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- From: "Anil Yadav" <anil5784@gmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] Problem with mixalch
- Date: Mon, 13 Oct 2008 23:28:02 +0530
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Dear all,
I am trying to relax a solid solution of (CaTiO3)0.9(NaNbO3)0.1.
While running the abinip, I am getting following error:
pspini: BUG -
Problem with the alchemical pseudopotentials : ilmn>lmnmax.
Action : contact ABINIT group.
It would be very kind if somebody would help me out in solving this problem.
I am pasting the input and log file below.
Thanks
Anil
The input file for this is:
********************************************************************
ecut 40.0
ngkpt 4 4 3
acell 10.161 10.27630 14.43560
ionmov 2
ntime 50
tolmxf 1.0e-6
kptopt 2
tolvrs 1.0d-18
iscf 5
nstep 100
rprim
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
npsp 5
znucl 8 20 11 41 22
ntypat 3
ntypalch 2
ntyppure 1
algalch 1 1
mixalch 0.90 0.10 0.00 0.00
0.00 0.00 0.10 0.90
natom 20
typat 2 2 2 2 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1
xred
0.00600 0.53500 0.25000
0.50600 0.96500 0.75000
0.99400 0.46500 0.75000
0.49400 0.03500 0.25000
0.00000 0.00000 0.00000
0.50000 0.50000 0.00000
0.00000 0.00000 0.50000
0.50000 0.50000 0.50000
0.92900 0.98500 0.25000
0.20900 0.03700 0.53900
0.42900 0.51500 0.75000
0.70900 0.46300 0.46100
0.07100 0.01500 0.75000
0.79100 0.96300 0.03900
0.57100 0.48500 0.25000
0.29100 0.53700 0.96100
0.79100 0.96300 0.46100
0.29100 0.53700 0.53900
0.20900 0.03700 0.96100
0.70900 0.46300 0.03900
nband 80
ixc 1
diemac 9.0
****************************************************************************
Log file is
***************************************************************************
ABINIT
Give name for formatted input file:
grtCR.in
Give name for formatted output file:
grtCR.out
Give root name for generic input files:
grtCRi
Give root name for generic output files:
grtCRo
Give root name for generic temporary files:
grtCR
-P-0000 leave_test : synchronization done...
-P-0003 leave_test : synchronization done...
-P-0002 leave_test : synchronization done...
-P-0001 leave_test : synchronization done...
-P-0004 leave_test : synchronization done...
-P-0009 leave_test : synchronization done...
.Version 5.3.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel computer)
.Copyright (C) 1998-2007 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Sun 12 Oct 2008.
- input file -> grtCR.in
- output file -> grtCR.out
- root for input files -> grtCRi
- root for output files -> grtCRo
instrng : 84 lines of input have been read
-P-0005 leave_test : synchronization done...
-P-0006 leave_test : synchronization done...
-P-0007 leave_test : synchronization done...
-P-0010 leave_test : synchronization done...
-P-0008 leave_test : synchronization done...
-P-0011 leave_test : synchronization done...
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is ../pseudo/8o.phoney_mod
read the values zionpsp= 6.0 , pspcod= 5 , lmax= 1
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is ../pseudo/ca.fhi
read the values zionpsp= 10.0 , pspcod= 6 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 3 , psp file is ../pseudo/na.pot
read the values zionpsp= 9.0 , pspcod= 6 , lmax= 1
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 4 , psp file is ../pseudo/nb.fhi
read the values zionpsp= 13.0 , pspcod= 6 , lmax= 2
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 5 , psp file is ../pseudo/22ti.psp_mod
read the values zionpsp= 12.0 , pspcod= 4 , lmax= 2
iofn2 : deduce mpsang = 3, n1xccc = 0.
-P-0000 leave_test : synchronization done...
invars1m : enter jdtset= 0
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symspgr : the symmetry operation no. 2 is an inversion
symaxes : the symmetry operation no. 3 is a 2_1-axis
symplanes : the symmetry operation no. 4 is an n plane
symaxes : the symmetry operation no. 5 is a 2_1-axis
symplanes : the symmetry operation no. 6 is a mirror plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is an a,b, or c plane
symspgr : spgroup= 62 Pn m a (=D2h^16)
getkgrid : length of smallest supercell vector (bohr)= 4.064400E+01
Simple Lattice Grid
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: exit
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 2 and mkmem = 24, ground state wf handled in core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 2 and mkqmem = 24, ground state wf handled in core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 2 and mk1mem = 24, ground state wf handled in core.
Resetting mk1mem to nkpt_me to save memory space.
Symmetries : space group Pn m a (# 62); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 4.064400E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
For input ecut= 4.000000E+01 best grid ngfft= 60 60 90
max ecut= 4.205704E+01
getng: value of mgfft= 90 and nfft= 324000
getng: values of ngfft(4),ngfft(5),ngfft(6) 61 61 90
getmpw: optimal value of mpw= 18226
getdim_nloc : deduce lmnmax = 13, lnmax = 5,
lmnmaxso= 13, lnmaxso= 5.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 5 ixc = 1
lmnmax = 5 lnmax = 5 mband = 80 mffmem = 1
P mgfft = 90 mkmem = 2 mpssoang= 3 mpw = 18226
mqgrid = 3001 natom = 20 nfft = 324000 nkpt = 24
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 8 n1xccc = 0 ntypat = 3 occopt = 1
================================================================================
P This job should need less than 128.864 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 533.967 Mbytes ; DEN or POT disk file : 2.474 Mbytes.
================================================================================
Biggest array : cg(disk), with 44.4991 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 44.499 Mbytes, for testing purposes.
memana : allocated 128.864 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.0161000000E+01 1.0276300000E+01 1.4435600000E+01 Bohr
algalch 1 1
amu 1.59994000E+01 3.83691768E+01 5.23826380E+01
diemac 9.00000000E+00
ecut 4.00000000E+01 Hartree
ionmov 2
iscf 5
kpt 1.25000000E-01 1.25000000E-01 1.66666667E-01
3.75000000E-01 1.25000000E-01 1.66666667E-01
-3.75000000E-01 1.25000000E-01 1.66666667E-01
-1.25000000E-01 1.25000000E-01 1.66666667E-01
1.25000000E-01 3.75000000E-01 1.66666667E-01
3.75000000E-01 3.75000000E-01 1.66666667E-01
-3.75000000E-01 3.75000000E-01 1.66666667E-01
-1.25000000E-01 3.75000000E-01 1.66666667E-01
1.25000000E-01 -3.75000000E-01 1.66666667E-01
3.75000000E-01 -3.75000000E-01 1.66666667E-01
-3.75000000E-01 -3.75000000E-01 1.66666667E-01
-1.25000000E-01 -3.75000000E-01 1.66666667E-01
1.25000000E-01 -1.25000000E-01 1.66666667E-01
3.75000000E-01 -1.25000000E-01 1.66666667E-01
-3.75000000E-01 -1.25000000E-01 1.66666667E-01
-1.25000000E-01 -1.25000000E-01 1.66666667E-01
1.25000000E-01 1.25000000E-01 5.00000000E-01
3.75000000E-01 1.25000000E-01 5.00000000E-01
-3.75000000E-01 1.25000000E-01 5.00000000E-01
-1.25000000E-01 1.25000000E-01 5.00000000E-01
1.25000000E-01 3.75000000E-01 5.00000000E-01
3.75000000E-01 3.75000000E-01 5.00000000E-01
-3.75000000E-01 3.75000000E-01 5.00000000E-01
-1.25000000E-01 3.75000000E-01 5.00000000E-01
kptrlen 4.06440000E+01
kptopt 2
kptrlatt 4 0 0 0 4 0 0 0 3
mixalch 9.00000000E-01 1.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
1.00000000E-01 9.00000000E-01
P mkmem 2
natom 20
nband 80
ngfft 60 60 90
nkpt 24
npsp 5
nstep 100
nsym 8
ntime 50
ntypalch 2
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 62
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.5000000 0.5000000 0.0000000 0.5000000 0.5000000 0.0000000
tolmxf 1.00000000E-06
tolvrs 1.00000000E-18
typat 2 2 2 2 3 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1
wtk 0.04167 0.04167 0.04167 0.04167 0.04167 0.04167
0.04167 0.04167 0.04167 0.04167 0.04167 0.04167
0.04167 0.04167 0.04167 0.04167 0.04167 0.04167
0.04167 0.04167 0.04167 0.04167 0.04167 0.04167
xangst 3.2261817834E-02 2.9093213177E+00 1.9097476361E+00
2.7207466373E+00 5.2476543393E+00 5.7292429082E+00
5.3447078211E+00 2.5286624537E+00 5.7292429082E+00
2.6562230016E+00 1.9032943200E-01 1.9097476361E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6884848195E+00 2.7189918857E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.8194952721E+00
2.6884848195E+00 2.7189918857E+00 3.8194952721E+00
4.9952047946E+00 5.3564140148E+00 1.9097476361E+00
1.1237866545E+00 2.0120539954E-01 4.1174159033E+00
2.3067199751E+00 2.8005616422E+00 5.7292429082E+00
3.8122714740E+00 2.5177864861E+00 3.5215746409E+00
3.8176484436E-01 8.1569756570E-02 5.7292429082E+00
4.2531829844E+00 5.2367783718E+00 2.9792063122E-01
3.0702496638E+00 2.6374221291E+00 1.9097476361E+00
1.5646981649E+00 2.9201972852E+00 7.3410699130E+00
4.2531829844E+00 5.2367783718E+00 3.5215746409E+00
1.5646981649E+00 2.9201972852E+00 4.1174159033E+00
1.1237866545E+00 2.0120539954E-01 7.3410699130E+00
3.8122714740E+00 2.5177864861E+00 2.9792063122E-01
xcart 6.0966000000E-02 5.4978205000E+00 3.6089000000E+00
5.1414660000E+00 9.9166295000E+00 1.0826700000E+01
1.0100034000E+01 4.7784795000E+00 1.0826700000E+01
5.0195340000E+00 3.5967050000E-01 3.6089000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0805000000E+00 5.1381500000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 7.2178000000E+00
5.0805000000E+00 5.1381500000E+00 7.2178000000E+00
9.4395690000E+00 1.0122155500E+01 3.6089000000E+00
2.1236490000E+00 3.8022310000E-01 7.7807884000E+00
4.3590690000E+00 5.2922945000E+00 1.0826700000E+01
7.2041490000E+00 4.7579269000E+00 6.6548116000E+00
7.2143100000E-01 1.5414450000E-01 1.0826700000E+01
8.0373510000E+00 9.8960769000E+00 5.6298840000E-01
5.8019310000E+00 4.9840055000E+00 3.6089000000E+00
2.9568510000E+00 5.5183731000E+00 1.3872611600E+01
8.0373510000E+00 9.8960769000E+00 6.6548116000E+00
2.9568510000E+00 5.5183731000E+00 7.7807884000E+00
2.1236490000E+00 3.8022310000E-01 1.3872611600E+01
7.2041490000E+00 4.7579269000E+00 5.6298840000E-01
xred 6.0000000000E-03 5.3500000000E-01 2.5000000000E-01
5.0600000000E-01 9.6500000000E-01 7.5000000000E-01
9.9400000000E-01 4.6500000000E-01 7.5000000000E-01
4.9400000000E-01 3.5000000000E-02 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
9.2900000000E-01 9.8500000000E-01 2.5000000000E-01
2.0900000000E-01 3.7000000000E-02 5.3900000000E-01
4.2900000000E-01 5.1500000000E-01 7.5000000000E-01
7.0900000000E-01 4.6300000000E-01 4.6100000000E-01
7.1000000000E-02 1.5000000000E-02 7.5000000000E-01
7.9100000000E-01 9.6300000000E-01 3.9000000000E-02
5.7100000000E-01 4.8500000000E-01 2.5000000000E-01
2.9100000000E-01 5.3700000000E-01 9.6100000000E-01
7.9100000000E-01 9.6300000000E-01 4.6100000000E-01
2.9100000000E-01 5.3700000000E-01 5.3900000000E-01
2.0900000000E-01 3.7000000000E-02 9.6100000000E-01
7.0900000000E-01 4.6300000000E-01 3.9000000000E-02
ziontypat 6.00000000E+00 9.90000000E+00 1.21000000E+01
znucl 8.00000 20.00000 11.00000 41.00000 22.00000
================================================================================
-P-0000 leave_test : synchronization done...
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
-P-0000
-P-0000 ================================================================================
-P-0000 == DATASET 1 ==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size ( 3
) of the index ( 1 ) differs from its standard size ( 2 )
dtsetcopy : this could be a bug
dtsetcopy : copying area kberry the actual size ( 20
) of the index ( 2 ) differs from its standard size ( 1 )
dtsetcopy : this could be a bug
dtsetcopy : copying area nband the actual size ( 24
) of the index ( 1 ) differs from its standard size ( 1 )
dtsetcopy : this could be a bug
dtsetcopy : copying area mixalch the actual size ( 5
) of the index ( 1 ) differs from its standard size ( 4 )
dtsetcopy : this could be a bug
dtsetcopy : copying area mixalch the actual size ( 3
) of the index ( 2 ) differs from its standard size ( 2 )
dtsetcopy : this could be a bug
dtsetcopy : copying area shiftk the actual size ( 8
) of the index ( 2 ) differs from its standard size ( 1 )
dtsetcopy : this could be a bug
getdim_nloc : deduce lmnmax = 13, lnmax = 5,
lmnmaxso= 13, lnmaxso= 5.
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: exit
Unit cell volume ucvol= 1.5073290E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 60 60 90
ecut(hartree)= 40.000 => boxcut(ratio)= 2.05078
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
- pspatm: opening atomic psp file ../pseudo/8o.phoney_mod
Compromise psp for oxygen with rc=1.5 ec=25 double reference
8.00000 6.00000 980710 znucl, zion, pspdat
5 3 1 1 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
pspatm: WARNING -
Pseudopotential file pspxc= 3,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
0.000 0.031 r1 and al (Hamman grid)
0 0.000 0.000 2 1.4915765 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 0 1.4915765 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm: epsatm= 1.43569736
--- l ekb(1:nproj) -->
0 5.763361 -1.798421
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../pseudo/ca.fhi
OPIUM generated Ca potential
20.00000 10.00000 80107 znucl, zion, pspdat
6 2 2 0 1122 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
pspatm: WARNING -
Pseudopotential file pspxc= 2,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm: epsatm= 21.69117424
--- l ekb(1:nproj) -->
1 -3.273116
2 -4.848443
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../pseudo/na.pot
fhi98PP : OPT-type
11.00000 9.00000 2002 znucl, zion, pspdat
6 2 1 0 1201 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
pspatm: WARNING -
Pseudopotential file pspxc= 2,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
No XC core correction.
1.011061 amesh (Hamman grid)
pspatm: epsatm= 6.82443167
--- l ekb(1:nproj) -->
1 -3.607946
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../pseudo/nb.fhi
OPIUM generated Nb potential
41.00000 13.00000 60306 znucl, zion, pspdat
6 2 2 0 1140 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
pspatm: WARNING -
Pseudopotential file pspxc= 2,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
pspatm: epsatm= 35.36758468
--- l ekb(1:nproj) -->
1 -8.871512
2 -5.967291
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../pseudo/22ti.psp_mod
Titane.ion 3s2.3p6.4s0.3d2 rcd=1.65, rcs=rc0=1.25, ecut 32/54
22.00000 12.00000 940000 znucl, zion, pspdat
4 3 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
pspatm: WARNING -
Pseudopotential file pspxc= 3,
not equal to input ixc= 1.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.
0 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.6491622 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm: epsatm= 4.67708954
--- l ekb(1:nproj) -->
0 9.517316 -2.344682
1 5.011406 -0.741179
pspatm: atomic psp has been read and splines computed
pspini: BUG -
Problem with the alchemical pseudopotentials : ilmn>lmnmax.
Action : contact ABINIT group.
.Delivered 5 WARNINGs and 0 COMMENTs to log file.
-P-0000
-P-0000 leave_new : decision taken to exit ...
srun: error: n7: task[4-7]: Exited with exit code 1
srun: Terminating job
*******************************************************************************************************
Anil Kumar
Theoretical Sciences Unit,
JNCASR, Bangalore - 560064
India
- [abinit-forum] Problem with mixalch, Anil Yadav, 10/13/2008
- Re: [abinit-forum] Problem with mixalch, Masayoshi Mikami, 10/14/2008
- Re: [abinit-forum] Problem with mixalch, Anil Yadav, 10/14/2008
- Re: Re: [abinit-forum] Problem with mixalch, Masayoshi Mikami, 10/14/2008
- Re: [abinit-forum] Problem with mixalch, Anil Yadav, 10/14/2008
- Re: [abinit-forum] Problem with mixalch, Masayoshi Mikami, 10/14/2008
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