Total energy, geometry optimization, DFT+U, spin....
Moderator: bguster
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horsfielda
- Posts: 7
- Joined: Mon Apr 05, 2010 5:20 pm
Post
by horsfielda » Mon Feb 12, 2018 10:10 pm
I have compiled abinit with libxc. When I try to run the calculation with B3LYP
ixc -402
and no symmetry
nsym 1
symrel 1 0 0 0 1 0 0 0 1
tnons 0 0 0
the run stops almost immediately and I get the following output:
symlatt : the Bravais lattice is aP (primitive triclinic)
symspgr : spgroup= 1 P1 (=C1^1)
ingeo : angdeg(1:3)= 90.00000000 90.00000000 119.99998843
At line 1332 of file invars2.F90
Fortran runtime error: Expected INTEGER for item 3 in formatted transfer, got CHARACTER
(a,i8,i5)
^
Error termination. Backtrace:
At line 1332 of file invars2.F90
Fortran runtime error: Expected INTEGER for item 3 in formatted transfer, got CHARACTER
(a,i8,i5)
^
Error termination. Backtrace:
invars2: take the default value of fband= 5.00000000E-01
Is this a bug? Or am I doing something wrong?
Andrew Horsfield
Department of Materials
Imperial College London
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ebousquet
- Posts: 469
- Joined: Tue Apr 19, 2011 11:13 am
- Location: University of Liege, Belgium
Post
by ebousquet » Mon Feb 19, 2018 11:10 am
Dear Andrew,
Sounds like it is looking for a number at some place in the input but found a character instead.
Could you show us your input file in case you don't see the trouble?
Best wishes,
Eric
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cespejo
- Posts: 21
- Joined: Fri Feb 26, 2010 8:12 pm
Post
by cespejo » Mon May 28, 2018 9:25 pm
Hello Andrew and Eric, I'm just getting the same behaviour. I know that for hybrid functionals like B3LYP one needs to run a GGA calculation previous to the B3LYP, here is my input file:
Code: Select all
# Ethanol6-Water
#########################################################
ndtset 2
#########################################################
# First dataset: SCF
#########################################################
nstep 200
toldfe 1.0e-12
kptopt 0 # 3ption for the automatic generation of k points
nkpt 1
kpt 0.0 0.0 0.0
prtden 1
nband 88
iscf1 17
iscf2 2
#########################################################
# Data common to all datasets
#########################################################
#Definition of the unit cell
acell 16 16 16 angstr
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
chksymbreak 0
chkprim 0
#Definition of the atom types
ntypat 3
znucl 1 6 8
#Definition of the atoms
natom 57
typat
3 1 2 2 1 1 1 1 1 3 1 2 2 1 1 1 1 1 3 1 2 1 1 2 1 1 1 3 1 2 2 1 1 1 1 1 3 1 1 3 1 2 2 1 1 1 1 1 3 2 2 1 1 1 1 1 1
xangst
2.36900 -1.30200 -1.19900
1.47600 -1.03100 -1.54700
3.37100 -0.48100 -1.80600
4.73200 -0.88200 -1.25900
5.52100 -0.27200 -1.71400
4.93700 -1.93600 -1.47800
4.77100 -0.74500 -0.17300
3.16800 0.57900 -1.59000
3.33900 -0.61100 -2.89600
-4.82000 -0.22000 0.74900
-4.94800 0.49800 1.38800
-4.02000 -1.25200 1.36200
-2.77600 -0.70000 2.04100
-2.17300 -1.52200 2.44700
-2.16200 -0.12700 1.33900
-3.04400 -0.04700 2.88300
-3.75400 -1.92100 0.53900
-4.64500 -1.81600 2.06800
2.19400 -0.97700 1.47600
2.29700 -1.13300 0.49900
1.23500 -1.91300 1.98000
0.26200 -1.74400 1.49700
1.12200 -1.68500 3.04500
1.68400 -3.35600 1.77900
2.64100 -3.53500 2.28100
0.93900 -4.05000 2.18800
1.80900 -3.57600 0.71300
1.28700 1.55300 1.63200
1.64600 0.62500 1.62500
2.32000 2.45100 1.22200
1.90800 3.87100 1.57200
2.67600 4.58500 1.25100
0.96700 4.13700 1.07700
1.76400 3.97300 2.65300
3.25700 2.18800 1.73200
2.49200 2.35600 0.13800
-3.89400 0.58400 -1.77100
-4.65200 0.55900 -2.37300
-4.24500 0.31600 -0.89300
-0.82400 1.22400 -0.03900
-0.06300 1.41100 0.57000
-1.38000 2.45700 -0.51700
-0.49500 3.12200 -1.56800
0.48900 3.37900 -1.15900
-0.96400 4.04700 -1.92900
-0.34800 2.45300 -2.42200
-1.54400 3.13100 0.33600
-2.35000 2.19700 -0.94700
-0.03500 -0.44800 -2.01400
-1.08300 -1.39000 -2.28300
-1.17600 -2.46800 -1.20700
-0.34000 0.17100 -1.30100
-0.23200 -3.02000 -1.11800
-1.40300 -2.01900 -0.23400
-1.97200 -3.18400 -1.44800
-0.84400 -1.83800 -3.25400
-2.03300 -0.85100 -2.37200
#Definition of the planewave basis set
ecut 20 Ha
ecutsm 0.5 Ha #
enunit 1
ixc1 14
ixc2 -402
wfoptalg 4
getden -1
diemac 1.5
diemix 0.5
autoparal1 2
paral_kgb2 0
These are the lines of invars2.F90 related to the error:
Code: Select all
if (dtset%ixc<0) then ! libXC: metaGGA and hybrid functionals
dtset%xclevel=1
do isiz=1,2
if (isiz==1) ii=-dtset%ixc/1000
if (isiz==2) ii=-dtset%ixc-ii*1000
jj=libxc_functionals_family_from_id(ii)
if (jj==XC_FAMILY_GGA .or.jj==XC_FAMILY_MGGA) dtset%xclevel=2
if (jj==XC_FAMILY_HYB_GGA.or.jj==XC_FAMILY_HYB_MGGA) then
dtset%xclevel=2 ; dtset%usefock=1
if (.not.libxc_functionals_gga_from_hybrid(hybrid_id=ii)) then
write(message, '(a,i8,i5)' )&
& 'ixc=',dtset%ixc,' (libXC hybrid functional) is presently not allowed with',ch10,&
& 'Norm-Conserving PseudoPotentials.',ch10,&
& 'Action: try another hybrid functional or use PAW.'
MSG_ERROR(message)
end if
end if
end do
end if
However this error message is not displayed...Thanks in advance!
Cheers,
Camilo
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cespejo
- Posts: 21
- Joined: Fri Feb 26, 2010 8:12 pm
Post
by cespejo » Wed Jun 06, 2018 6:37 pm
Hi, well it seems that support for hybrid functionals was active only with PAWs, however in the last version of Abinit hybrid functionals now work with NC pseudos.
Plase check these tests: libxc[68-74]
Cheers,
Camilo.