) = ( 0.2142857 -0.4285714 0.4285714), wk = 0.0087464
k( 266) = ( 0.2142857 -0.4285714 -0.5000000), wk = 0.0087464
k( 267) = ( 0.2142857 -0.4285714 -0.4285714), wk = 0.0087464
k( 268) = ( 0.2142857 -0.4285714 -0.3571429), wk = 0.0087464
k( 269) = ( 0.2142857 -0.4285714 -0.2857143), wk = 0.0087464
k( 270) = ( 0.2142857 -0.4285714 -0.2142857), wk = 0.0087464
k( 271) = ( 0.2142857 -0.4285714 -0.1428571), wk = 0.0087464
k( 272) = ( 0.2142857 -0.4285714 -0.0714286), wk = 0.0087464
k( 273) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0087464
k( 274) = ( 0.2857143 -0.4285714 0.0714286), wk = 0.0087464
k( 275) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0087464
k( 276) = ( 0.2857143 -0.4285714 0.2142857), wk = 0.0087464
k( 277) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0043732
k( 278) = ( 0.2857143 -0.4285714 -0.3571429), wk = 0.0087464
k( 279) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0087464
k( 280) = ( 0.2857143 -0.4285714 -0.2142857), wk = 0.0043732
k( 281) = ( 0.2857143 -0.3571429 0.0000000), wk = 0.0087464
k( 282) = ( 0.2857143 -0.3571429 0.0714286), wk = 0.0087464
k( 283) = ( 0.2857143 -0.3571429 0.1428571), wk = 0.0043732
k( 284) = ( 0.2857143 -0.3571429 0.3571429), wk = 0.0087464
k( 285) = ( 0.2857143 -0.3571429 0.4285714), wk = 0.0087464
k( 286) = ( 0.2857143 -0.3571429 -0.5000000), wk = 0.0087464
k( 287) = ( 0.2857143 -0.3571429 -0.4285714), wk = 0.0087464
k( 288) = ( 0.2857143 -0.3571429 -0.3571429), wk = 0.0043732
Dense grid: 331 G-vectors FFT dimensions: ( 12, 12, 12)
Smooth grid: 113 G-vectors FFT dimensions: ( 8, 8, 8)
Dynamical RAM for wfc: 0.00 MB
Dynamical RAM for wfc (w. buffer): 0.25 MB
Dynamical RAM for str. fact: 0.00 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.00 MB
Dynamical RAM for qrad: 0.79 MB
Dynamical RAM for rho,v,vnew: 0.03 MB
Dynamical RAM for rhoin: 0.01 MB
Dynamical RAM for rho*nmix: 0.04 MB
Dynamical RAM for G-vectors: 0.01 MB
Dynamical RAM for h,s,v(r/c): 0.05 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 0.00 MB
Dynamical RAM for hpsi: 0.00 MB
Dynamical RAM for spsi: 0.00 MB
Dynamical RAM for wfcinit/wfcrot: 0.00 MB
Dynamical RAM for addusdens: 0.47 MB
Dynamical RAM for addusforce: 0.49 MB
Dynamical RAM for addusstress: 0.51 MB
Estimated static dynamical RAM per process > 1.17 MB
Estimated max dynamical RAM per process > 1.67 MB
Estimated total dynamical RAM > 3.34 MB
Check: negative core charge= -0.006606
Initial potential from superposition of free atoms
starting charge 7.99888, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.4 secs
Self-consistent Calculation
iteration # 1 ecut= 2.20 Ry beta= 0.40
Davidson diagonalization with overlap%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diag_bands (1): too many bands, or too few plane waves %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1.
Angmar1989
commented
3 years ago Can you please attach the input and output file from the calculation that failed, e.g. run:
verdi calcjob inputcat 479 > aiida.in verdi calcjob inputcat 479 _aiidasubmit.sh > aiida.sub verdi calcjob outputcat 479 > aiida.outand attach the three generated files here in this issue.
Also, what verion
verdi --versionare you running ?
AiiDA version 1.5.2
Angmar1989
commented
3 years ago Can you please attach the input and output file from the calculation that failed, e.g. run:
verdi calcjob inputcat 479 > aiida.in verdi calcjob inputcat 479 _aiidasubmit.sh > aiida.sub verdi calcjob outputcat 479 > aiida.outand attach the three generated files here in this issue.
Also, what verion
verdi --versionare you running ?
Three files are packed and uploaded here aiida.zip
mbercx
commented
3 years ago Seems the cutoffs are very low:
kinetic-energy cutoff = 2.2050 Ry
charge density cutoff = 17.6397 RyI have a suspicion this is a unit problem. If you are running the develop branch of aiida-pseudo, the returned units for the recommended cutoffs are already in Ry. But currently aiida-quantumespresso expects eV, since those were the previous defaults.
sphuber
commented
3 years ago Ah yes, this is my bad. @Angmar1989 originally posted a problem on aiida-pseudo where the auto install of the SSSP was failing. I guided him to using the new experimental features of installing the family manually and defining the cutoffs manually. But I forgot to say that we also changed the default unit. So @Angmar1989, to fix this, you run aiida-pseudo family cutoffs set again, but before that you update the cutoff files and convert all those values (which are in Rydberg) to electronvolt. If you run again, then it should work. Note also that those PRs have just been merged, so you should be able to check out the latest master branch to get all required functionality, i.e.
cd aiida-pseudo
git fetch --all -p
git checkout master
pip install -e .
reentry scanAh yes, this is my bad. @Angmar1989 originally posted a problem on
aiida-pseudowhere the auto install of the SSSP was failing. I guided him to using the new experimental features of installing the family manually and defining the cutoffs manually. But I forgot to say that we also changed the default unit. So @Angmar1989, to fix this, you runaiida-pseudo family cutoffs setagain, but before that you update the cutoff files and convert all those values (which are in Rydberg) to electronvolt. If you run again, then it should work. Note also that those PRs have just been merged, so you should be able to check out the latest master branch to get all required functionality, i.e.cd aiida-pseudo git fetch --all -p git checkout master pip install -e . reentry scan
Why after I run these commands, I fail to run cutoff set?
Angmar1989
commented
3 years ago Ah yes, this is my bad. @Angmar1989 originally posted a problem on
aiida-pseudowhere the auto install of the SSSP was failing. I guided him to using the new experimental features of installing the family manually and defining the cutoffs manually. But I forgot to say that we also changed the default unit. So @Angmar1989, to fix this, you runaiida-pseudo family cutoffs setagain, but before that you update the cutoff files and convert all those values (which are in Rydberg) to electronvolt. If you run again, then it should work. Note also that those PRs have just been merged, so you should be able to check out the latest master branch to get all required functionality, i.e.cd aiida-pseudo git fetch --all -p git checkout master pip install -e . reentry scan
I try these commands again, and it continue to download and install software, it seems the previous one is unsuccessful due to the poor web condition.
Angmar1989
commented
3 years ago Ah yes, this is my bad. @Angmar1989 originally posted a problem on
aiida-pseudowhere the auto install of the SSSP was failing. I guided him to using the new experimental features of installing the family manually and defining the cutoffs manually. But I forgot to say that we also changed the default unit. So @Angmar1989, to fix this, you runaiida-pseudo family cutoffs setagain, but before that you update the cutoff files and convert all those values (which are in Rydberg) to electronvolt. If you run again, then it should work. Note also that those PRs have just been merged, so you should be able to check out the latest master branch to get all required functionality, i.e.cd aiida-pseudo git fetch --all -p git checkout master pip install -e . reentry scan
OK, after I run the command pip install -e ., verious softwares were installed, then again, annoying errors. And the cutoff set still unable to run, same error.
`ERROR: Command errored out with exit status 1: command: /usr/bin/python3.7 -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/home/max/aiida-pseudo/setup.py'"'"'; file='"'"'/home/max/aiida-pseudo/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(file);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, file, '"'"'exec'"'"'))' develop --no-deps --user --prefix= cwd: /home/max/aiida-pseudo/ Complete output (28 lines): running develop WARNING: The user site-packages directory is disabled. error: can't create or remove files in install directory
The following error occurred while trying to add or remove files in the
installation directory:
[Errno 13] Permission denied: '/usr/local/lib/python3.7/dist-packages/test-easy-install-7477.write-test'
The installation directory you specified (via --install-dir, --prefix, or
the distutils default setting) was:
/usr/local/lib/python3.7/dist-packages/
Perhaps your account does not have write access to this directory? If the
installation directory is a system-owned directory, you may need to sign in
as the administrator or "root" account. If you do not have administrative
access to this machine, you may wish to choose a different installation
directory, preferably one that is listed in your PYTHONPATH environment
variable.
For information on other options, you may wish to consult the
documentation at:
https://setuptools.readthedocs.io/en/latest/easy_install.html
Please make the appropriate changes for your system and try again.
----------------------------------------ERROR: Command errored out with exit status 1: /usr/bin/python3.7 -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/home/max/aiida-pseudo/setup.py'"'"'; file='"'"'/home/max/aiida-pseudo/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(file);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, file, '"'"'exec'"'"'))' develop --no-deps --user --prefix= Check the logs for full command output.`
Angmar1989
commented
3 years ago Ah yes, this is my bad. @Angmar1989 originally posted a problem on
aiida-pseudowhere the auto install of the SSSP was failing. I guided him to using the new experimental features of installing the family manually and defining the cutoffs manually. But I forgot to say that we also changed the default unit. So @Angmar1989, to fix this, you runaiida-pseudo family cutoffs setagain, but before that you update the cutoff files and convert all those values (which are in Rydberg) to electronvolt. If you run again, then it should work. Note also that those PRs have just been merged, so you should be able to check out the latest master branch to get all required functionality, i.e.cd aiida-pseudo git fetch --all -p git checkout master pip install -e . reentry scan
Want to use su, but the password given by the website fails to acquire the authentication, sigh.
sphuber
commented
3 years ago are you sure you have your virtual environment loaded? i.e. did you run workon aiida and does it show (aiida) in front of your prompt? It seems that pip is trying to install in the system environment for which you don't have permission.
Angmar1989
commented
3 years ago are you sure you have your virtual environment loaded? i.e. did you run
workon aiidaand does it show(aiida)in front of your prompt? It seems thatpipis trying to install in the system environment for which you don't have permission.
My fault, I thought these commands don't need to run after 'workon aiida', but cutoff set still unable to run, maybe after these update, I should reinstall fix/050/cli-set-recommended-cutoffs?
Angmar1989
commented
3 years ago are you sure you have your virtual environment loaded? i.e. did you run
workon aiidaand does it show(aiida)in front of your prompt? It seems thatpipis trying to install in the system environment for which you don't have permission.
OK, the upstream is gone due to the previous update, unset upstream and the cutoff set run proprely.
Angmar1989
commented
3 years ago are you sure you have your virtual environment loaded? i.e. did you run
workon aiidaand does it show(aiida)in front of your prompt? It seems thatpipis trying to install in the system environment for which you don't have permission.
But is this warning necessary for calculation?
sphuber
commented
3 years ago the warning should go away if you run reentry scan.
Angmar1989
commented
3 years ago are you sure you have your virtual environment loaded? i.e. did you run
workon aiidaand does it show(aiida)in front of your prompt? It seems thatpipis trying to install in the system environment for which you don't have permission.
I did run the reentry scan, but finally the workflow could run properly, really thanks for your help and guidance all these days. Will this warning matters?
sphuber
commented
3 years ago no it is unrelated, you can safely ignore it. Glad you got things running. I will close this issue then
Angmar1989
commented
3 years ago Seems the cutoffs are very low:
kinetic-energy cutoff = 2.2050 Ry charge density cutoff = 17.6397 RyI have a suspicion this is a unit problem. If you are running the
developbranch ofaiida-pseudo, the returned units for the recommended cutoffs are already in Ry. But currentlyaiida-quantumespressoexpects eV, since those were the previous defaults.
Thanks, this is the problem that kill the workflow.
The workflow input is the example shown at [https://aiida-tutorials.readthedocs.io/en/tutorial-qe-short/source/sections/qe.html], The code I adopted is pw code, the results are as follows, the process status is queue not run, and the process aborted midway. I don't know what's wrong with it.
