|
|
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 30 mkmem = 60 mpssoang= 3 mpw = 1124
mqgrid = 3001 natom = 3 nfft = 27000 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 17.552 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 9.263 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
Biggest array : cg(disk), with 9.2635 MBytes.
memana : allocated an array of 9.263 Mbytes, for testing purposes.
memana : allocated 17.552 Mbytes, for testing purposes.
The job will continue.
DATASET 3 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 32 mkmem = 60 mpssoang= 3 mpw = 1282
mqgrid = 3001 natom = 3 nfft = 32768 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 20.344 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 10.565 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
Biggest array : cg(disk), with 10.5654 MBytes.
memana : allocated an array of 10.565 Mbytes, for testing purposes.
memana : allocated 20.344 Mbytes, for testing purposes.
The job will continue.
DATASET 4 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 32 mkmem = 60 mpssoang= 3 mpw = 1436
mqgrid = 3001 natom = 3 nfft = 32768 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 21.771 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 11.834 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
Biggest array : cg(disk), with 11.8343 MBytes.
memana : allocated an array of 11.834 Mbytes, for testing purposes.
memana : allocated 21.771 Mbytes, for testing purposes.
The job will continue.
DATASET 5 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 36 mkmem = 60 mpssoang= 3 mpw = 1604
mqgrid = 3001 natom = 3 nfft = 46656 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 26.525 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 13.219 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
Biggest array : cg(disk), with 13.2186 MBytes.
memana : allocated an array of 13.219 Mbytes, for testing purposes.
memana : allocated 26.525 Mbytes, for testing purposes.
The job will continue.
DATASET 6 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 36 mkmem = 60 mpssoang= 3 mpw = 1798
mqgrid = 3001 natom = 3 nfft = 46656 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 28.322 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 14.817 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
Biggest array : cg(disk), with 14.8171 MBytes.
memana : allocated an array of 14.817 Mbytes, for testing purposes.
memana : allocated 28.322 Mbytes, for testing purposes.
The job will continue.
DATASET 7 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 36 mkmem = 60 mpssoang= 3 mpw = 1960
mqgrid = 3001 natom = 3 nfft = 46656 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 29.823 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 16.152 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
Biggest array : cg(disk), with 16.1519 MBytes.
memana : allocated an array of 16.152 Mbytes, for testing purposes.
memana : allocated 29.823 Mbytes, for testing purposes.
The job will continue.
DATASET 8 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 36 mkmem = 60 mpssoang= 3 mpw = 2153
mqgrid = 3001 natom = 3 nfft = 46656 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 31.612 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 17.742 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
Biggest array : cg(disk), with 17.7422 MBytes.
memana : allocated an array of 17.742 Mbytes, for testing purposes.
memana : allocated 31.612 Mbytes, for testing purposes.
The job will continue.
DATASET 9 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 40 mkmem = 60 mpssoang= 3 mpw = 2331
mqgrid = 3001 natom = 3 nfft = 64000 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 37.250 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 19.209 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
Biggest array : cg(disk), with 19.2088 MBytes.
memana : allocated an array of 19.209 Mbytes, for testing purposes.
memana : allocated 37.250 Mbytes, for testing purposes.
The job will continue.
DATASET 10 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 40 mkmem = 60 mpssoang= 3 mpw = 2546
mqgrid = 3001 natom = 3 nfft = 64000 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 39.243 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 20.980 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
Biggest array : cg(disk), with 20.9804 MBytes.
memana : allocated an array of 20.980 Mbytes, for testing purposes.
memana : allocated 39.243 Mbytes, for testing purposes.
The job will continue.
DATASET 11 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 40 mkmem = 60 mpssoang= 3 mpw = 2732
mqgrid = 3001 natom = 3 nfft = 64000 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 40.966 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 22.513 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
Biggest array : cg(disk), with 22.5130 MBytes.
memana : allocated an array of 22.513 Mbytes, for testing purposes.
memana : allocated 40.966 Mbytes, for testing purposes.
The job will continue.
DATASET 12 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 40 mkmem = 60 mpssoang= 3 mpw = 2937
mqgrid = 3001 natom = 3 nfft = 64000 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 42.866 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 24.202 Mbytes ; DEN or POT disk file : 0.490 Mbytes.
================================================================================
Biggest array : cg(disk), with 24.2021 MBytes.
memana : allocated an array of 24.202 Mbytes, for testing purposes.
memana : allocated 42.866 Mbytes, for testing purposes.
The job will continue.
DATASET 13 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 45 mkmem = 60 mpssoang= 3 mpw = 3148
mqgrid = 3001 natom = 3 nfft = 91125 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 50.932 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 25.941 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
Biggest array : cg(disk), with 25.9407 MBytes.
memana : allocated an array of 25.941 Mbytes, for testing purposes.
memana : allocated 50.932 Mbytes, for testing purposes.
The job will continue.
DATASET 14 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 14.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 45 mkmem = 60 mpssoang= 3 mpw = 3372
mqgrid = 3001 natom = 3 nfft = 91125 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 53.007 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 27.786 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
Biggest array : cg(disk), with 27.7864 MBytes.
memana : allocated an array of 27.786 Mbytes, for testing purposes.
memana : allocated 53.007 Mbytes, for testing purposes.
The job will continue.
DATASET 15 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 15.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 45 mkmem = 60 mpssoang= 3 mpw = 3593
mqgrid = 3001 natom = 3 nfft = 91125 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 55.055 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 29.607 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
Biggest array : cg(disk), with 29.6074 MBytes.
memana : allocated an array of 29.607 Mbytes, for testing purposes.
memana : allocated 55.055 Mbytes, for testing purposes.
The job will continue.
DATASET 16 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 16.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 45 mkmem = 60 mpssoang= 3 mpw = 3816
mqgrid = 3001 natom = 3 nfft = 91125 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 57.121 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 31.445 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
Biggest array : cg(disk), with 31.4449 MBytes.
memana : allocated an array of 31.445 Mbytes, for testing purposes.
memana : allocated 57.121 Mbytes, for testing purposes.
The job will continue.
DATASET 17 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 17.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 48 mkmem = 60 mpssoang= 3 mpw = 4042
mqgrid = 3001 natom = 3 nfft = 110592 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 63.814 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 33.307 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
Biggest array : cg(disk), with 33.3071 MBytes.
memana : allocated an array of 33.307 Mbytes, for testing purposes.
memana : allocated 63.814 Mbytes, for testing purposes.
The job will continue.
DATASET 18 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 18.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 48 mkmem = 60 mpssoang= 3 mpw = 4282
mqgrid = 3001 natom = 3 nfft = 110592 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 66.038 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 35.285 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
Biggest array : cg(disk), with 35.2846 MBytes.
memana : allocated an array of 35.285 Mbytes, for testing purposes.
memana : allocated 66.038 Mbytes, for testing purposes.
The job will continue.
DATASET 19 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 19.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 48 mkmem = 60 mpssoang= 3 mpw = 4535
mqgrid = 3001 natom = 3 nfft = 110592 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 68.382 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 37.369 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
Biggest array : cg(disk), with 37.3692 MBytes.
memana : allocated an array of 37.369 Mbytes, for testing purposes.
memana : allocated 68.382 Mbytes, for testing purposes.
The job will continue.
DATASET 20 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 20.
intxc = 0 ionmov = 0 iscf = 5 xclevel = 1
lmnmax = 2 lnmax = 2 mband = 9 mffmem = 1
P mgfft = 48 mkmem = 60 mpssoang= 3 mpw = 4771
mqgrid = 3001 natom = 3 nfft = 110592 nkpt = 60
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 70.569 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 39.314 Mbytes ; DEN or POT disk file : 0.846 Mbytes.
================================================================================
Biggest array : cg(disk), with 39.3138 MBytes.
memana : allocated an array of 39.314 Mbytes, for testing purposes.
memana : allocated 70.569 Mbytes, for testing purposes.
The job will continue.
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 9.6528500000E+00 9.6528500000E+00 9.6528500000E+00 Bohr
amu 9.12240000E+01 1.59994000E+01
diemac 3.00000000E+00
ecut1 2.00000000E+01 Hartree
ecut2 2.20000000E+01 Hartree
ecut3 2.40000000E+01 Hartree
ecut4 2.60000000E+01 Hartree
ecut5 2.80000000E+01 Hartree
ecut6 3.00000000E+01 Hartree
ecut7 3.20000000E+01 Hartree
ecut8 3.40000000E+01 Hartree
ecut9 3.60000000E+01 Hartree
ecut10 3.80000000E+01 Hartree
ecut11 4.00000000E+01 Hartree
ecut12 4.20000000E+01 Hartree
ecut13 4.40000000E+01 Hartree
ecut14 4.60000000E+01 Hartree
ecut15 4.80000000E+01 Hartree
ecut16 5.00000000E+01 Hartree
ecut17 5.20000000E+01 Hartree
ecut18 5.40000000E+01 Hartree
ecut19 5.60000000E+01 Hartree
ecut20 5.80000000E+01 Hartree
- fftalg 112
iscf 5
jdtset 1 2 3 4 5 6 7 8 9 10
11 12 13 14 15 16 17 18 19 20
kpt -6.25000000E-02 -1.25000000E-01 0.00000000E+00
-6.25000000E-02 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -1.87500000E-01 0.00000000E+00
-6.25000000E-02 -1.87500000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.12500000E-01 0.00000000E+00
-6.25000000E-02 -3.12500000E-01 6.25000000E-02
-1.87500000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 -2.50000000E-01 6.25000000E-02
-6.25000000E-02 -2.50000000E-01 1.25000000E-01
-6.25000000E-02 5.00000000E-01 0.00000000E+00
-1.25000000E-01 -4.37500000E-01 0.00000000E+00
-6.25000000E-02 -4.37500000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 6.25000000E-02
-6.25000000E-02 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.12500000E-01 0.00000000E+00
-1.87500000E-01 -3.12500000E-01 6.25000000E-02
-1.25000000E-01 -3.12500000E-01 1.25000000E-01
-6.25000000E-02 -3.12500000E-01 1.87500000E-01
-6.25000000E-02 3.75000000E-01 0.00000000E+00
-1.25000000E-01 4.37500000E-01 0.00000000E+00
-1.87500000E-01 5.00000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 0.00000000E+00
-1.87500000E-01 -4.37500000E-01 6.25000000E-02
-1.25000000E-01 -4.37500000E-01 1.25000000E-01
-6.25000000E-02 -4.37500000E-01 1.87500000E-01
-3.12500000E-01 -3.75000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 6.25000000E-02
-1.87500000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.87500000E-01
-6.25000000E-02 -3.75000000E-01 2.50000000E-01
-6.25000000E-02 2.50000000E-01 0.00000000E+00
-1.25000000E-01 3.12500000E-01 0.00000000E+00
-1.87500000E-01 3.75000000E-01 0.00000000E+00
-2.50000000E-01 4.37500000E-01 0.00000000E+00
-3.12500000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 6.25000000E-02
-1.87500000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 -4.37500000E-01 0.00000000E+00
-3.12500000E-01 -4.37500000E-01 6.25000000E-02
-2.50000000E-01 -4.37500000E-01 1.25000000E-01
-1.87500000E-01 -4.37500000E-01 1.87500000E-01
-1.25000000E-01 -4.37500000E-01 2.50000000E-01
-6.25000000E-02 -4.37500000E-01 3.12500000E-01
-6.25000000E-02 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.87500000E-01 0.00000000E+00
-1.87500000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.12500000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptrlatt 8 -8 8 -8 8 8 -8 -8 8
kptrlen 7.72228000E+01
P mkmem 60
natom 3
nband 9
ndtset 20
ngfft1 30 30 30
ngfft2 30 30 30
ngfft3 32 32 32
ngfft4 32 32 32
ngfft5 36 36 36
ngfft6 36 36 36
ngfft7 36 36 36
ngfft8 36 36 36
ngfft9 40 40 40
ngfft10 40 40 40
ngfft11 40 40 40
ngfft12 40 40 40
ngfft13 45 45 45
ngfft14 45 45 45
ngfft15 45 45 45
ngfft16 45 45 45
ngfft17 48 48 48
ngfft18 48 48 48
ngfft19 48 48 48
ngfft20 48 48 48
nkpt 60
nstep 60
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
toldfe 1.00000000E-10 Hartree
typat 1 2 2
wtk 0.01172 0.01172 0.01172 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.01172
0.02344 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.01172 0.01172 0.01172 0.02344
0.01172 0.02344 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.01172 0.01172 0.01172
0.01172 0.01172 0.02344 0.02344 0.01172 0.02344
0.02344 0.02344 0.02344 0.02344 0.01172 0.01172
0.01172 0.01172
outvars : Printing only first 50 k-points.
At line 336 of file psp1in.F90 (unit = 9, file = './40zr.psp_mod')
Fortran runtime error: End of file
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2770170545E+00 1.2770170545E+00 1.2770170545E+00
3.8310511635E+00 3.8310511635E+00 3.8310511635E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4132125000E+00 2.4132125000E+00 2.4132125000E+00
7.2396375000E+00 7.2396375000E+00 7.2396375000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
7.5000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 40.00000 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.
DATA TYPE INFORMATION:
REAL: Data type name: REAL(DP)
Kind value: 8
Precision: 15
Smallest nonnegligible quantity relative to 1: 0.22204460E-15
Smallest positive number: 0.22250739-307
Largest representable number: 0.17976931+309
INTEGER: Data type name: INTEGER(default)
Kind value: 4
Bit size: 32
Largest representable number: 2147483647
LOGICAL: Data type name: LOGICAL
Kind value: 4
CHARACTER: Data type name: CHARACTER Kind value: 1
==== OpenMP parallelism is OFF ====
MPI-IO support is OFF
================================================================================
== DATASET 1 ==================================================================
- nproc = 1
getdim_nloc : deduce lmnmax = 8, lnmax = 2,
lmnmaxso= 8, lnmaxso= 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Unit cell volume ucvol= 2.2485714E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.18566
- pspini: atom type 1 psp file is ./40zr.psp_mod
- pspatm: opening atomic psp file ./40zr.psp_mod
- Troullier-Martins psp for element Zr Thu Oct 27 17:39:38 EDT 1994
- 40.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.092 6.343 0 2.8182005 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.621 2.683 1 3.3994115 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 9.141 12.169 1 2.5183299 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
3.37554947056294 0.06892241504968 2.31334764184227 rchrg,fchrg,qchrg |
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