I realise I am breaking some rules with this calculation, and maybe that is the point:
- I am using HSE03 with PAW for PBE.
I have overlapping PAW spheres.
Now for the details. Abinit terminated with the following error message:
================================================================================
FFT (fine) grid used in SCF cycle:
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 480
ecut(hartree)= 30.000 => boxcut(ratio)= 2.06038
chkpawovlp : WARNING -
PAW SPHERES ARE OVERLAPPING !
Distance between atoms 73 and 74 is : 2.06729
PAW radius of the sphere around atom 73 is: 0.89889
PAW radius of the sphere around atom 74 is: 1.50737
This leads to a (voluminal) overlap ratio of 6.27 %
COMPENSATION DENSITIES ARE OVERLAPPING !!!!
Distance between atoms 73 and 74 is : 2.06729
Compensation radius around atom 73 is: 0.79672
Compensation radius around atom 74 is: 1.30053
This leads to a (voluminal) overlap ratio of 0.07 %
THIS IS DANGEROUS !, as PAW formalism assumes non-overlapping compensation densities.
=> Note that other spheres are overlapping !
Overlap ratio seems to be acceptable (less than value
of "pawovlp" input parameter): execution will continue.
But be aware that results might be approximate,
and even inaccurate (depending on your physical system) !
Fock_init: initialization of Fock operator parameters:
- The parameter cgtyphf is set to its default value 2.
- The parameter nnsclohf is set to its default value 1.
- This is a hybrid XC functional from LibXC. The mixing and range coeffs are set accordingly.
==== Info on fock_type ====
my_nsppol ... 1
nkpt_bz ..... 1
cg_typ ......... 2
nnsclo_hf ...... 1
ixc ............ -427
hybrid mixing... 0.000000E+00
hybrid SR mixing 2.500000E-01
hybrid range.... 1.060660E-01
Memory required for HF u(r) states: 0.2 [Mb]
Fortran runtime error: dimension of array B incorrect in MATMUL intrinsic
Error termination. Backtrace:
Fortran runtime error: dimension of array B incorrect in MATMUL intrinsic
Error termination. Backtrace:
Fortran runtime error: dimension of array B incorrect in MATMUL intrinsic
Error termination. Backtrace:
Fortran runtime error: dimension of array B incorrect in MATMUL intrinsic
Error termination. Backtrace:
Fortran runtime error: dimension of array B incorrect in MATMUL intrinsic
Error termination. Backtrace:
Fortran runtime error: dimension of array B incorrect in MATMUL intrinsic
Error termination. Backtrace:
#0 0x7fe6ad84216a in ???
#1 0x7fe6ad842d55 in ???
#2 0x7fe6ad843047 in ???
#3 0x7fe6ad91a5b4 in ???
#0 0x7f0559b2616a in ???
#1 0x7f0559b26d55 in ???
#2 0x7f0559b27047 in ???
#3 0x7f0559bfe5b4 in ???
#4 0x56532dd4a773 in __m_fock_MOD_fock_updatecwaveocc
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/66_nonlocal/m_fock.F90:2065
#4 0x55d2f46ea773 in __m_fock_MOD_fock_updatecwaveocc
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/66_nonlocal/m_fock.F90:2065
#5 0x55d2f411ef21 in scfcv_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/scfcv.F90:1093
#5 0x56532d77ef21 in scfcv_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/scfcv.F90:1093
#6 0x55d2f4114fb2 in scfcv_scfcv
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/m_scfcv.F90:743
#6 0x56532d774fb2 in scfcv_scfcv
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/m_scfcv.F90:743
#7 0x56532d74fc9d in gstate_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstate.F90:1213
#7 0x55d2f40efc9d in gstate_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstate.F90:1213
#8 0x56532d6d2310 in gstateimg_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstateimg.F90:520
#8 0x55d2f4072310 in gstateimg_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstateimg.F90:520
#9 0x56532d6bbeb1 in driver_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/driver.F90:653
#9 0x55d2f405beb1 in driver_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/driver.F90:653
#10 0x56532d6b52f6 in abinit
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:445
#11 0x56532d6b174e in main
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:94
#10 0x55d2f40552f6 in abinit
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:445
#11 0x55d2f405174e in main
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:94
#0 0x7f34fdf0816a in ???
#1 0x7f34fdf08d55 in ???
#2 0x7f34fdf09047 in ???
#3 0x7f34fdfe05b4 in ???
#0 0x7fcdd812c16a in ???
#1 0x7fcdd812cd55 in ???
#2 0x7fcdd812d047 in ???
#3 0x7fcdd82045b4 in ???
#0 0x7f5acf95816a in ???
#1 0x7f5acf958d55 in ???
#2 0x7f5acf959047 in ???
#0 0x7fd4d04b816a in ???
#1 0x7fd4d04b8d55 in ???
#2 0x7fd4d04b9047 in ???
#3 0x7fd4d05905b4 in ???
#3 0x7f5acfa305b4 in ???
#4 0x55866cf64773 in __m_fock_MOD_fock_updatecwaveocc
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/66_nonlocal/m_fock.F90:2065
#4 0x55d4c7efa773 in __m_fock_MOD_fock_updatecwaveocc
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/66_nonlocal/m_fock.F90:2065
#4 0x56146ea02773 in __m_fock_MOD_fock_updatecwaveocc
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/66_nonlocal/m_fock.F90:2065
#4 0x564978fdf773 in __m_fock_MOD_fock_updatecwaveocc
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/66_nonlocal/m_fock.F90:2065
#5 0x55866c998f21 in scfcv_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/scfcv.F90:1093
#5 0x55d4c792ef21 in scfcv_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/scfcv.F90:1093
#5 0x56146e436f21 in scfcv_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/scfcv.F90:1093
#5 0x564978a13f21 in scfcv_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/scfcv.F90:1093
#6 0x55866c98efb2 in scfcv_scfcv
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/m_scfcv.F90:743
#6 0x55d4c7924fb2 in scfcv_scfcv
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/m_scfcv.F90:743
#6 0x56146e42cfb2 in scfcv_scfcv
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/m_scfcv.F90:743
#6 0x564978a09fb2 in scfcv_scfcv
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/94_scfcv/m_scfcv.F90:743
#7 0x55866c969c9d in gstate_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstate.F90:1213
#7 0x55d4c78ffc9d in gstate_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstate.F90:1213
#7 0x56146e407c9d in gstate_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstate.F90:1213
#7 0x5649789e4c9d in gstate_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstate.F90:1213
#8 0x55866c8ec310 in gstateimg_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstateimg.F90:520
#8 0x55d4c7882310 in gstateimg_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstateimg.F90:520
#8 0x56146e38a310 in gstateimg_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstateimg.F90:520
#8 0x564978967310 in gstateimg_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/gstateimg.F90:520
#9 0x55866c8d5eb1 in driver_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/driver.F90:653
#9 0x55d4c786beb1 in driver_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/driver.F90:653
#9 0x56146e373eb1 in driver_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/driver.F90:653
#9 0x564978950eb1 in driver_
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/95_drive/driver.F90:653
#10 0x55866c8cf2f6 in abinit
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:445
#11 0x55866c8cb74e in main
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:94
#10 0x55d4c78652f6 in abinit
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:445
#11 0x55d4c786174e in main
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:94
#10 0x56146e36d2f6 in abinit
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:445
#11 0x56146e36974e in main
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:94
#10 0x56497894a2f6 in abinit
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:445
#11 0x56497894674e in main
at /home/ahorsfie/Software/Abinit/abinit-8.6.3/src/98_main/abinit.F90:94
In case it helps, the file of files contains:
Au_4TPA-C60.in
Au_4TPA-C60.out
Au_4TPA-C60_i
Au_4TPA-C60_o
Au_4TPA-C60
H.GGA_PBE-JTH.xml
C.GGA_PBE-JTH.xml
N.GGA_PBE-JTH.xml
S.GGA_PBE-JTH.xml
Au.GGA_PBE-JTH.xml
And the input file contains:
# Output volume
prtvol 10
# basis set, bands, k-points
ecut 15
pawecutdg 30
pawovlp 25
occopt 3
tsmear 0.01
ngkpt 1 1 1
nshiftk 1
shiftk 0 0 0
# Functional
# PBE
# ixc 11
# B3LYP
ixc -427
# Self consistency values
iscf 7
nstep 100
tolvrs 1.0e-10
diemix 1.0
# unit cell
rprim
1.00000 0.0 0.0
-0.57735 1.0 0.0
0.00000 0.0 1.0
acell 9.9904 8.651936 50.0 Angstr
# Atomic positions and species
natom 217
xangst
1.66490 0.00000 0.00000
6.65980 0.00000 0.00000
4.16230 1.44190 0.00000
9.15720 1.44190 0.00000
6.65980 2.88380 0.00000
11.65460 2.88380 0.00000
4.16230 4.32560 0.00000
9.15720 4.32560 0.00000
6.65980 5.76750 0.00000
11.65460 5.76750 0.00000
9.15720 7.20940 0.00000
14.15200 7.20940 0.00000
3.32990 0.00000 2.35460
8.32470 0.00000 2.35460
5.82730 1.44190 2.35460
10.82210 1.44190 2.35460
8.32470 2.88380 2.35460
13.31950 2.88380 2.35460
5.82730 4.32560 2.35460
10.82210 4.32560 2.35460
8.32470 5.76750 2.35460
13.31950 5.76750 2.35460
10.82210 7.20940 2.35460
15.81690 7.20940 2.35460
0.00000 0.00000 4.70920
4.99480 0.00000 4.70920
2.49740 1.44190 4.70920
7.49220 1.44190 4.70920
4.99480 2.88380 4.70920
9.98960 2.88380 4.70920
2.49740 4.32560 4.70920
7.49220 4.32560 4.70920
4.99480 5.76750 4.70920
9.98960 5.76750 4.70920
7.49220 7.20940 4.70920
12.48700 7.20940 4.70920
1.66490 0.00000 7.06380
6.65980 0.00000 7.06380
4.16230 1.44190 7.06380
9.15720 1.44190 7.06380
6.65980 2.88380 7.06380
11.65460 2.88380 7.06380
4.16230 4.32560 7.06380
9.15720 4.32560 7.06380
6.65980 5.76750 7.06380
11.65460 5.76750 7.06380
9.15720 7.20940 7.06380
14.15200 7.20940 7.06380
3.32990 0.00000 9.41840
8.32470 0.00000 9.41840
5.82730 1.44190 9.41840
10.82210 1.44190 9.41840
8.32470 2.88380 9.41840
13.31950 2.88380 9.41840
5.82730 4.32560 9.41840
10.82210 4.32560 9.41840
8.32470 5.76750 9.41840
13.31950 5.76750 9.41840
10.82210 7.20940 9.41840
15.81690 7.20940 9.41840
0.00000 0.00000 11.77290
4.99480 0.00000 11.77290
2.49740 1.44190 11.77290
7.49220 1.44190 11.77290
4.99480 2.88380 11.77290
9.98960 2.88380 11.77290
2.49740 4.32560 11.77290
7.49220 4.32560 11.77290
4.99480 5.76750 11.77290
9.98960 5.76750 11.77290
7.49220 7.20940 11.77290
12.48700 7.20940 11.77290
6.13522 6.36590 16.71788
7.01723 6.09775 17.30687
6.99422 6.24810 18.68565
6.09874 6.63735 19.17931
8.13335 5.91805 19.46601
8.13597 6.12173 20.84242
9.28372 5.41650 18.80429
10.17059 5.15751 19.39061
9.29781 5.27670 17.42454
10.19783 4.90243 16.92758
8.17164 5.61932 16.61347
8.22392 5.49442 14.89140
4.82798 7.90737 24.91995
5.69112 8.98009 25.36516
6.62894 9.26072 24.29329
6.34679 8.37959 23.18763
5.22314 7.54490 23.56906
5.22037 6.19812 23.18765
6.23968 5.69290 22.30300
7.09237 6.61559 21.67280
7.36040 7.87910 22.34629
8.77215 8.15304 22.67882
9.02476 9.01818 23.78029
7.95171 9.59377 24.57542
8.38115 9.68650 25.96583
7.47969 9.41871 27.00722
6.10810 9.05354 26.70018
5.68961 8.03240 27.64612
6.80167 7.76977 28.54660
7.90732 8.63051 28.15486
9.22616 8.15426 28.22759
10.16056 8.44850 27.15376
9.73675 9.19208 26.03921
10.13367 8.79759 24.69612
10.95952 7.69061 24.52745
10.71854 6.79620 23.42600
9.70550 7.02990 22.47310
9.17064 5.86494 21.78481
9.17635 4.63183 22.46130
7.97438 3.86932 22.85731
6.63672 4.35010 22.78527
5.72206 4.03343 23.89380
6.11827 3.26192 24.99563
7.47109 2.77170 25.06796
8.36867 3.07845 24.03760
9.73224 3.40787 24.39566
10.19416 4.39948 23.45585
11.00990 5.45076 23.88476
11.41562 5.52157 25.27715
11.40004 6.91557 25.67413
11.00593 7.28245 26.96420
10.59188 6.25982 27.91360
9.48831 6.79775 28.69441
8.41983 5.96458 29.06476
7.05256 6.45941 28.98786
6.20367 5.36535 28.54266
7.04367 4.19548 28.33520
8.41252 4.56504 28.66374
9.47486 4.04938 27.90740
10.58577 4.90980 27.52819
11.00157 4.53676 26.18532
10.14213 3.46056 25.73398
9.20490 3.15318 26.79509
7.89009 2.80784 26.46487
6.79091 3.33407 27.25384
5.69055 3.60761 26.34437
4.87191 4.72045 26.56080
5.13414 5.61962 27.67011
4.87401 6.97613 27.21351
4.44362 6.91150 25.82843
4.44916 5.51664 25.42429
4.85663 5.16944 24.13247
8.32470 5.76750 32.06460
1.66490 0.00000 34.41920
6.65980 0.00000 34.41920
4.16230 1.44190 34.41920
9.15720 1.44190 34.41920
6.65980 2.88380 34.41920
11.65460 2.88380 34.41920
4.16230 4.32560 34.41920
9.15720 4.32560 34.41920
6.65980 5.76750 34.41920
11.65460 5.76750 34.41920
9.15720 7.20940 34.41920
14.15200 7.20940 34.41920
3.32990 0.00000 36.77380
8.32470 0.00000 36.77380
5.82730 1.44190 36.77380
10.82210 1.44190 36.77380
8.32470 2.88380 36.77380
13.31950 2.88380 36.77380
5.82730 4.32560 36.77380
10.82210 4.32560 36.77380
8.32470 5.76750 36.77380
13.31950 5.76750 36.77380
10.82210 7.20940 36.77380
15.81690 7.20940 36.77380
0.00000 0.00000 39.12820
4.99480 0.00000 39.12840
2.49740 1.44190 39.12840
7.49220 1.44190 39.12840
4.99480 2.88380 39.12840
9.98960 2.88380 39.12840
2.49740 4.32560 39.12840
7.49220 4.32560 39.12840
4.99480 5.76750 39.12840
9.98960 5.76750 39.12840
7.49220 7.20940 39.12840
12.48700 7.20940 39.12840
1.66490 0.00000 41.48290
6.65980 0.00000 41.48290
4.16230 1.44190 41.48290
9.15720 1.44190 41.48290
6.65980 2.88380 41.48290
11.65460 2.88380 41.48290
4.16230 4.32560 41.48290
9.15720 4.32560 41.48290
6.65980 5.76750 41.48290
11.65460 5.76750 41.48290
9.15720 7.20940 41.48290
14.15200 7.20940 41.48290
3.32990 0.00000 43.83750
8.32470 0.00000 43.83750
5.82730 1.44190 43.83750
10.82210 1.44190 43.83750
8.32470 2.88380 43.83750
13.31950 2.88380 43.83750
5.82730 4.32560 43.83750
10.82210 4.32560 43.83750
8.32470 5.76750 43.83750
13.31950 5.76750 43.83750
10.82210 7.20940 43.83750
15.81690 7.20940 43.83750
0.00000 0.00000 46.19210
4.99480 0.00000 46.19210
2.49740 1.44190 46.19210
7.49220 1.44190 46.19210
4.99480 2.88380 46.19210
9.98960 2.88380 46.19210
2.49740 4.32560 46.19210
7.49220 4.32560 46.19210
4.99480 5.76750 46.19210
9.98960 5.76750 46.19210
7.49220 7.20940 46.19210
12.48700 7.20940 46.19210
ntypat 5
znucl 1 6 7 16 79
typat
5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
5 5 5 5 5 5 5 5 5 5 5 5 1 2 2 1 2 3 2 1
2 1 2 4 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5
# Geometrical relaxation
ionmov 0