The ABINIT Users Mailing List ( CLOSED )

[Marty Blaber <martin.blaber@gmail.com>]

Hi,

I've been trying to perform an electron-phonon transport calculation
on a 2 atom CsCl metallic system on a 16^3 kptrlatt with 35 qpoints.
To perform the transport calculation we must set the tkeepbands to 1
to keep all of the gkk bands in memory.  Is this really necessary? My
calculations need ~100GB of memory (As I have only 32 GB at the
moment, the system pages awfully.)
Is there a solution to this problem, my system isn't that big... am I
missing something obvious/asking a stupid question?
My anddb/abinit inputs are below.

Any advice would be appreciated.

Cheers,
Marty

p.s. Using abinip 5.6.4 for GS + Pert, tried anaddb 564 and 573

############################################################
ANADDB.IN
############################################################
# turn on calculation of the electron-phonon quantities
elphflag 1
ifltransport 1
tkeepbands 1
doscalprod 1
#gkqwrite 1

# Path in reciprocal space along which the phonon linewidths
#  and band structure will be calculated
nqpath 1
qpath
  0.0   0.0   0.0
  0.0   1/2   0.0
  0.0   1     0.0
  0.0   1/2   0.0
  1/2   1/2   0.0
  0.0   1/2   1/2
  1/2   1/2   1/2
  1/2   0.0   0.0

# Irrelevant
mustar 0.136

# Minimalistic qpoint grid
ngqpt 8 8 8
nqshft 1
q1shft 0.0 0.0 0.0

nshiftk 1
shiftk  0.0  0.0  0.0
kptrlatt 16 0 0   0 16 0   0 0 16
telphint 1

#  impose acoustic sum rule in a symmetric way
asr 2
dipdip 1

#  bravais lattice necessary
brav 1

#
ifcflag 1
ifcana 1
#  ifc for all atoms?
natifc 0
atifc 1 2 3

#  print dielectric matrix with freq dependence
dieflag 0

#  print out eigenvectors and symmetrize dyn matrix
eivec 1

#Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 1
qph1l
      0.0000  0.0000  0.0000  1

symdynmat 0

############################################################
/ANADDB.IN
############################################################


############################################################
ABINIT.IN
############################################################
###########################################################
#   Welcome to Marty Blaber's Abinit - EP Coupling input
#   file generator
#   Usage: python ab-build-ep-calc.py {qpoint file}
###########################################################
# File    =  qp.list
# nLines =  17
# headerLines =  12
# nqp =  5

# File built on  2009-03-23 10:43:29.835767  by Martin G Blaber's
abinit EP coupling input file generator

#+**********************+
#| DATASETS             |
#+**********************+

# Number of datasets =  36
#ndtset     35
#jdtset     2 3 4 5 6 7 8   9 10 11 12 13 14 15   16 17 18 19 20 21 22
  23 24 25 26 27 28 29   30 31 32 33 34 35 36
#ndtset      19
#jdtset      18 19 20 21 22   23 24 25 26 27 28 29   30 31 32 33 34 35 36
ndtset      6
jdtset      31 32 33 34 35 36

#DATASET 1 - Ground State
iscf      3
kptopt1   3
tolwfr1   1.0d-18
prtden1   1
nline1    8

#ds = 2 qp(0) =0.375 0.25 0.0
iscf2    -3                            tolwfr2  1.0d-14 getden2  1
        kptopt2  3 nqpt2  1 qpt2   0.375 0.25 0.0
rfatpol3  1 1 rfdir3  1 0 0 rfphon3  1 tolvrs3   1.0e-5 getwfk3  1
getwfq3   2 kptopt3  3 nqpt3  1 qpt3   0.375 0.25 0.0
rfatpol4  1 1 rfdir4  0 1 0 rfphon4  1 tolvrs4   1.0e-5 getwfk4  1
getwfq4   2 kptopt4  3 nqpt4  1 qpt4   0.375 0.25 0.0
rfatpol5  1 1 rfdir5  0 0 1 rfphon5  1 tolvrs5   1.0e-5 getwfk5  1
getwfq5   2 kptopt5  3 nqpt5  1 qpt5   0.375 0.25 0.0
rfatpol6  2 2 rfdir6  1 0 0 rfphon6  1 tolvrs6   1.0e-5 getwfk6  1
getwfq6   2 kptopt6  3 nqpt6  1 qpt6   0.375 0.25 0.0
rfatpol7  2 2 rfdir7  0 1 0 rfphon7  1 tolvrs7   1.0e-5 getwfk7  1
getwfq7   2 kptopt7  3 nqpt7  1 qpt7   0.375 0.25 0.0
rfatpol8  2 2 rfdir8  0 0 1 rfphon8  1 tolvrs8   1.0e-5 getwfk8  1
getwfq8   2 kptopt8  3 nqpt8  1 qpt8   0.375 0.25 0.0

#ds = 9 qp(1) =0.5 0.25 0.0
iscf9    -3                            tolwfr9  1.0d-14 getden9  1
        kptopt9  3 nqpt9  1 qpt9   0.5 0.25 0.0
rfatpol10  1 1 rfdir10  1 0 0 rfphon10  1 tolvrs10   1.0e-5 getwfk10
1 getwfq10   9 kptopt10  3 nqpt10  1 qpt10   0.5 0.25 0.0
rfatpol11  1 1 rfdir11  0 1 0 rfphon11  1 tolvrs11   1.0e-5 getwfk11
1 getwfq11   9 kptopt11  3 nqpt11  1 qpt11   0.5 0.25 0.0
rfatpol12  1 1 rfdir12  0 0 1 rfphon12  1 tolvrs12   1.0e-5 getwfk12
1 getwfq12   9 kptopt12  3 nqpt12  1 qpt12   0.5 0.25 0.0
rfatpol13  2 2 rfdir13  1 0 0 rfphon13  1 tolvrs13   1.0e-5 getwfk13
1 getwfq13   9 kptopt13  3 nqpt13  1 qpt13   0.5 0.25 0.0
rfatpol14  2 2 rfdir14  0 1 0 rfphon14  1 tolvrs14   1.0e-5 getwfk14
1 getwfq14   9 kptopt14  3 nqpt14  1 qpt14   0.5 0.25 0.0
rfatpol15  2 2 rfdir15  0 0 1 rfphon15  1 tolvrs15   1.0e-5 getwfk15
1 getwfq15   9 kptopt15  3 nqpt15  1 qpt15   0.5 0.25 0.0

#ds = 16 qp(2) =0.375 0.375 0.0
iscf16    -3                            tolwfr16  1.0d-14 getden16  1
           kptopt16  3 nqpt16  1 qpt16   0.375 0.375 0.0
rfatpol17  1 1 rfdir17  1 0 0 rfphon17  1 tolvrs17   1.0e-5 getwfk17
1 getwfq17   16 kptopt17  3 nqpt17  1 qpt17   0.375 0.375 0.0
rfatpol18  1 1 rfdir18  0 1 0 rfphon18  1 tolvrs18   1.0e-5 getwfk18
1 getwfq18   16 kptopt18  3 nqpt18  1 qpt18   0.375 0.375 0.0
rfatpol19  1 1 rfdir19  0 0 1 rfphon19  1 tolvrs19   1.0e-5 getwfk19
1 getwfq19   16 kptopt19  3 nqpt19  1 qpt19   0.375 0.375 0.0
rfatpol20  2 2 rfdir20  1 0 0 rfphon20  1 tolvrs20   1.0e-5 getwfk20
1 getwfq20   16 kptopt20  3 nqpt20  1 qpt20   0.375 0.375 0.0
rfatpol21  2 2 rfdir21  0 1 0 rfphon21  1 tolvrs21   1.0e-5 getwfk21
1 getwfq21   16 kptopt21  3 nqpt21  1 qpt21   0.375 0.375 0.0
rfatpol22  2 2 rfdir22  0 0 1 rfphon22  1 tolvrs22   1.0e-5 getwfk22
1 getwfq22   16 kptopt22  3 nqpt22  1 qpt22   0.375 0.375 0.0

#ds = 23 qp(3) =0.5 0.375 0.0
iscf23    -3                            tolwfr23  1.0d-14 getden23  1
           kptopt23  3 nqpt23  1 qpt23   0.5 0.375 0.0
rfatpol24  1 1 rfdir24  1 0 0 rfphon24  1 tolvrs24   1.0e-5 getwfk24
1 getwfq24   23 kptopt24  3 nqpt24  1 qpt24   0.5 0.375 0.0
rfatpol25  1 1 rfdir25  0 1 0 rfphon25  1 tolvrs25   1.0e-5 getwfk25
1 getwfq25   23 kptopt25  3 nqpt25  1 qpt25   0.5 0.375 0.0
rfatpol26  1 1 rfdir26  0 0 1 rfphon26  1 tolvrs26   1.0e-5 getwfk26
1 getwfq26   23 kptopt26  3 nqpt26  1 qpt26   0.5 0.375 0.0
rfatpol27  2 2 rfdir27  1 0 0 rfphon27  1 tolvrs27   1.0e-5 getwfk27
1 getwfq27   23 kptopt27  3 nqpt27  1 qpt27   0.5 0.375 0.0
rfatpol28  2 2 rfdir28  0 1 0 rfphon28  1 tolvrs28   1.0e-5 getwfk28
1 getwfq28   23 kptopt28  3 nqpt28  1 qpt28   0.5 0.375 0.0
rfatpol29  2 2 rfdir29  0 0 1 rfphon29  1 tolvrs29   1.0e-5 getwfk29
1 getwfq29   23 kptopt29  3 nqpt29  1 qpt29   0.5 0.375 0.0

#ds = 30 qp(4) =0.5 0.5 0.0
iscf30    -3                            tolwfr30  1.0d-14 getden30  1
           kptopt30  3 nqpt30  1 qpt30   0.5 0.5 0.0
rfatpol31  1 1 rfdir31  1 0 0 rfphon31  1 tolvrs31   1.0e-5 getwfk31
1 getwfq31   30 kptopt31  3 nqpt31  1 qpt31   0.5 0.5 0.0
rfatpol32  1 1 rfdir32  0 1 0 rfphon32  1 tolvrs32   1.0e-5 getwfk32
1 getwfq32   30 kptopt32  3 nqpt32  1 qpt32   0.5 0.5 0.0
rfatpol33  1 1 rfdir33  0 0 1 rfphon33  1 tolvrs33   1.0e-5 getwfk33
1 getwfq33   30 kptopt33  3 nqpt33  1 qpt33   0.5 0.5 0.0
rfatpol34  2 2 rfdir34  1 0 0 rfphon34  1 tolvrs34   1.0e-5 getwfk34
1 getwfq34   30 kptopt34  3 nqpt34  1 qpt34   0.5 0.5 0.0
rfatpol35  2 2 rfdir35  0 1 0 rfphon35  1 tolvrs35   1.0e-5 getwfk35
1 getwfq35   30 kptopt35  3 nqpt35  1 qpt35   0.5 0.5 0.0
rfatpol36  2 2 rfdir36  0 0 1 rfphon36  1 tolvrs36   1.0e-5 getwfk36
1 getwfq36   30 kptopt36  3 nqpt36  1 qpt36   0.5 0.5 0.0

# Done
#+----------------------+
#| Constants            |
#+----------------------+

#### Grid and Smearing ####
occopt  4                 # 4 = Metallic cold smear
tsmear  0.001
ecut    28.0
nband   8

#### K-POINTS ####
#kptopt  3                 # 3 = No Sym
nshiftk 1
shiftk  0.0  0.0  0.0
kptrlatt 16 0 0   0 16 0   0 0 16

#### SCF ####
#iscf    3
nstep   1000
#toldfe  1.0d-8           # Energy
#tolwfr  1e-18


#### CELL ####
acell  3*6.4474824015
rprim  1.0  0.0  0.0   # SC primitive vectors
       0.0  1.0  0.0
       0.0  0.0  1.0

#### ATOMS ####
ixc     7                 # 7 = PW92
ntypat  2
znucl   11  47
natom   2
typat   1   2
xred    0.0  0.0  0.0
        0.5  0.5  0.5




############################################################
/ABINIT.IN
############################################################