hi all
i am calculating Mn doped ZnO (%1) and abinit was terminated out of memory (probably it was terminated by system for out of memory) , according log file. using of memory report that 200 Mb memory is enough for each dataset and i have 28 Gb memory .
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memory using when abinit running is bigger than reported in log file
*****************************************************************************
for example: although log file report that memory usage is 200 Mb . abinit usage when running is 12 Gb .
what is the problem ?
my .in and .log files are here
memory using when abinit running is bigger than reported in
Moderators: maryam.azizi, bruneval
memory using when abinit running is bigger than reported in
- Attachments
-
ZnO.in- (3.31 KiB) Downloaded 431 times
Re: memory using when abinit running is bigger than reported
this is my log file . i can not upload it because it is too big for upload , forum don't allow it
**********************************************************************************memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 20 mffmem = 1
P mgfft = 72 mkmem = 19 mpssoang= 3 mpw = 6928
mqgrid = 3404 natom = 4 nfft = 145800 nkpt = 19
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 78.988 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 40.173 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================
Biggest array : cg(disk), with 40.1729 MBytes.
memana : allocated an array of 40.173 Mbytes, for testing purposes.
memana : allocated 78.988 Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
setmqgrid : COMMENT -
The number of points "mqgrid" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3403.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 100 mffmem = 1
P mgfft = 72 mkmem = 19 mpssoang= 3 mpw = 6928
mqgrid = 3403 natom = 4 nfft = 145800 nkpt = 19
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 240.209 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 200.856 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================
Biggest array : cg(disk), with 200.8565 MBytes.
memana : allocated an array of 200.856 Mbytes, for testing purposes.
memana : allocated 240.209 Mbytes, for testing purposes.
The job will continue.
DATASET 3 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
setmqgrid : COMMENT -
The number of points "mqgrid" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3403.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 100 mffmem = 1
P mgfft = 72 mkmem = 19 mpssoang= 3 mpw = 6928
mqgrid = 3403 natom = 4 nfft = 145800 nkpt = 19
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 240.209 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 200.856 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================
Biggest array : cg(disk), with 200.8565 MBytes.
memana : allocated an array of 200.856 Mbytes, for testing purposes.
memana : allocated 240.209 Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
These variables are accessible in NetCDF format (ZnOxo_OUT.nc)
acell 6.0574167984E+00 6.0574167984E+00 9.7608146780E+00 Bohr
amu 1.59994000E+01 6.52854805E+01
awtr1 1
awtr2 0
awtr3 1
bdgw3 18 19
diemac 1.20000000E+01
ecut1 6.00000000E+01 Hartree
ecut2 5.99807063E+01 Hartree
ecut3 5.99807063E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 5.99807063E+01 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 5.99807063E+01 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 5.99807063E+01 Hartree
ecutwfn3 5.99807063E+01 Hartree
enunit1 0
enunit2 1
enunit3 1
getkss1 0
getkss2 -1
getkss3 -2
getscr1 0
getscr2 0
getscr3 -1
iscf 5
istwfk 1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
4.00000000E-01 2.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
2.00000000E-01 0.00000000E+00 2.00000000E-01
4.00000000E-01 0.00000000E+00 2.00000000E-01
-4.00000000E-01 0.00000000E+00 2.00000000E-01
-2.00000000E-01 0.00000000E+00 2.00000000E-01
2.00000000E-01 2.00000000E-01 2.00000000E-01
4.00000000E-01 2.00000000E-01 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
2.00000000E-01 0.00000000E+00 4.00000000E-01
4.00000000E-01 0.00000000E+00 4.00000000E-01
-4.00000000E-01 0.00000000E+00 4.00000000E-01
-2.00000000E-01 0.00000000E+00 4.00000000E-01
2.00000000E-01 2.00000000E-01 4.00000000E-01
4.00000000E-01 2.00000000E-01 4.00000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 5 0 0 0 5 0 0 0 5
kptrlen 3.02870840E+01
mixalch 9.90000000E-01 1.00000000E-02
P mkmem 19
natom 4
nband1 20
nband2 100
nband3 100
nbandkss1 300
nbandkss2 0
nbandkss3 0
ndtset 3
ngfft 45 45 72
nkpt 19
nkptgw1 0
nkptgw2 0
nkptgw3 1
npsp 3
npweps1 0
npweps2 6875
npweps3 0
npwsigx1 0
npwsigx2 0
npwsigx3 6875
npwwfn1 0
npwwfn2 6875
npwwfn3 6875
nsheps1 0
nsheps2 1404
nsheps3 0
nshsigx1 0
nshsigx2 0
nshsigx3 1404
nstep 25
nsym 6
ntypalch 1
ntypat 2
occ1 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 1.900000
0.000000 0.000000
occ2 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 1.900000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 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 1.900000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 6.13713734E-01 Hartree
ppmfrq3 0.00000000E+00 Hartree
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 186
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
typat 2 2 1 1
wtk 0.00800 0.04800 0.04800 0.04800 0.04800 0.01600
0.04800 0.04800 0.04800 0.04800 0.09600 0.09600
0.01600 0.04800 0.04800 0.04800 0.04800 0.09600
0.09600
xangst -9.2533281896E-01 1.6027234563E+00 -1.0291051791E-02
9.2533281896E-01 1.6027234563E+00 2.5723092806E+00
-9.2533281896E-01 1.6027234563E+00 1.9472413012E+00
9.2533281896E-01 1.6027234563E+00 4.5298416337E+00
xcart -1.7486256096E+00 3.0287083992E+00 -1.9447269504E-02
1.7486256096E+00 3.0287083992E+00 4.8609600695E+00
-1.7486256096E+00 3.0287083992E+00 3.6797527740E+00
1.7486256096E+00 3.0287083992E+00 8.5601601130E+00
xred 3.3333333333E-01 6.6666666667E-01 -1.9923817986E-03
6.6666666667E-01 3.3333333333E-01 4.9800761820E-01
3.3333333333E-01 6.6666666667E-01 3.7699238182E-01
6.6666666667E-01 3.3333333333E-01 8.7699238182E-01
ziontypat 6.00000000E+00 1.19500000E+01
znucl 8.00000 30.00000 25.00000
================================================================================
== DATASET 3 ==================================================================
- nproc = 1
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
mkfilename : getkss/=0, take file _KSS from output of DATASET 1.
setmqgrid : COMMENT -
The number of points "mqgrid" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3403.
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using single precision arithmetic ; gwpc = 4
Unit cell volume ucvol= 3.1016416E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 72
ecut(hartree)= 59.981 => boxcut(ratio)= 2.08350
==== Dense FFT mesh used for densities and potentials ====
FFT mesh divisions ........................ 45 45 72
Augmented FFT divisions ................... 45 45 72
FFT algorithm ............................. 112
FFT cache size ............................ 16
- pspatm: opening atomic psp file 8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm: epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file Zn.pspnc
- Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
- 30.00000 12.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.087 10.030 0 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.531 5.098 1 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 19.676 25.084 1 2.3959220 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.15218502894270 6.10618224848563 8.15048456897772 rchrg,fchrg,qchrg
pspatm: epsatm= 56.32828463
--- l ekb(1:nproj) -->
1 1.020535
2 -8.028871
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file Mn.pspnc
- Troullier-Martins psp for element Mn Thu Oct 27 17:34:42 EDT 1994
- 25.00000 7.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.918 9.715 0 2.4746132 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.130 3.869 1 2.9478926 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.747 26.730 1 2.0773155 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.96209638733297 0.68385939321580 4.50790561729531 rchrg,fchrg,qchrg
pspatm: epsatm= 62.15283839
--- l ekb(1:nproj) -->
1 1.151591
2 -8.363143
pspatm: atomic psp has been read and splines computed
==== Info on pseudopotentials ====
Norm-conserving pseudopotentials
Max number of Kleinman-Bylander energies 4
Number of pseudopotentials .. 3
Number of types of atoms .. 2
Calculation without spin-orbit
Nonlocal part applied using Legendre polynomials
Highest angular momentum +1 ....... 3
Max number of (l,n) components .. 4
Max number of (l,m,n) components .. 4
*** Pseudo-Core Charge Info ***
Number of radial points for pseudo-core charge .. 2501
XC core-correction treatment (optnlxccc) ........ 1
Radius for pseudo-core charge for each type .....
- Atom type 1 has pseudo-core radius .. 1.7097
- Atom type 2 has pseudo-core radius .. 3.4809
*** Calculation with alchemical mixing ***
Number of pure pseudoatoms .... 1
Number of pseudos for mixing .. 2
Alchemical pseudoatoms ........ 1
mixalch 0.98999999999999999
mixalch 1.0000000000000000E-002
For alchemical atom no. 1 algalch is .. 0
*** Info on the Q-grid used for form factors in spline form ***
Number of q-points for radial functions ffspl .. 3403
Number of q-points for vlspl ................... 3403
vlspl is computed in Reciprocal Space
XC functional for type 1 is 1
XC functional for type 2 is 1
setup_sigma.F90:313:WARNING
Using WFK fileZnOxo_DS1_WFK
Sorting g-vecs for an output of states on an unique "big" PW basis.
remove_inversion: WARNING -
Removing inversion related symmetrie from initial set
The inversion was not found in the symmetries list.
Program uses the original set of symmetries
Since the number of g's to be written on file
was 0 or too large, it has been set to the max. value.,
computed from the union of the sets of G vectors for the different k-points.
Number of G-vectors is: 7907
setup_sigma.F90:367:WARNING
Number of bands found less then required
calculation will proceed with nbnds = 20
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3
symatm: atom number 4 is reached starting at atom
4 4 4 4 4 4
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2458768 3.0287084 0.0000000 G(1)= 0.0953130 0.1650869 0.0000000
R(2)= -5.2458768 3.0287084 0.0000000 G(2)= -0.0953130 0.1650869 0.0000000
R(3)= 0.0000000 0.0000000 9.7608147 G(3)= 0.0000000 0.0000000 0.1024505
Unit cell volume ucvol= 3.1016416E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Time-reversal symmetry is present
Symmetry operations in real space (Rotation tnons AFM)
1 0 0 0.000 1 -1 1 0 -0.000 1 0 -1 0 0.000 1 0 -1 0 0.000 1
0 1 0 0.000 1 0 1 0 0.000 1 1 -1 0 0.000 1 -1 0 0 0.000 1
0 0 1 0.000 1 0 0 1 0.000 1 0 0 1 0.000 1 0 0 1 0.000 1
-1 1 0 -0.000 1 1 0 0 0.000 1
-1 0 0 0.000 1 1 -1 0 0.000 1
0 0 1 0.000 1 0 0 1 0.000 1
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00800
2) 2.00000000E-01 0.00000000E+00 0.00000000E+00 0.04800
3) 4.00000000E-01 0.00000000E+00 0.00000000E+00 0.04800
4) 2.00000000E-01 2.00000000E-01 0.00000000E+00 0.04800
5) 4.00000000E-01 2.00000000E-01 0.00000000E+00 0.04800
6) 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.01600
7) 2.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
8) 4.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
9) -4.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
10) -2.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
11) 2.00000000E-01 2.00000000E-01 2.00000000E-01 0.09600
12) 4.00000000E-01 2.00000000E-01 2.00000000E-01 0.09600
13) 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.01600
14) 2.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
15) 4.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
16) -4.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
17) -2.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
18) 2.00000000E-01 2.00000000E-01 4.00000000E-01 0.09600
19) 4.00000000E-01 2.00000000E-01 4.00000000E-01 0.09600
Together with 6 symmetry operations and time-reversal symmetry
yields 125 points in the full Brillouin Zone.
init_Er_from_file : testing file ZnOxo_DS2_SCR
===============================================================================
ECHO of the ABINIT-SCR file header
SCR file: epsilon^-1 , calculated using inclvkb = 1
TESTPARTICLE RPA
Identifier 4
Kxc kernel 0
Treatment of q-->0 limit 0
headform 56
fform 1002
gwcalctyp -1
Number of components 1 1
Number of q-points 19
Number of q-directions 0
Number of frequencies 2
Number of bands used 20
Dimension of matrix 6875
Number of planewaves used 6875
Spectral method 0
Test_type 0
Time-ordering 1
Scissor Energy 0.000000E+00
Spectral smearing 0.000000E+00
Complex Imaginary Shift 3.674933E-03
q-points [r.l.u.]:
1 0.000000 0.000000 0.000000
2 0.200000 0.000000 0.000000
3 0.400000 0.000000 0.000000
4 0.200000 0.200000 0.000000
5 0.400000 0.200000 0.000000
6 0.000000 0.000000 0.200000
7 0.200000 0.000000 0.200000
8 0.400000 0.000000 0.200000
9 -0.400000 0.000000 0.200000
10 -0.200000 0.000000 0.200000
11 0.200000 0.200000 0.200000
12 0.400000 0.200000 0.200000
13 0.000000 0.000000 0.400000
14 0.200000 0.000000 0.400000
15 0.400000 0.000000 0.400000
16 -0.400000 0.000000 0.400000
17 -0.200000 0.000000 0.400000
18 0.200000 0.200000 0.400000
19 0.400000 0.200000 0.400000
Frequencies used [eV]:
1 0.00 0.00
2 0.00 16.70
End the ECHO of the ABINIT-SCR file header
===============================================================================
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 7.0.5 57 1002
Second record :
bantot,intxc,ixc,natom = 380 0 1 4
ngfft(1:3),nkpt = 45 45 72 19
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 6 3 2
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 5.9980706264E+01 5.9980706264E+01 0.0000000000E+00
ecut_eff = 5.9980706264E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 5.2458768287E+00 3.0287083992E+00 0.0000000000E+00
rprimd(1:3,2) = -5.2458768287E+00 3.0287083992E+00 0.0000000000E+00
rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00 9.7608146780E+00
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 4.0000000000E-02
Third record :
istwfk= 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1
nband = 20 20 20 20 20 20 20 20 20 20 20 20
20 20 20 20 20 20 20
npwarr= 6875 6875 6875 6875 6875 6875 6875 6875 6875 6875
6875 6875 6875 6875 6875 6875 6875 6875 6875
so_psp= 1 1 1
symafm=
1 1 1 1 1 1
symrel=
1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1
type = 2 2 1 1
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
2.000000E-01 0.000000E+00 0.000000E+00
4.000000E-01 0.000000E+00 0.000000E+00
2.000000E-01 2.000000E-01 0.000000E+00
4.000000E-01 2.000000E-01 0.000000E+00
0.000000E+00 0.000000E+00 2.000000E-01
2.000000E-01 0.000000E+00 2.000000E-01
4.000000E-01 0.000000E+00 2.000000E-01
-4.000000E-01 0.000000E+00 2.000000E-01
-2.000000E-01 0.000000E+00 2.000000E-01
2.000000E-01 2.000000E-01 2.000000E-01
4.000000E-01 2.000000E-01 2.000000E-01
0.000000E+00 0.000000E+00 4.000000E-01
2.000000E-01 0.000000E+00 4.000000E-01
4.000000E-01 0.000000E+00 4.000000E-01
-4.000000E-01 0.000000E+00 4.000000E-01
-2.000000E-01 0.000000E+00 4.000000E-01
2.000000E-01 2.000000E-01 4.000000E-01
4.000000E-01 2.000000E-01 4.000000E-01
wtk =
0.01 0.05 0.05 0.05 0.05 0.02 0.05 0.05 0.05 0.05
0.10 0.10 0.02 0.05 0.05 0.05 0.05 0.10 0.10
occ =
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
tnons =
0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
znucl= 8.00201.00
Pseudopotential info :
title= Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
znuclpsp= 8.00, zionpsp= 6.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
lmnmax = 4
title= Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
znuclpsp= 30.00, zionpsp= 12.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
lmnmax = 4
title= Troullier-Martins psp for element Mn Thu Oct 27 17:34:42 EDT 1994
znuclpsp= 25.00, zionpsp= 7.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
lmnmax = 4
Last record :
residm,etot,fermie= 1.000000E+20 1.000000000000E+20 1.000000E+20
xred =
3.333333E-01 6.666667E-01 -1.992382E-03
6.666667E-01 3.333333E-01 4.980076E-01
3.333333E-01 6.666667E-01 3.769924E-01
6.666667E-01 3.333333E-01 8.769924E-01
End the ECHO of the ABINIT file header
===============================================================================
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00800
2) 2.00000000E-01 0.00000000E+00 0.00000000E+00 0.04800
3) 4.00000000E-01 0.00000000E+00 0.00000000E+00 0.04800
4) 2.00000000E-01 2.00000000E-01 0.00000000E+00 0.04800
5) 4.00000000E-01 2.00000000E-01 0.00000000E+00 0.04800
6) 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.01600
7) 2.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
8) 4.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
9) -4.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
10) -2.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
11) 2.00000000E-01 2.00000000E-01 2.00000000E-01 0.09600
12) 4.00000000E-01 2.00000000E-01 2.00000000E-01 0.09600
13) 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.01600
14) 2.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
15) 4.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
16) -4.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
17) -2.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
18) 2.00000000E-01 2.00000000E-01 4.00000000E-01 0.09600
19) 4.00000000E-01 2.00000000E-01 4.00000000E-01 0.09600
Together with 6 symmetry operations and time-reversal symmetry
yields 125 points in the full Brillouin Zone.
optimal value for ng0sh = 1 1 0
vcoul_init : cutoff-mode = CRYSTAL
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
setmesh: npwwfn = 6875; Max (m1,m2,m3) = 10 10 17
npweps/npwsigx= 6875; Max (mm1,mm2,mm3)= 11 11 17
mG0 added = 1 1 0
calculated ecutwfn = 59.981 [Ha]
calculated ecutsigx/ecuteps = 59.981 [Ha]
using method = 2 with ecuteff = 239.923 [Ha]
finding a FFT mesh compatible with all the symmetries
setmesh: divisor mesh 1 1 1
setmesh: FFT mesh size selected = 40x 40x 72
total number of points = 115200
setmesh: npwwfn = 6875; Max (m1,m2,m3) = 10 10 17
npweps/npwsigx= 6875; Max (mm1,mm2,mm3)= 11 11 17
mG0 added = 1 1 0
calculated ecutwfn = 59.981 [Ha]
calculated ecutsigx/ecuteps = 59.981 [Ha]
using method = 2 with ecuteff = 239.923 [Ha]
finding a FFT mesh compatible with all the symmetries
setmesh: divisor mesh 1 1 1
setmesh: FFT mesh size selected = 40x 40x 72
total number of points = 115200
screening after setup_sigma : Er%Hscr%headform= 57
==== FFT mesh for oscillator strengths used for Sigma_c ====
FFT mesh divisions ........................ 40 40 72
Augmented FFT divisions ................... 41 41 72
FFT algorithm ............................. 112
FFT cache size ............................ 16
==== FFT mesh for oscillator strengths used for Sigma_x ====
FFT mesh divisions ........................ 40 40 72
Augmented FFT divisions ................... 41 41 72
FFT algorithm ............................. 112
FFT cache size ............................ 16
top of valence [eV] -1.59
bottom of conduction [eV] -0.78
Fermi energy [eV] -1.18
sigma: parallelized over transitions
m_wfs.F90:1128:WARNING
Using k-centered G-spheres.
Memory needed for Fourier components ug = 20.1 [Mb]
Memory needed for real space ur = 334.0 [Mb]
sigma.F90:693:WARNING
Wfd is init using WFK file
wfd_read_wfk : about to read ZnOxo_DS1_WFK
wfd_read_wfk: will read 380 (b,k,s) states
m_wfs.F90:6252:WARNING
For (k,s) 1 1 the number of missing G is 8
m_wfs.F90:6252:WARNING
For (k,s) 2 1 the number of missing G is 8
m_wfs.F90:6252:WARNING
For (k,s) 3 1 the number of missing G is 12
m_wfs.F90:6252:WARNING
For (k,s) 5 1 the number of missing G is 4
m_wfs.F90:6252:WARNING
For (k,s) 7 1 the number of missing G is 3
m_wfs.F90:6252:WARNING
For (k,s) 10 1 the number of missing G is 3
m_wfs.F90:6252:WARNING
For (k,s) 11 1 the number of missing G is 6
m_wfs.F90:6252:WARNING
For (k,s) 12 1 the number of missing G is 2
m_wfs.F90:6252:WARNING
For (k,s) 14 1 the number of missing G is 4
m_wfs.F90:6252:WARNING
For (k,s) 15 1 the number of missing G is 2
m_wfs.F90:6252:WARNING
For (k,s) 16 1 the number of missing G is 2
m_wfs.F90:6252:WARNING
For (k,s) 17 1 the number of missing G is 4
m_wfs.F90:6252:WARNING
For (k,s) 18 1 the number of missing G is 2
m_wfs.F90:6252:WARNING
For (k,s) 19 1 the number of missing G is 4
m_wfs.F90:5431:COMMENT
Changing FFT mesh
planewave contribution to nelect: 35.9000
Number of electrons calculated from density = 35.9000; Expected = 35.9000
average of density, n = 0.115745
r_s = 1.2729
omega_plasma = 32.8176 [eV]
Total charge density [el/Bohr^3]
, Maximum= 1.4028E+00 at reduced coord. 0.7333 0.2667 0.5278
, Minimum= 3.7548E-03 at reduced coord. 0.0000 0.0000 0.7083
, Integrated= 3.5900E+01
ewald : nr and ng are 2 and 24
calc_vhxc_braket : calculating v_xc[n_val] (excluding non-linear core corrections)
For spin 1 Min density rhor = 0.375478E-02
E_xc[n_val] = -22.2271 [Ha]. <V_xc[n_val]> = -0.4279 [Ha].
Will calculate 2 <b,k,s|O|b',k,s> matrix elements in calc_vhxc_me.
=== Matrix elements in the KS basis set [eV] ===
kpt= ( 0.00000000E+00 0.00000000E+00 0.00000000E+00) spin= 1:
ib vxc vxcval vhartree
18 -24.41847 -22.41552 50.93537
19 -13.84403 -13.23503 5.81801
Er%ID: 4
Er%Hscr%ID: 4
Memory needed for Er%epsm1 = 1415.1 [Mb]
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 320 157
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 2683 89
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 5284 269
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 546 30
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 1656 769
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 2765 125
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 3423 367
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 2211 44
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 113 11
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 5873 351
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 1382 634
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 4100 503
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 1954 768
**********************************************************************************memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 20 mffmem = 1
P mgfft = 72 mkmem = 19 mpssoang= 3 mpw = 6928
mqgrid = 3404 natom = 4 nfft = 145800 nkpt = 19
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 78.988 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 40.173 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================
Biggest array : cg(disk), with 40.1729 MBytes.
memana : allocated an array of 40.173 Mbytes, for testing purposes.
memana : allocated 78.988 Mbytes, for testing purposes.
The job will continue.
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
setmqgrid : COMMENT -
The number of points "mqgrid" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3403.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 100 mffmem = 1
P mgfft = 72 mkmem = 19 mpssoang= 3 mpw = 6928
mqgrid = 3403 natom = 4 nfft = 145800 nkpt = 19
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 240.209 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 200.856 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================
Biggest array : cg(disk), with 200.8565 MBytes.
memana : allocated an array of 200.856 Mbytes, for testing purposes.
memana : allocated 240.209 Mbytes, for testing purposes.
The job will continue.
DATASET 3 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
setmqgrid : COMMENT -
The number of points "mqgrid" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3403.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 100 mffmem = 1
P mgfft = 72 mkmem = 19 mpssoang= 3 mpw = 6928
mqgrid = 3403 natom = 4 nfft = 145800 nkpt = 19
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 6 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 240.209 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 200.856 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================
Biggest array : cg(disk), with 200.8565 MBytes.
memana : allocated an array of 200.856 Mbytes, for testing purposes.
memana : allocated 240.209 Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
These variables are accessible in NetCDF format (ZnOxo_OUT.nc)
acell 6.0574167984E+00 6.0574167984E+00 9.7608146780E+00 Bohr
amu 1.59994000E+01 6.52854805E+01
awtr1 1
awtr2 0
awtr3 1
bdgw3 18 19
diemac 1.20000000E+01
ecut1 6.00000000E+01 Hartree
ecut2 5.99807063E+01 Hartree
ecut3 5.99807063E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 5.99807063E+01 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 5.99807063E+01 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 5.99807063E+01 Hartree
ecutwfn3 5.99807063E+01 Hartree
enunit1 0
enunit2 1
enunit3 1
getkss1 0
getkss2 -1
getkss3 -2
getscr1 0
getscr2 0
getscr3 -1
iscf 5
istwfk 1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.00000000E-01 0.00000000E+00 0.00000000E+00
4.00000000E-01 0.00000000E+00 0.00000000E+00
2.00000000E-01 2.00000000E-01 0.00000000E+00
4.00000000E-01 2.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.00000000E-01
2.00000000E-01 0.00000000E+00 2.00000000E-01
4.00000000E-01 0.00000000E+00 2.00000000E-01
-4.00000000E-01 0.00000000E+00 2.00000000E-01
-2.00000000E-01 0.00000000E+00 2.00000000E-01
2.00000000E-01 2.00000000E-01 2.00000000E-01
4.00000000E-01 2.00000000E-01 2.00000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
2.00000000E-01 0.00000000E+00 4.00000000E-01
4.00000000E-01 0.00000000E+00 4.00000000E-01
-4.00000000E-01 0.00000000E+00 4.00000000E-01
-2.00000000E-01 0.00000000E+00 4.00000000E-01
2.00000000E-01 2.00000000E-01 4.00000000E-01
4.00000000E-01 2.00000000E-01 4.00000000E-01
kptgw3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 5 0 0 0 5 0 0 0 5
kptrlen 3.02870840E+01
mixalch 9.90000000E-01 1.00000000E-02
P mkmem 19
natom 4
nband1 20
nband2 100
nband3 100
nbandkss1 300
nbandkss2 0
nbandkss3 0
ndtset 3
ngfft 45 45 72
nkpt 19
nkptgw1 0
nkptgw2 0
nkptgw3 1
npsp 3
npweps1 0
npweps2 6875
npweps3 0
npwsigx1 0
npwsigx2 0
npwsigx3 6875
npwwfn1 0
npwwfn2 6875
npwwfn3 6875
nsheps1 0
nsheps2 1404
nsheps3 0
nshsigx1 0
nshsigx2 0
nshsigx3 1404
nstep 25
nsym 6
ntypalch 1
ntypat 2
occ1 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 1.900000
0.000000 0.000000
occ2 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 1.900000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ3 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 1.900000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 6.13713734E-01 Hartree
ppmfrq3 0.00000000E+00 Hartree
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
spgroup 186
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-06 Hartree
typat 2 2 1 1
wtk 0.00800 0.04800 0.04800 0.04800 0.04800 0.01600
0.04800 0.04800 0.04800 0.04800 0.09600 0.09600
0.01600 0.04800 0.04800 0.04800 0.04800 0.09600
0.09600
xangst -9.2533281896E-01 1.6027234563E+00 -1.0291051791E-02
9.2533281896E-01 1.6027234563E+00 2.5723092806E+00
-9.2533281896E-01 1.6027234563E+00 1.9472413012E+00
9.2533281896E-01 1.6027234563E+00 4.5298416337E+00
xcart -1.7486256096E+00 3.0287083992E+00 -1.9447269504E-02
1.7486256096E+00 3.0287083992E+00 4.8609600695E+00
-1.7486256096E+00 3.0287083992E+00 3.6797527740E+00
1.7486256096E+00 3.0287083992E+00 8.5601601130E+00
xred 3.3333333333E-01 6.6666666667E-01 -1.9923817986E-03
6.6666666667E-01 3.3333333333E-01 4.9800761820E-01
3.3333333333E-01 6.6666666667E-01 3.7699238182E-01
6.6666666667E-01 3.3333333333E-01 8.7699238182E-01
ziontypat 6.00000000E+00 1.19500000E+01
znucl 8.00000 30.00000 25.00000
================================================================================
== DATASET 3 ==================================================================
- nproc = 1
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
mkfilename : getkss/=0, take file _KSS from output of DATASET 1.
setmqgrid : COMMENT -
The number of points "mqgrid" in reciprocal space used for the
description of the pseudopotentials has been set automatically
by abinit to : 3403.
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using single precision arithmetic ; gwpc = 4
Unit cell volume ucvol= 3.1016416E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 72
ecut(hartree)= 59.981 => boxcut(ratio)= 2.08350
==== Dense FFT mesh used for densities and potentials ====
FFT mesh divisions ........................ 45 45 72
Augmented FFT divisions ................... 45 45 72
FFT algorithm ............................. 112
FFT cache size ............................ 16
- pspatm: opening atomic psp file 8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm: epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file Zn.pspnc
- Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
- 30.00000 12.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.087 10.030 0 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.531 5.098 1 2.5825328 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 19.676 25.084 1 2.3959220 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.15218502894270 6.10618224848563 8.15048456897772 rchrg,fchrg,qchrg
pspatm: epsatm= 56.32828463
--- l ekb(1:nproj) -->
1 1.020535
2 -8.028871
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file Mn.pspnc
- Troullier-Martins psp for element Mn Thu Oct 27 17:34:42 EDT 1994
- 25.00000 7.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.918 9.715 0 2.4746132 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.130 3.869 1 2.9478926 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.747 26.730 1 2.0773155 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.96209638733297 0.68385939321580 4.50790561729531 rchrg,fchrg,qchrg
pspatm: epsatm= 62.15283839
--- l ekb(1:nproj) -->
1 1.151591
2 -8.363143
pspatm: atomic psp has been read and splines computed
==== Info on pseudopotentials ====
Norm-conserving pseudopotentials
Max number of Kleinman-Bylander energies 4
Number of pseudopotentials .. 3
Number of types of atoms .. 2
Calculation without spin-orbit
Nonlocal part applied using Legendre polynomials
Highest angular momentum +1 ....... 3
Max number of (l,n) components .. 4
Max number of (l,m,n) components .. 4
*** Pseudo-Core Charge Info ***
Number of radial points for pseudo-core charge .. 2501
XC core-correction treatment (optnlxccc) ........ 1
Radius for pseudo-core charge for each type .....
- Atom type 1 has pseudo-core radius .. 1.7097
- Atom type 2 has pseudo-core radius .. 3.4809
*** Calculation with alchemical mixing ***
Number of pure pseudoatoms .... 1
Number of pseudos for mixing .. 2
Alchemical pseudoatoms ........ 1
mixalch 0.98999999999999999
mixalch 1.0000000000000000E-002
For alchemical atom no. 1 algalch is .. 0
*** Info on the Q-grid used for form factors in spline form ***
Number of q-points for radial functions ffspl .. 3403
Number of q-points for vlspl ................... 3403
vlspl is computed in Reciprocal Space
XC functional for type 1 is 1
XC functional for type 2 is 1
setup_sigma.F90:313:WARNING
Using WFK fileZnOxo_DS1_WFK
Sorting g-vecs for an output of states on an unique "big" PW basis.
remove_inversion: WARNING -
Removing inversion related symmetrie from initial set
The inversion was not found in the symmetries list.
Program uses the original set of symmetries
Since the number of g's to be written on file
was 0 or too large, it has been set to the max. value.,
computed from the union of the sets of G vectors for the different k-points.
Number of G-vectors is: 7907
setup_sigma.F90:367:WARNING
Number of bands found less then required
calculation will proceed with nbnds = 20
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2
symatm: atom number 3 is reached starting at atom
3 3 3 3 3 3
symatm: atom number 4 is reached starting at atom
4 4 4 4 4 4
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2458768 3.0287084 0.0000000 G(1)= 0.0953130 0.1650869 0.0000000
R(2)= -5.2458768 3.0287084 0.0000000 G(2)= -0.0953130 0.1650869 0.0000000
R(3)= 0.0000000 0.0000000 9.7608147 G(3)= 0.0000000 0.0000000 0.1024505
Unit cell volume ucvol= 3.1016416E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Time-reversal symmetry is present
Symmetry operations in real space (Rotation tnons AFM)
1 0 0 0.000 1 -1 1 0 -0.000 1 0 -1 0 0.000 1 0 -1 0 0.000 1
0 1 0 0.000 1 0 1 0 0.000 1 1 -1 0 0.000 1 -1 0 0 0.000 1
0 0 1 0.000 1 0 0 1 0.000 1 0 0 1 0.000 1 0 0 1 0.000 1
-1 1 0 -0.000 1 1 0 0 0.000 1
-1 0 0 0.000 1 1 -1 0 0.000 1
0 0 1 0.000 1 0 0 1 0.000 1
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00800
2) 2.00000000E-01 0.00000000E+00 0.00000000E+00 0.04800
3) 4.00000000E-01 0.00000000E+00 0.00000000E+00 0.04800
4) 2.00000000E-01 2.00000000E-01 0.00000000E+00 0.04800
5) 4.00000000E-01 2.00000000E-01 0.00000000E+00 0.04800
6) 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.01600
7) 2.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
8) 4.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
9) -4.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
10) -2.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
11) 2.00000000E-01 2.00000000E-01 2.00000000E-01 0.09600
12) 4.00000000E-01 2.00000000E-01 2.00000000E-01 0.09600
13) 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.01600
14) 2.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
15) 4.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
16) -4.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
17) -2.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
18) 2.00000000E-01 2.00000000E-01 4.00000000E-01 0.09600
19) 4.00000000E-01 2.00000000E-01 4.00000000E-01 0.09600
Together with 6 symmetry operations and time-reversal symmetry
yields 125 points in the full Brillouin Zone.
init_Er_from_file : testing file ZnOxo_DS2_SCR
===============================================================================
ECHO of the ABINIT-SCR file header
SCR file: epsilon^-1 , calculated using inclvkb = 1
TESTPARTICLE RPA
Identifier 4
Kxc kernel 0
Treatment of q-->0 limit 0
headform 56
fform 1002
gwcalctyp -1
Number of components 1 1
Number of q-points 19
Number of q-directions 0
Number of frequencies 2
Number of bands used 20
Dimension of matrix 6875
Number of planewaves used 6875
Spectral method 0
Test_type 0
Time-ordering 1
Scissor Energy 0.000000E+00
Spectral smearing 0.000000E+00
Complex Imaginary Shift 3.674933E-03
q-points [r.l.u.]:
1 0.000000 0.000000 0.000000
2 0.200000 0.000000 0.000000
3 0.400000 0.000000 0.000000
4 0.200000 0.200000 0.000000
5 0.400000 0.200000 0.000000
6 0.000000 0.000000 0.200000
7 0.200000 0.000000 0.200000
8 0.400000 0.000000 0.200000
9 -0.400000 0.000000 0.200000
10 -0.200000 0.000000 0.200000
11 0.200000 0.200000 0.200000
12 0.400000 0.200000 0.200000
13 0.000000 0.000000 0.400000
14 0.200000 0.000000 0.400000
15 0.400000 0.000000 0.400000
16 -0.400000 0.000000 0.400000
17 -0.200000 0.000000 0.400000
18 0.200000 0.200000 0.400000
19 0.400000 0.200000 0.400000
Frequencies used [eV]:
1 0.00 0.00
2 0.00 16.70
End the ECHO of the ABINIT-SCR file header
===============================================================================
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 7.0.5 57 1002
Second record :
bantot,intxc,ixc,natom = 380 0 1 4
ngfft(1:3),nkpt = 45 45 72 19
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 6 3 2
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 5.9980706264E+01 5.9980706264E+01 0.0000000000E+00
ecut_eff = 5.9980706264E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 5.2458768287E+00 3.0287083992E+00 0.0000000000E+00
rprimd(1:3,2) = -5.2458768287E+00 3.0287083992E+00 0.0000000000E+00
rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00 9.7608146780E+00
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 4.0000000000E-02
Third record :
istwfk= 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1
nband = 20 20 20 20 20 20 20 20 20 20 20 20
20 20 20 20 20 20 20
npwarr= 6875 6875 6875 6875 6875 6875 6875 6875 6875 6875
6875 6875 6875 6875 6875 6875 6875 6875 6875
so_psp= 1 1 1
symafm=
1 1 1 1 1 1
symrel=
1 0 0 0 1 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1
-1 -1 0 1 0 0 0 0 1 1 1 0 0 -1 0 0 0 1
type = 2 2 1 1
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
2.000000E-01 0.000000E+00 0.000000E+00
4.000000E-01 0.000000E+00 0.000000E+00
2.000000E-01 2.000000E-01 0.000000E+00
4.000000E-01 2.000000E-01 0.000000E+00
0.000000E+00 0.000000E+00 2.000000E-01
2.000000E-01 0.000000E+00 2.000000E-01
4.000000E-01 0.000000E+00 2.000000E-01
-4.000000E-01 0.000000E+00 2.000000E-01
-2.000000E-01 0.000000E+00 2.000000E-01
2.000000E-01 2.000000E-01 2.000000E-01
4.000000E-01 2.000000E-01 2.000000E-01
0.000000E+00 0.000000E+00 4.000000E-01
2.000000E-01 0.000000E+00 4.000000E-01
4.000000E-01 0.000000E+00 4.000000E-01
-4.000000E-01 0.000000E+00 4.000000E-01
-2.000000E-01 0.000000E+00 4.000000E-01
2.000000E-01 2.000000E-01 4.000000E-01
4.000000E-01 2.000000E-01 4.000000E-01
wtk =
0.01 0.05 0.05 0.05 0.05 0.02 0.05 0.05 0.05 0.05
0.10 0.10 0.02 0.05 0.05 0.05 0.05 0.10 0.10
occ =
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
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 1.90 0.00 0.00
tnons =
0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
znucl= 8.00201.00
Pseudopotential info :
title= Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
znuclpsp= 8.00, zionpsp= 6.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
lmnmax = 4
title= Troullier-Martins psp for element Zn Thu Oct 27 17:36:24 EDT 1994
znuclpsp= 30.00, zionpsp= 12.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
lmnmax = 4
title= Troullier-Martins psp for element Mn Thu Oct 27 17:34:42 EDT 1994
znuclpsp= 25.00, zionpsp= 7.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
lmnmax = 4
Last record :
residm,etot,fermie= 1.000000E+20 1.000000000000E+20 1.000000E+20
xred =
3.333333E-01 6.666667E-01 -1.992382E-03
6.666667E-01 3.333333E-01 4.980076E-01
3.333333E-01 6.666667E-01 3.769924E-01
6.666667E-01 3.333333E-01 8.769924E-01
End the ECHO of the ABINIT file header
===============================================================================
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 19
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00800
2) 2.00000000E-01 0.00000000E+00 0.00000000E+00 0.04800
3) 4.00000000E-01 0.00000000E+00 0.00000000E+00 0.04800
4) 2.00000000E-01 2.00000000E-01 0.00000000E+00 0.04800
5) 4.00000000E-01 2.00000000E-01 0.00000000E+00 0.04800
6) 0.00000000E+00 0.00000000E+00 2.00000000E-01 0.01600
7) 2.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
8) 4.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
9) -4.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
10) -2.00000000E-01 0.00000000E+00 2.00000000E-01 0.04800
11) 2.00000000E-01 2.00000000E-01 2.00000000E-01 0.09600
12) 4.00000000E-01 2.00000000E-01 2.00000000E-01 0.09600
13) 0.00000000E+00 0.00000000E+00 4.00000000E-01 0.01600
14) 2.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
15) 4.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
16) -4.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
17) -2.00000000E-01 0.00000000E+00 4.00000000E-01 0.04800
18) 2.00000000E-01 2.00000000E-01 4.00000000E-01 0.09600
19) 4.00000000E-01 2.00000000E-01 4.00000000E-01 0.09600
Together with 6 symmetry operations and time-reversal symmetry
yields 125 points in the full Brillouin Zone.
optimal value for ng0sh = 1 1 0
vcoul_init : cutoff-mode = CRYSTAL
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
setmesh: npwwfn = 6875; Max (m1,m2,m3) = 10 10 17
npweps/npwsigx= 6875; Max (mm1,mm2,mm3)= 11 11 17
mG0 added = 1 1 0
calculated ecutwfn = 59.981 [Ha]
calculated ecutsigx/ecuteps = 59.981 [Ha]
using method = 2 with ecuteff = 239.923 [Ha]
finding a FFT mesh compatible with all the symmetries
setmesh: divisor mesh 1 1 1
setmesh: FFT mesh size selected = 40x 40x 72
total number of points = 115200
setmesh: npwwfn = 6875; Max (m1,m2,m3) = 10 10 17
npweps/npwsigx= 6875; Max (mm1,mm2,mm3)= 11 11 17
mG0 added = 1 1 0
calculated ecutwfn = 59.981 [Ha]
calculated ecutsigx/ecuteps = 59.981 [Ha]
using method = 2 with ecuteff = 239.923 [Ha]
finding a FFT mesh compatible with all the symmetries
setmesh: divisor mesh 1 1 1
setmesh: FFT mesh size selected = 40x 40x 72
total number of points = 115200
screening after setup_sigma : Er%Hscr%headform= 57
==== FFT mesh for oscillator strengths used for Sigma_c ====
FFT mesh divisions ........................ 40 40 72
Augmented FFT divisions ................... 41 41 72
FFT algorithm ............................. 112
FFT cache size ............................ 16
==== FFT mesh for oscillator strengths used for Sigma_x ====
FFT mesh divisions ........................ 40 40 72
Augmented FFT divisions ................... 41 41 72
FFT algorithm ............................. 112
FFT cache size ............................ 16
top of valence [eV] -1.59
bottom of conduction [eV] -0.78
Fermi energy [eV] -1.18
sigma: parallelized over transitions
m_wfs.F90:1128:WARNING
Using k-centered G-spheres.
Memory needed for Fourier components ug = 20.1 [Mb]
Memory needed for real space ur = 334.0 [Mb]
sigma.F90:693:WARNING
Wfd is init using WFK file
wfd_read_wfk : about to read ZnOxo_DS1_WFK
wfd_read_wfk: will read 380 (b,k,s) states
m_wfs.F90:6252:WARNING
For (k,s) 1 1 the number of missing G is 8
m_wfs.F90:6252:WARNING
For (k,s) 2 1 the number of missing G is 8
m_wfs.F90:6252:WARNING
For (k,s) 3 1 the number of missing G is 12
m_wfs.F90:6252:WARNING
For (k,s) 5 1 the number of missing G is 4
m_wfs.F90:6252:WARNING
For (k,s) 7 1 the number of missing G is 3
m_wfs.F90:6252:WARNING
For (k,s) 10 1 the number of missing G is 3
m_wfs.F90:6252:WARNING
For (k,s) 11 1 the number of missing G is 6
m_wfs.F90:6252:WARNING
For (k,s) 12 1 the number of missing G is 2
m_wfs.F90:6252:WARNING
For (k,s) 14 1 the number of missing G is 4
m_wfs.F90:6252:WARNING
For (k,s) 15 1 the number of missing G is 2
m_wfs.F90:6252:WARNING
For (k,s) 16 1 the number of missing G is 2
m_wfs.F90:6252:WARNING
For (k,s) 17 1 the number of missing G is 4
m_wfs.F90:6252:WARNING
For (k,s) 18 1 the number of missing G is 2
m_wfs.F90:6252:WARNING
For (k,s) 19 1 the number of missing G is 4
m_wfs.F90:5431:COMMENT
Changing FFT mesh
planewave contribution to nelect: 35.9000
Number of electrons calculated from density = 35.9000; Expected = 35.9000
average of density, n = 0.115745
r_s = 1.2729
omega_plasma = 32.8176 [eV]
Total charge density [el/Bohr^3]
, Maximum= 1.4028E+00 at reduced coord. 0.7333 0.2667 0.5278
, Minimum= 3.7548E-03 at reduced coord. 0.0000 0.0000 0.7083
, Integrated= 3.5900E+01
ewald : nr and ng are 2 and 24
calc_vhxc_braket : calculating v_xc[n_val] (excluding non-linear core corrections)
For spin 1 Min density rhor = 0.375478E-02
E_xc[n_val] = -22.2271 [Ha]. <V_xc[n_val]> = -0.4279 [Ha].
Will calculate 2 <b,k,s|O|b',k,s> matrix elements in calc_vhxc_me.
=== Matrix elements in the KS basis set [eV] ===
kpt= ( 0.00000000E+00 0.00000000E+00 0.00000000E+00) spin= 1:
ib vxc vxcval vhartree
18 -24.41847 -22.41552 50.93537
19 -13.84403 -13.23503 5.81801
Er%ID: 4
Er%Hscr%ID: 4
Memory needed for Er%epsm1 = 1415.1 [Mb]
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 320 157
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 2683 89
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 5284 269
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 546 30
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 1656 769
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 2765 125
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 3423 367
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 2211 44
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 113 11
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 5873 351
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 1382 634
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 4100 503
Imaginary frequency for fit located at: 16.7000 [eV]
cppm1par : omega twiddle minval [eV] = 0.005765958748
omega twiddle min location = 1954 768
-
gabriel.antonius
- Posts: 58
- Joined: Mon May 03, 2010 10:34 pm
Re: memory using when abinit running is bigger than reported
The reported memory usage is only accurate for the ground-state part of the code. The GW part uses much more memory due to the dielectric matrix, but its memory consumption is usually not reported (there is room for improvement here...)
You can reduce the memory needs with gwmem.
You can reduce the memory needs with gwmem.
Gabriel Antonius
Université du Québec à Trois-Rivières
Université du Québec à Trois-Rivières