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- From: Hana Milani <hana.milani@yahoo.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] nband and pseudopotential
- Date: Mon, 22 Dec 2008 06:10:17 -0800 (PST)
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here's a part of the log:
ETOT 661 -127.51069897233
0.000E+00 8.189E-09 0.000E+00
scfcv3: in loop continue -P-0000
leave_test : synchronization done...
vtorho3: loop on k-points and spins done in parallel
vtorho3 : MPI_ALLREDUCE, buffer of size 1609976 bytes
and here's the input:
ndtset 3
# Set 1 : Initial self-consistent run
iscf1 7
kptopt1 1
tolvrs1 1.0d-18
# Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and
# Born effective charges in dataset 3
getwfk2 -1
iscf2 -3
kptopt2 2
nqpt2 1
qpt2 0 0 0
rfelfd2 2
rfdir2 1 1 1
tolwfr2 1.0d-22
# Set 3 : response-function calculations for all needed perturbations
getddk3 -1
getwfk3 -2
iscf3 5
kptopt3 2
nqpt3 1
qpt3 0 0 0
rfphon3 1
rfatpol3 1 4
rfstrs3 3
rfdir3 1 1 1
tolvrs3 1.0d-8
#Common input data
# acell COPY RELAXED RESULT FROM PREVIOUS CALCULATION
acell 6.0445485226E+00 6.0445485226E+00 9.7636050422E+00 Bohr
rprim sqrt(0.75) 0.5 0.0
-sqrt(0.75) 0.5 0.0
0.0 0.0 1.0
#Definition of the atom types and atoms
ntypat 2
znucl 30 8
natom 4
typat 1 1 2 2
#Starting approximation for atomic positions in REDUCED coordinates
#based on ideal tetrahedral bond angles
# xred COPY RELAXED RESULT FROM PREVIOUS CALCULATION
# Here is a set of default values, for automatic testing :
suppress it and fill the previous line
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7862954147E-01
6.6666666667E-01 3.3333333333E-01 8.7862954147E-01
#Gives the number of bands, explicitely (do not take the default)
nband 22
#Definition of the plane wave basis set
ecut 60
ecutsm
0.5
#Definition of the k-point grid
kptopt 1
kptrlatt 6 0 0
0 6 0
0 0 3
nshiftk 1
shiftk 0.0 0.0 0.5
- [abinit-forum] nband and pseudopotential, Hana Milani, 12/18/2008
- Re: [abinit-forum] nband and pseudopotential, Aldo Humberto Romero, 12/18/2008
- Re: [abinit-forum] nband and pseudopotential, lan haiping, 12/18/2008
- Re: [abinit-forum] nband and pseudopotential, Hana Milani, 12/18/2008
- Re: [abinit-forum] nband and pseudopotential, matthieu verstraete, 12/20/2008
- Re: [abinit-forum] nband and pseudopotential, sara yazdani, 12/20/2008
- Re: [abinit-forum] nband and pseudopotential, matthieu verstraete, 12/22/2008
- Re: [abinit-forum] nband and pseudopotential, sara yazdani, 12/20/2008
- Re: [abinit-forum] nband and pseudopotential, matthieu verstraete, 12/20/2008
- Re: [abinit-forum] nband and pseudopotential, Hana Milani, 12/18/2008
- <Possible follow-up(s)>
- [abinit-forum] nband and pseudopotential, Hana Milani, 12/18/2008
- Re: [abinit-forum] nband and pseudopotential, Hana Milani, 12/22/2008
- Re: [abinit-forum] nband and pseudopotential, matthieu verstraete, 12/22/2008
- Re: [abinit-forum] nband and pseudopotential, Hana Milani, 12/22/2008
- Re: [abinit-forum] nband and pseudopotential, Aldo Humberto Romero, 12/22/2008
- Re: [abinit-forum] nband and pseudopotential, Hana Milani, 12/22/2008
- Re: [abinit-forum] nband and pseudopotential, Aldo Humberto Romero, 12/22/2008
- Re: [abinit-forum] nband and pseudopotential, Hana Milani, 12/22/2008
- Re: [abinit-forum] nband and pseudopotential, matthieu verstraete, 12/22/2008
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