Input file for ecut test of ZnO??? please help me!

hjli · Post by **hjli** » Fri May 06, 2011 5:31 am

Dear all,
I am trying to test the ecut for wurtzite ZnO using the following input file. But it seemed to be wrong. please help where I am wrong.
Thank you for your kindness.
Best regards.
ZnO.in:
# Crystalline ZnO

ndtset 40
ecut: 40.0
ecut+ 2
#Definition of the unit cell
acell 6.2038 6.2038 10.0119
angdeg 90 90 120
spgroup 186
brvltt -1
#Definition of the atom types
ntypat 2
znucl 8 30

#Definition of the atoms
natom 2
typat 1 1
xred
0.3333 0.6667 0.3824
0.3333 0.6667 0.0

#Definition of the k-point grid
kptopt 1
ngkpt 6 6 6
nshiftk 1
shiftk
0.0 0.0 0.5

#Definition of the SCF procedure
ecut 80.0
iscf 5
toldfe 1.0d-10
diemac 12.0
nstep 60

out.file as follows:
DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
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 = 13 mffmem = 1
P mgfft = 60 mkmem = 21 mpssoang= 4 mpw = 4062
mqgrid = 3001 natom = 2 nfft = 77760 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 37.662 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 16.923 Mbytes ; DEN or POT disk file : 0.595 Mbytes.
================================================================================

DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
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 = 13 mffmem = 1
P mgfft = 60 mkmem = 21 mpssoang= 4 mpw = 4374
mqgrid = 3001 natom = 2 nfft = 96000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 43.212 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 18.223 Mbytes ; DEN or POT disk file : 0.734 Mbytes.
================================================================================

DATASET 3 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
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 = 13 mffmem = 1
P mgfft = 60 mkmem = 21 mpssoang= 4 mpw = 4686
mqgrid = 3001 natom = 2 nfft = 96000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 44.712 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 19.522 Mbytes ; DEN or POT disk file : 0.734 Mbytes.
================================================================================

DATASET 4 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 64 mkmem = 21 mpssoang= 4 mpw = 5010
mqgrid = 3001 natom = 2 nfft = 102400 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 47.696 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 20.872 Mbytes ; DEN or POT disk file : 0.783 Mbytes.
================================================================================

DATASET 5 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 64 mkmem = 21 mpssoang= 4 mpw = 5325
mqgrid = 3001 natom = 2 nfft = 102400 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 49.210 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 22.184 Mbytes ; DEN or POT disk file : 0.783 Mbytes.
================================================================================

DATASET 6 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 64 mkmem = 21 mpssoang= 4 mpw = 5658
mqgrid = 3001 natom = 2 nfft = 102400 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 50.811 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 23.571 Mbytes ; DEN or POT disk file : 0.783 Mbytes.
================================================================================

DATASET 7 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 6000
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 61.900 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 24.996 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 8 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 6357
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 63.616 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 26.483 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 9 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 6712
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 65.322 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 27.962 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 10 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 7102
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 67.197 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 29.586 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 11 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 7439
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 68.817 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 30.990 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 12 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 7806
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 70.581 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 32.519 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 13 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 75 mkmem = 21 mpssoang= 4 mpw = 8190
mqgrid = 3001 natom = 2 nfft = 172800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 78.623 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 34.119 Mbytes ; DEN or POT disk file : 1.320 Mbytes.
================================================================================

DATASET 14 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 75 mkmem = 21 mpssoang= 4 mpw = 8573
mqgrid = 3001 natom = 2 nfft = 172800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 80.464 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 35.714 Mbytes ; DEN or POT disk file : 1.320 Mbytes.
================================================================================

DATASET 15 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 8959
mqgrid = 3001 natom = 2 nfft = 184320 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 84.883 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 37.322 Mbytes ; DEN or POT disk file : 1.408 Mbytes.
================================================================================

DATASET 16 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 9360
mqgrid = 3001 natom = 2 nfft = 184320 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 86.811 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 38.992 Mbytes ; DEN or POT disk file : 1.408 Mbytes.
================================================================================

DATASET 17 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 17.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 9765
mqgrid = 3001 natom = 2 nfft = 184320 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 88.757 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 40.680 Mbytes ; DEN or POT disk file : 1.408 Mbytes.
================================================================================

DATASET 18 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 18.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 10168
mqgrid = 3001 natom = 2 nfft = 200000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 94.173 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 42.358 Mbytes ; DEN or POT disk file : 1.528 Mbytes.
================================================================================

DATASET 19 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 19.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 10586
mqgrid = 3001 natom = 2 nfft = 200000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 96.183 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 44.100 Mbytes ; DEN or POT disk file : 1.528 Mbytes.
================================================================================

DATASET 20 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 20.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 11043
mqgrid = 3001 natom = 2 nfft = 200000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 98.379 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 46.003 Mbytes ; DEN or POT disk file : 1.528 Mbytes.
================================================================================

DATASET 21 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 11442
mqgrid = 3001 natom = 2 nfft = 225000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 105.861 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 47.665 Mbytes ; DEN or POT disk file : 1.719 Mbytes.
================================================================================

DATASET 22 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 11861
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 116.181 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 49.411 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 23 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 12312
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 118.348 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 51.289 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 24 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 12750
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 120.454 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 53.114 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 25 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 13181
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 122.525 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 54.909 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 26 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 26.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 13625
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 124.659 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 56.759 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 27 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 27.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 14149
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 127.178 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 58.942 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 28 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 28.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 14612
mqgrid = 3001 natom = 2 nfft = 324000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 143.057 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 60.870 Mbytes ; DEN or POT disk file : 2.474 Mbytes.
================================================================================

DATASET 29 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 29.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 15068
mqgrid = 3001 natom = 2 nfft = 324000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 145.248 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 62.770 Mbytes ; DEN or POT disk file : 2.474 Mbytes.
================================================================================

DATASET 30 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 30.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 15508
mqgrid = 3001 natom = 2 nfft = 324000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 147.363 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 64.603 Mbytes ; DEN or POT disk file : 2.474 Mbytes.
================================================================================

DATASET 31 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 15972
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 154.396 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 66.536 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 32 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 16461
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 156.746 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 68.573 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 33 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 16954
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 159.116 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 70.626 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 34 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 34.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 17427
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 161.389 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 72.597 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 35 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 35.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 17951
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 163.908 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 74.780 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 36 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 36.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 18438
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 166.249 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 76.808 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 37 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 37.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 18945
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 168.685 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 78.920 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 38 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 38.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 100 mkmem = 21 mpssoang= 4 mpw = 19430
mqgrid = 3001 natom = 2 nfft = 360000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 174.218 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 80.941 Mbytes ; DEN or POT disk file : 2.749 Mbytes.
================================================================================

DATASET 39 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 39.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 100 mkmem = 21 mpssoang= 4 mpw = 19938
mqgrid = 3001 natom = 2 nfft = 409600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 187.658 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 83.057 Mbytes ; DEN or POT disk file : 3.127 Mbytes.
================================================================================

DATASET 40 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 40.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 13 mffmem = 1
P mgfft = 100 mkmem = 21 mpssoang= 4 mpw = 20464
mqgrid = 3001 natom = 2 nfft = 409600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 190.187 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 85.248 Mbytes ; DEN or POT disk file : 3.127 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 6.2038000000E+00 6.2038000000E+00 1.0011900000E+01 Bohr
amu 6.53900000E+01 1.59994000E+01
diemac 1.20000000E+01
ecut1 4.00000000E+01 Hartree
ecut2 4.20000000E+01 Hartree
ecut3 4.40000000E+01 Hartree
ecut4 4.60000000E+01 Hartree
ecut5 4.80000000E+01 Hartree
ecut6 5.00000000E+01 Hartree
ecut7 5.20000000E+01 Hartree
ecut8 5.40000000E+01 Hartree
ecut9 5.60000000E+01 Hartree
ecut10 5.80000000E+01 Hartree
ecut11 6.00000000E+01 Hartree
ecut12 6.20000000E+01 Hartree
ecut13 6.40000000E+01 Hartree
ecut14 6.60000000E+01 Hartree
ecut15 6.80000000E+01 Hartree
ecut16 7.00000000E+01 Hartree
ecut17 7.20000000E+01 Hartree
ecut18 7.40000000E+01 Hartree
ecut19 7.60000000E+01 Hartree
ecut20 7.80000000E+01 Hartree
ecut21 8.00000000E+01 Hartree
ecut22 8.20000000E+01 Hartree
ecut23 8.40000000E+01 Hartree
ecut24 8.60000000E+01 Hartree
ecut25 8.80000000E+01 Hartree
ecut26 9.00000000E+01 Hartree
ecut27 9.20000000E+01 Hartree
ecut28 9.40000000E+01 Hartree
ecut29 9.60000000E+01 Hartree
ecut30 9.80000000E+01 Hartree
ecut31 1.00000000E+02 Hartree
ecut32 1.02000000E+02 Hartree
ecut33 1.04000000E+02 Hartree
ecut34 1.06000000E+02 Hartree
ecut35 1.08000000E+02 Hartree
ecut36 1.10000000E+02 Hartree
ecut37 1.12000000E+02 Hartree
ecut38 1.14000000E+02 Hartree
ecut39 1.16000000E+02 Hartree
ecut40 1.18000000E+02 Hartree
iscf 5
ixc 7
jdtset 1 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 37 38 39 40
kpt 0.00000000E+00 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.66666667E-01 0.00000000E+00 2.50000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
1.66666667E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 3.33333333E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 4.16666667E-01
1.66666667E-01 0.00000000E+00 4.16666667E-01
3.33333333E-01 0.00000000E+00 4.16666667E-01
5.00000000E-01 0.00000000E+00 4.16666667E-01
1.66666667E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 3.33333333E-01 4.16666667E-01
kptrlen 3.72228000E+01
kptrlatt 6 0 0 0 6 0 0 0 6
mixalch 1.00000000E+00
P mkmem 21
natom 2
nband 13
ndtset 40
ngfft1 36 36 60
ngfft2 40 40 60
ngfft3 40 40 60
ngfft4 40 40 64
ngfft5 40 40 64
ngfft6 40 40 64
ngfft7 45 45 72
ngfft8 45 45 72
ngfft9 45 45 72
ngfft10 45 45 72
ngfft11 45 45 72
ngfft12 45 45 72
ngfft13 48 48 75
ngfft14 48 48 75
ngfft15 48 48 80
ngfft16 48 48 80
ngfft17 48 48 80
ngfft18 50 50 80
ngfft19 50 50 80
ngfft20 50 50 80
ngfft21 50 50 90
ngfft22 54 54 90
ngfft23 54 54 90
ngfft24 54 54 90
ngfft25 54 54 90
ngfft26 54 54 90
ngfft27 54 54 90
ngfft28 60 60 90
ngfft29 60 60 90
ngfft30 60 60 90
ngfft31 60 60 96
ngfft32 60 60 96
ngfft33 60 60 96
ngfft34 60 60 96
ngfft35 60 60 96
ngfft36 60 60 96
ngfft37 60 60 96
ngfft38 60 60 100
ngfft39 64 64 100
ngfft40 64 64 100
nkpt 21
nstep 60
nsym 12
ntypalch 1
ntypat 2
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
0.000000
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
symrel 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1
-1 0 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 -1 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
-1 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-10 Hartree
typat 1 1
wtk 0.00926 0.05556 0.05556 0.02778 0.05556 0.11111
0.01852 0.00926 0.05556 0.05556 0.02778 0.05556
0.11111 0.01852 0.00926 0.05556 0.05556 0.02778
0.05556 0.11111 0.01852
xangst 0.0000000000E+00 1.8953887220E+00 0.0000000000E+00
3.5908992753E-16 1.8953887220E+00 2.0265114673E+00
xcart 0.0000000000E+00 3.5817656000E+00 0.0000000000E+00
6.7858162011E-16 3.5817656000E+00 3.8295516784E+00
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 3.8249999285E-01
ziontypat 1.20000000E+01 6.00000000E+00
znucl 30.00000 8.00000

================================================================================

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.

chkinp: Checking input parameters for consistency, jdtset= 4.

chkinp: Checking input parameters for consistency, jdtset= 5.

chkinp: Checking input parameters for consistency, jdtset= 6.

chkinp: Checking input parameters for consistency, jdtset= 7.

chkinp: Checking input parameters for consistency, jdtset= 8.

chkinp: Checking input parameters for consistency, jdtset= 9.

chkinp: Checking input parameters for consistency, jdtset=10.

chkinp: Checking input parameters for consistency, jdtset=11.

chkinp: Checking input parameters for consistency, jdtset=12.

chkinp: Checking input parameters for consistency, jdtset=13.

chkinp: Checking input parameters for consistency, jdtset=14.

chkinp: Checking input parameters for consistency, jdtset=15.

chkinp: Checking input parameters for consistency, jdtset=16.

chkinp: Checking input parameters for consistency, jdtset=17.

chkinp: Checking input parameters for consistency, jdtset=18.

chkinp: Checking input parameters for consistency, jdtset=19.

chkinp: Checking input parameters for consistency, jdtset=20.

chkinp: Checking input parameters for consistency, jdtset=21.

chkinp: Checking input parameters for consistency, jdtset=22.

chkinp: Checking input parameters for consistency, jdtset=23.

chkinp: Checking input parameters for consistency, jdtset=24.

chkinp: Checking input parameters for consistency, jdtset=25.

chkinp: Checking input parameters for consistency, jdtset=26.

chkinp: Checking input parameters for consistency, jdtset=27.

chkinp: Checking input parameters for consistency, jdtset=28.

chkinp: Checking input parameters for consistency, jdtset=29.

chkinp: Checking input parameters for consistency, jdtset=30.

chkinp: Checking input parameters for consistency, jdtset=31.

chkinp: Checking input parameters for consistency, jdtset=32.

chkinp: Checking input parameters for consistency, jdtset=33.

chkinp: Checking input parameters for consistency, jdtset=34.

chkinp: Checking input parameters for consistency, jdtset=35.

chkinp: Checking input parameters for consistency, jdtset=36.

chkinp: Checking input parameters for consistency, jdtset=37.

chkinp: Checking input parameters for consistency, jdtset=38.

chkinp: Checking input parameters for consistency, jdtset=39.

chkinp: Checking input parameters for consistency, jdtset=40.

================================================================================
== DATASET 1 ==================================================================

Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.2038000 0.0000000 0.0000000 G(1)= 0.1611915 0.0930640 0.0000000
R(2)= -3.1019000 5.3726484 0.0000000 G(2)= 0.0000000 0.1861279 0.0000000
R(3)= 0.0000000 0.0000000 10.0119000 G(3)= 0.0000000 0.0000000 0.0998811
Unit cell volume ucvol= 3.3370500E+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= 36 36 60
ecut(hartree)= 40.000 => boxcut(ratio)= 2.03821

--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is D:\璁＄畻鐗╃悊\Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\30-Zn.LDA.fhi
- pspatm: opening atomic psp file D:\璁＄畻鐗╃悊\Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\30-Zn.LDA.fhi
zinc, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 0 local
30.00000 12.00000 11001 znucl, zion, pspdat
6 7 3 0 527 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 53.82544930
--- l ekb(1:nproj) -->
1 2.222512
2 -11.189586
3 -1.177448
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is D:\璁＄畻鐗╃悊\Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\08-O.LDA.fhi
- pspatm: opening atomic psp file D:\璁＄畻鐗╃悊\Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\08-O.LDA.fhi
oxygen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
8.00000 6.00000 21003 znucl, zion, pspdat
6 7 3 2 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 3.67996594
--- l ekb(1:nproj) -->
0 2.914750
1 -2.952330
3 -3.448613
pspatm: atomic psp has been read and splines computed

2.58362157E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 13 bands with npw= 4025 for ikpt= 1 by node 0
P newkpt: treating 13 bands with npw= 4017 for ikpt= 2 by node 0
P newkpt: treating 13 bands with npw= 4035 for ikpt= 3 by node 0
P newkpt: treating 13 bands with npw= 4030 for ikpt= 4 by node 0
P newkpt: treating 13 bands with npw= 4030 for ikpt= 5 by node 0
P newkpt: treating 13 bands with npw= 4034 for ikpt= 6 by node 0
P newkpt: treating 13 bands with npw= 4026 for ikpt= 7 by node 0
P newkpt: treating 13 bands with npw= 4031 for ikpt= 8 by node 0
P newkpt: treating 13 bands with npw= 4017 for ikpt= 9 by node 0
P newkpt: treating 13 bands with npw= 4028 for ikpt= 10 by node 0
P newkpt: treating 13 bands with npw= 4034 for ikpt= 11 by node 0
P newkpt: treating 13 bands with npw= 4029 for ikpt= 12 by node 0
P newkpt: treating 13 bands with npw= 4035 for ikpt= 13 by node 0
P newkpt: treating 13 bands with npw= 4026 for ikpt= 14 by node 0
P newkpt: treating 13 bands with npw= 4030 for ikpt= 15 by node 0
P newkpt: treating 13 bands with npw= 4020 for ikpt= 16 by node 0
P newkpt: treating 13 bands with npw= 4023 for ikpt= 17 by node 0
P newkpt: treating 13 bands with npw= 4038 for ikpt= 18 by node 0
P newkpt: treating 13 bands with npw= 4023 for ikpt= 19 by node 0
P newkpt: treating 13 bands with npw= 4038 for ikpt= 20 by node 0
P newkpt: treating 13 bands with npw= 4062 for ikpt= 21 by node 0

setup2: Arith. and geom. avg. npw (full set) are 4029.963 4029.955

jzwanzig · Post by **jzwanzig** » Fri May 06, 2011 12:22 pm

Your typat input is 1 1 but it should be 1 2 (1 for zinc, 2 for oxygen). Also, it would be better in xred to use "1/3" instead of 0.3333; the default for abinit is to use 9 digits of precision for symmetry checking, and special positions like 1/3 are better input as fractions. The abilities of the parser to read such things is spelled out in the input help file.

hjli · Post by **hjli** » Fri May 06, 2011 1:46 pm

Thanks! professor,I changed the typat and xred ,eg:
typat 1 2
xred
1/3 2/3 0.3824
1/3 2/3 0.0
However, the same problem happened, and I'm puzzled about this situation ,what is the error in the input files??

jzwanzig · Post by **jzwanzig** » Fri May 06, 2011 3:04 pm

What exactly is the problem? I couldn't make it out from the big file you attached. Can you describe the error?

hjli · Post by **hjli** » Fri May 06, 2011 5:11 pm

Thanks!
No warning ,error or "Calculation completed" were found in the 'OUT' file , the running time is about one minute,it is a puzzle to me.
the OUT file is :

DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
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 = 10 mffmem = 1
P mgfft = 60 mkmem = 21 mpssoang= 4 mpw = 4062
mqgrid = 3001 natom = 2 nfft = 77760 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 33.746 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 13.018 Mbytes ; DEN or POT disk file : 0.595 Mbytes.
================================================================================

DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
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 = 10 mffmem = 1
P mgfft = 60 mkmem = 21 mpssoang= 4 mpw = 4374
mqgrid = 3001 natom = 2 nfft = 96000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 38.996 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 14.018 Mbytes ; DEN or POT disk file : 0.734 Mbytes.
================================================================================

DATASET 3 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
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 = 10 mffmem = 1
P mgfft = 60 mkmem = 21 mpssoang= 4 mpw = 4686
mqgrid = 3001 natom = 2 nfft = 96000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 40.196 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 15.018 Mbytes ; DEN or POT disk file : 0.734 Mbytes.
================================================================================

DATASET 4 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 64 mkmem = 21 mpssoang= 4 mpw = 5010
mqgrid = 3001 natom = 2 nfft = 102400 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 42.868 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 16.056 Mbytes ; DEN or POT disk file : 0.783 Mbytes.
================================================================================

DATASET 5 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 64 mkmem = 21 mpssoang= 4 mpw = 5325
mqgrid = 3001 natom = 2 nfft = 102400 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 44.079 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 17.065 Mbytes ; DEN or POT disk file : 0.783 Mbytes.
================================================================================

DATASET 6 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 64 mkmem = 21 mpssoang= 4 mpw = 5658
mqgrid = 3001 natom = 2 nfft = 102400 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 45.360 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 18.132 Mbytes ; DEN or POT disk file : 0.783 Mbytes.
================================================================================

DATASET 7 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 6000
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 56.120 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 19.228 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 8 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 6357
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 57.493 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 20.372 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 9 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 6712
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 58.858 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 21.510 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 10 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 7102
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 60.358 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 22.759 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 11 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 7439
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 61.654 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 23.839 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 12 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 72 mkmem = 21 mpssoang= 4 mpw = 7806
mqgrid = 3001 natom = 2 nfft = 145800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 63.065 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 25.015 Mbytes ; DEN or POT disk file : 1.114 Mbytes.
================================================================================

DATASET 13 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 75 mkmem = 21 mpssoang= 4 mpw = 8190
mqgrid = 3001 natom = 2 nfft = 172800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 70.738 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 26.246 Mbytes ; DEN or POT disk file : 1.320 Mbytes.
================================================================================

DATASET 14 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 75 mkmem = 21 mpssoang= 4 mpw = 8573
mqgrid = 3001 natom = 2 nfft = 172800 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 72.211 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 27.473 Mbytes ; DEN or POT disk file : 1.320 Mbytes.
================================================================================

DATASET 15 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 8959
mqgrid = 3001 natom = 2 nfft = 184320 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 76.259 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 28.710 Mbytes ; DEN or POT disk file : 1.408 Mbytes.
================================================================================

DATASET 16 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 9360
mqgrid = 3001 natom = 2 nfft = 184320 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 77.801 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 29.995 Mbytes ; DEN or POT disk file : 1.408 Mbytes.
================================================================================

DATASET 17 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 17.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 9765
mqgrid = 3001 natom = 2 nfft = 184320 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 79.359 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 31.292 Mbytes ; DEN or POT disk file : 1.408 Mbytes.
================================================================================

DATASET 18 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 18.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 10168
mqgrid = 3001 natom = 2 nfft = 200000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 84.387 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 32.584 Mbytes ; DEN or POT disk file : 1.528 Mbytes.
================================================================================

DATASET 19 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 19.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 10586
mqgrid = 3001 natom = 2 nfft = 200000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 85.995 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 33.923 Mbytes ; DEN or POT disk file : 1.528 Mbytes.
================================================================================

DATASET 20 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 20.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 80 mkmem = 21 mpssoang= 4 mpw = 11043
mqgrid = 3001 natom = 2 nfft = 200000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 87.752 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 35.388 Mbytes ; DEN or POT disk file : 1.528 Mbytes.
================================================================================

DATASET 21 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 11442
mqgrid = 3001 natom = 2 nfft = 225000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 94.850 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 36.666 Mbytes ; DEN or POT disk file : 1.719 Mbytes.
================================================================================

DATASET 22 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 11861
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 104.767 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 38.009 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 23 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 12312
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 106.501 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 39.454 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 24 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 12750
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 108.185 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 40.857 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 25 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 25.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 13181
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 109.843 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 42.238 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 26 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 26.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 13625
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 111.550 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 43.661 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 27 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 27.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 14149
mqgrid = 3001 natom = 2 nfft = 262440 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 113.565 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 45.340 Mbytes ; DEN or POT disk file : 2.004 Mbytes.
================================================================================

DATASET 28 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 28.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 14612
mqgrid = 3001 natom = 2 nfft = 324000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 128.998 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 46.824 Mbytes ; DEN or POT disk file : 2.474 Mbytes.
================================================================================

DATASET 29 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 29.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 15068
mqgrid = 3001 natom = 2 nfft = 324000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 130.752 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 48.285 Mbytes ; DEN or POT disk file : 2.474 Mbytes.
================================================================================

DATASET 30 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 30.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 90 mkmem = 21 mpssoang= 4 mpw = 15508
mqgrid = 3001 natom = 2 nfft = 324000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 132.444 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 49.695 Mbytes ; DEN or POT disk file : 2.474 Mbytes.
================================================================================

DATASET 31 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 15972
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 139.030 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 51.182 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 32 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 16461
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 140.910 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 52.749 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 33 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 16954
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 142.806 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 54.328 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 34 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 34.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 17427
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 144.625 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 55.844 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 35 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 35.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 17951
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 146.640 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 57.523 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 36 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 36.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 18438
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 148.512 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 59.084 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 37 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 37.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 96 mkmem = 21 mpssoang= 4 mpw = 18945
mqgrid = 3001 natom = 2 nfft = 345600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 150.462 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 60.708 Mbytes ; DEN or POT disk file : 2.639 Mbytes.
================================================================================

DATASET 38 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 38.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 100 mkmem = 21 mpssoang= 4 mpw = 19430
mqgrid = 3001 natom = 2 nfft = 360000 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 155.528 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 62.262 Mbytes ; DEN or POT disk file : 2.749 Mbytes.
================================================================================

DATASET 39 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 39.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 100 mkmem = 21 mpssoang= 4 mpw = 19938
mqgrid = 3001 natom = 2 nfft = 409600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 168.480 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 63.890 Mbytes ; DEN or POT disk file : 3.127 Mbytes.
================================================================================

DATASET 40 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 40.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1
P mgfft = 100 mkmem = 21 mpssoang= 4 mpw = 20464
mqgrid = 3001 natom = 2 nfft = 409600 nkpt = 21
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 12 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 170.503 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 65.576 Mbytes ; DEN or POT disk file : 3.127 Mbytes.
================================================================================

-outvars: echo values of preprocessed input variables --------
acell 6.2038000000E+00 6.2038000000E+00 1.0011900000E+01 Bohr
amu 6.53900000E+01 1.59994000E+01
diemac 1.20000000E+01
ecut1 4.00000000E+01 Hartree
ecut2 4.20000000E+01 Hartree
ecut3 4.40000000E+01 Hartree
ecut4 4.60000000E+01 Hartree
ecut5 4.80000000E+01 Hartree
ecut6 5.00000000E+01 Hartree
ecut7 5.20000000E+01 Hartree
ecut8 5.40000000E+01 Hartree
ecut9 5.60000000E+01 Hartree
ecut10 5.80000000E+01 Hartree
ecut11 6.00000000E+01 Hartree
ecut12 6.20000000E+01 Hartree
ecut13 6.40000000E+01 Hartree
ecut14 6.60000000E+01 Hartree
ecut15 6.80000000E+01 Hartree
ecut16 7.00000000E+01 Hartree
ecut17 7.20000000E+01 Hartree
ecut18 7.40000000E+01 Hartree
ecut19 7.60000000E+01 Hartree
ecut20 7.80000000E+01 Hartree
ecut21 8.00000000E+01 Hartree
ecut22 8.20000000E+01 Hartree
ecut23 8.40000000E+01 Hartree
ecut24 8.60000000E+01 Hartree
ecut25 8.80000000E+01 Hartree
ecut26 9.00000000E+01 Hartree
ecut27 9.20000000E+01 Hartree
ecut28 9.40000000E+01 Hartree
ecut29 9.60000000E+01 Hartree
ecut30 9.80000000E+01 Hartree
ecut31 1.00000000E+02 Hartree
ecut32 1.02000000E+02 Hartree
ecut33 1.04000000E+02 Hartree
ecut34 1.06000000E+02 Hartree
ecut35 1.08000000E+02 Hartree
ecut36 1.10000000E+02 Hartree
ecut37 1.12000000E+02 Hartree
ecut38 1.14000000E+02 Hartree
ecut39 1.16000000E+02 Hartree
ecut40 1.18000000E+02 Hartree
iscf 5
ixc 7
jdtset 1 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 37 38 39 40
kpt 0.00000000E+00 0.00000000E+00 8.33333333E-02
1.66666667E-01 0.00000000E+00 8.33333333E-02
3.33333333E-01 0.00000000E+00 8.33333333E-02
5.00000000E-01 0.00000000E+00 8.33333333E-02
1.66666667E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 1.66666667E-01 8.33333333E-02
3.33333333E-01 3.33333333E-01 8.33333333E-02
0.00000000E+00 0.00000000E+00 2.50000000E-01
1.66666667E-01 0.00000000E+00 2.50000000E-01
3.33333333E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
1.66666667E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 1.66666667E-01 2.50000000E-01
3.33333333E-01 3.33333333E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 4.16666667E-01
1.66666667E-01 0.00000000E+00 4.16666667E-01
3.33333333E-01 0.00000000E+00 4.16666667E-01
5.00000000E-01 0.00000000E+00 4.16666667E-01
1.66666667E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 1.66666667E-01 4.16666667E-01
3.33333333E-01 3.33333333E-01 4.16666667E-01
kptrlen 3.72228000E+01
kptrlatt 6 0 0 0 6 0 0 0 6
P mkmem 21
natom 2
nband 10
ndtset 40
ngfft1 36 36 60
ngfft2 40 40 60
ngfft3 40 40 60
ngfft4 40 40 64
ngfft5 40 40 64
ngfft6 40 40 64
ngfft7 45 45 72
ngfft8 45 45 72
ngfft9 45 45 72
ngfft10 45 45 72
ngfft11 45 45 72
ngfft12 45 45 72
ngfft13 48 48 75
ngfft14 48 48 75
ngfft15 48 48 80
ngfft16 48 48 80
ngfft17 48 48 80
ngfft18 50 50 80
ngfft19 50 50 80
ngfft20 50 50 80
ngfft21 50 50 90
ngfft22 54 54 90
ngfft23 54 54 90
ngfft24 54 54 90
ngfft25 54 54 90
ngfft26 54 54 90
ngfft27 54 54 90
ngfft28 60 60 90
ngfft29 60 60 90
ngfft30 60 60 90
ngfft31 60 60 96
ngfft32 60 60 96
ngfft33 60 60 96
ngfft34 60 60 96
ngfft35 60 60 96
ngfft36 60 60 96
ngfft37 60 60 96
ngfft38 60 60 100
ngfft39 64 64 100
ngfft40 64 64 100
nkpt 21
nstep 60
nsym 12
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
symrel 1 0 0 0 1 0 0 0 1 1 1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 -1 0 0 0 1
-1 0 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 -1 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
-1 -1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-10 Hartree
typat 1 2
wtk 0.00926 0.05556 0.05556 0.02778 0.05556 0.11111
0.01852 0.00926 0.05556 0.05556 0.02778 0.05556
0.11111 0.01852 0.00926 0.05556 0.05556 0.02778
0.05556 0.11111 0.01852
xangst 7.0500566530E-16 1.8953887220E+00 0.0000000000E+00
5.9405937696E-16 1.8953887220E+00 2.0259816983E+00
xcart 1.3322676296E-15 3.5817656000E+00 0.0000000000E+00
1.1226095291E-15 3.5817656000E+00 3.8285505600E+00
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
3.3333333333E-01 6.6666666667E-01 3.8240000000E-01
znucl 30.00000 8.00000

================================================================================

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.

chkinp: Checking input parameters for consistency, jdtset= 4.

chkinp: Checking input parameters for consistency, jdtset= 5.

chkinp: Checking input parameters for consistency, jdtset= 6.

chkinp: Checking input parameters for consistency, jdtset= 7.

chkinp: Checking input parameters for consistency, jdtset= 8.

chkinp: Checking input parameters for consistency, jdtset= 9.

chkinp: Checking input parameters for consistency, jdtset=10.

chkinp: Checking input parameters for consistency, jdtset=11.

chkinp: Checking input parameters for consistency, jdtset=12.

chkinp: Checking input parameters for consistency, jdtset=13.

chkinp: Checking input parameters for consistency, jdtset=14.

chkinp: Checking input parameters for consistency, jdtset=15.

chkinp: Checking input parameters for consistency, jdtset=16.

chkinp: Checking input parameters for consistency, jdtset=17.

chkinp: Checking input parameters for consistency, jdtset=18.

chkinp: Checking input parameters for consistency, jdtset=19.

chkinp: Checking input parameters for consistency, jdtset=20.

chkinp: Checking input parameters for consistency, jdtset=21.

chkinp: Checking input parameters for consistency, jdtset=22.

chkinp: Checking input parameters for consistency, jdtset=23.

chkinp: Checking input parameters for consistency, jdtset=24.

chkinp: Checking input parameters for consistency, jdtset=25.

chkinp: Checking input parameters for consistency, jdtset=26.

chkinp: Checking input parameters for consistency, jdtset=27.

chkinp: Checking input parameters for consistency, jdtset=28.

chkinp: Checking input parameters for consistency, jdtset=29.

chkinp: Checking input parameters for consistency, jdtset=30.

chkinp: Checking input parameters for consistency, jdtset=31.

chkinp: Checking input parameters for consistency, jdtset=32.

chkinp: Checking input parameters for consistency, jdtset=33.

chkinp: Checking input parameters for consistency, jdtset=34.

chkinp: Checking input parameters for consistency, jdtset=35.

chkinp: Checking input parameters for consistency, jdtset=36.

chkinp: Checking input parameters for consistency, jdtset=37.

chkinp: Checking input parameters for consistency, jdtset=38.

chkinp: Checking input parameters for consistency, jdtset=39.

chkinp: Checking input parameters for consistency, jdtset=40.

================================================================================
== DATASET 1 ==================================================================

Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.2038000 0.0000000 0.0000000 G(1)= 0.1611915 0.0930640 0.0000000
R(2)= -3.1019000 5.3726484 0.0000000 G(2)= 0.0000000 0.1861279 0.0000000
R(3)= 0.0000000 0.0000000 10.0119000 G(3)= 0.0000000 0.0000000 0.0998811
Unit cell volume ucvol= 3.3370500E+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= 36 36 60
ecut(hartree)= 40.000 => boxcut(ratio)= 2.03821

--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is D:\璁＄畻鐗╃悊\Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\30-Zn.LDA.fhi
- pspatm: opening atomic psp file D:\璁＄畻鐗╃悊\Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\30-Zn.LDA.fhi
zinc, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 0 local
30.00000 12.00000 11001 znucl, zion, pspdat
6 7 3 0 527 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 53.82544930
--- l ekb(1:nproj) -->
1 2.222512
2 -11.189586
3 -1.177448
pspatm: atomic psp has been read and splines computed

- pspini: atom type 2 psp file is D:\璁＄畻鐗╃悊\Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\08-O.LDA.fhi
- pspatm: opening atomic psp file D:\璁＄畻鐗╃悊\Ab-initio\abinit-6.4.3\abinit-6.4.3\bin\08-O.LDA.fhi
oxygen, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
8.00000 6.00000 21003 znucl, zion, pspdat
6 7 3 2 473 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 3.67996594
--- l ekb(1:nproj) -->
0 2.914750
1 -2.952330
3 -3.448613
pspatm: atomic psp has been read and splines computed

1.03509747E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating 10 bands with npw= 4025 for ikpt= 1 by node 0
P newkpt: treating 10 bands with npw= 4017 for ikpt= 2 by node 0
P newkpt: treating 10 bands with npw= 4035 for ikpt= 3 by node 0
P newkpt: treating 10 bands with npw= 4030 for ikpt= 4 by node 0
P newkpt: treating 10 bands with npw= 4030 for ikpt= 5 by node 0
P newkpt: treating 10 bands with npw= 4034 for ikpt= 6 by node 0
P newkpt: treating 10 bands with npw= 4026 for ikpt= 7 by node 0
P newkpt: treating 10 bands with npw= 4031 for ikpt= 8 by node 0
P newkpt: treating 10 bands with npw= 4017 for ikpt= 9 by node 0
P newkpt: treating 10 bands with npw= 4028 for ikpt= 10 by node 0
P newkpt: treating 10 bands with npw= 4034 for ikpt= 11 by node 0
P newkpt: treating 10 bands with npw= 4029 for ikpt= 12 by node 0
P newkpt: treating 10 bands with npw= 4035 for ikpt= 13 by node 0
P newkpt: treating 10 bands with npw= 4026 for ikpt= 14 by node 0
P newkpt: treating 10 bands with npw= 4030 for ikpt= 15 by node 0
P newkpt: treating 10 bands with npw= 4020 for ikpt= 16 by node 0
P newkpt: treating 10 bands with npw= 4023 for ikpt= 17 by node 0
P newkpt: treating 10 bands with npw= 4038 for ikpt= 18 by node 0
P newkpt: treating 10 bands with npw= 4023 for ikpt= 19 by node 0
P newkpt: treating 10 bands with npw= 4038 for ikpt= 20 by node 0
P newkpt: treating 10 bands with npw= 4062 for ikpt= 21 by node 0

setup2: Arith. and geom. avg. npw (full set) are 4029.963 4029.955

jzwanzig · Post by **jzwanzig** » Sat May 07, 2011 12:34 pm

errors are usually printed in the log file, are you saving the log file? Your execution line should be something like

abinit < foo.files &> log &

so that the file log gets all the error messages. Also, I suggest you not use such a huge number of energies in your convergence test. Try something like

ndtset 5
ecut: 40 ecut+ 5

Probably there is some inconsistency in your input file, but it is being printed to the log file (not the .out file). It is taking a minute to run because it is first doing some checks on all 40 of your input files. By reducing the number of input files it generates you can debug your problem much faster.

hjli · Post by **hjli** » Sun May 08, 2011 1:29 am

thanks!professor!

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Input file for ecut test of ZnO??? please help me!

Input file for ecut test of ZnO??? please help me!

Re: Input file for ecut test of ZnO???

Re: Input file for ecut test of ZnO???

Re: Input file for ecut test of ZnO??? please help me!

Re: Input file for ecut test of ZnO??? please help me!

Re: Input file for ecut test of ZnO??? please help me!

Re: Input file for ecut test of ZnO??? please help me!