Program PWSCF v.7.2 starts on 5Nov2023 at 16:30: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 40 processors
MPI processes distributed on 2 nodes
61524 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Warning: card &CELL ignored
Warning: card CELL_DOFREE='IBRAV', ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
Presently stress not available with electric field and gates
WARNING: atomic wfc # 2 for atom typeZn has zero norm
WARNING: atomic wfc # 4 for atom typeZn has zero norm
R & G space division: proc/nbgrp/npool/nimage = 40
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1021 511 127 101655 35942 4491
Max 1022 512 128 101658 35944 4494
Sum 40859 20449 5101 4066271 1437721 179689
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 56.6918 a.u.
unit-cell volume = 17787.8757 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 71.0000 Ry
charge density cutoff = 568.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 local-TF mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 56.691784 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.162470 0.281407 0.000000 )
a(3) = ( 0.000000 0.000000 0.346920 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 3.553576 0.000000 )
b(3) = ( 0.000000 0.000000 2.882509 )
PseudoPot. # 1 for Zn read from file:
/project/phils/rhall/pseudo/Zn.pbe-tm-semi-gipaw-dc.UPF
MD5 check sum: 3438ef3eb64c971b81214bbe6b9fac0d
Pseudo is Norm-conserving + core correction, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1601 points, 2 beta functions with:
l(1) = 2
l(2) = 1
atomic species valence mass pseudopotential
Zn 12.00 65.38000 Zn( 1.00)
Starting magnetic structure
atomic species magnetization
Zn 0.100
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Zn tau( 1) = ( 0.2225382 0.1278260 0.2655555 )
--------------------------------------------
DFT-D3 Dispersion Correction (3-body terms):
--------------------------------------------
Reference C6 values for interpolation:
atom Coordination number C6
Zn 0.000 681.04
Zn 1.942 306.91
Values used:
atom Coordination number R0_AB[au] C6 C8
Zn 0.000 3.053 681.04 53103.64
Molecular C6 ( Ry / a.u.^6 ) = 681.04
number of k points= 1 Gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 4066271 G-vectors FFT dimensions: ( 432, 144, 150)
Smooth grid: 1437721 G-vectors FFT dimensions: ( 320, 100, 108)
Estimated max dynamical RAM per process > 144.86 MB
Estimated total dynamical RAM > 5.66 GB
Generating pointlists ...
new r_m : 0.1340 (alat units) 7.5988 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 11.0000, renormalised to 12.0000
negative rho (up, down): 1.316E-05 1.077E-05
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.0000 Ry au, 0.0000 Debye
Dipole field 0.0000 Ry au,
Potential amp. -0.0000 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.0000 Ry au, 0.0000 Debye
Dipole field 0.0000 Ry au,
Potential amp. -0.0000 Ry
Total length 53.8572 bohr
Starting wfcs are 9 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 6.7 secs
Self-consistent Calculation
iteration # 1 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
negative rho (up, down): 2.366E-01 1.891E-01
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.4908 Ry au, 1.2476 Debye
Dipole field 0.0003 Ry au,
Potential amp. -0.0374 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.4908 Ry au, 1.2476 Debye
Dipole field 0.0003 Ry au,
Potential amp. -0.0374 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 25.4 secs
total energy = -127.28793532 Ry
estimated scf accuracy < 50.61401387 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.88 Bohr mag/cell
iteration # 2 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 2.009E-01 1.644E-01
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.4720 Ry au, 1.1996 Debye
Dipole field 0.0003 Ry au,
Potential amp. -0.0359 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.4720 Ry au, 1.1996 Debye
Dipole field 0.0003 Ry au,
Potential amp. -0.0359 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 33.7 secs
total energy = -132.96528879 Ry
estimated scf accuracy < 0.08123344 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.09 Bohr mag/cell
iteration # 3 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 6.77E-04, avg # of iterations = 4.0
negative rho (up, down): 1.052E-01 1.047E-01
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.3957 Ry au, 1.0058 Debye
Dipole field 0.0003 Ry au,
Potential amp. -0.0301 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.3957 Ry au, 1.0058 Debye
Dipole field 0.0003 Ry au,
Potential amp. -0.0301 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 42.4 secs
total energy = -132.97653040 Ry
estimated scf accuracy < 0.04671642 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.05 Bohr mag/cell
iteration # 4 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.89E-04, avg # of iterations = 5.0
negative rho (up, down): 7.972E-02 8.355E-02
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.3348 Ry au, 0.8510 Debye
Dipole field 0.0002 Ry au,
Potential amp. -0.0255 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.3348 Ry au, 0.8510 Debye
Dipole field 0.0002 Ry au,
Potential amp. -0.0255 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 50.8 secs
total energy = -132.97727718 Ry
estimated scf accuracy < 0.00616862 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 5 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 5.14E-05, avg # of iterations = 13.5
negative rho (up, down): 4.161E-02 4.194E-02
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.0392 Ry au, 0.0997 Debye
Dipole field 0.0000 Ry au,
Potential amp. -0.0030 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.0392 Ry au, 0.0997 Debye
Dipole field 0.0000 Ry au,
Potential amp. -0.0030 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 61.2 secs
total energy = -132.97279761 Ry
estimated scf accuracy < 0.00506171 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 6 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.22E-05, avg # of iterations = 6.0
negative rho (up, down): 3.689E-02 3.709E-02
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0786 Ry au, -0.1999 Debye
Dipole field -0.0001 Ry au,
Potential amp. 0.0060 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0786 Ry au, -0.1999 Debye
Dipole field -0.0001 Ry au,
Potential amp. 0.0060 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 72.5 secs
total energy = -132.97222606 Ry
estimated scf accuracy < 0.00144801 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 7 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.21E-05, avg # of iterations = 8.5
negative rho (up, down): 2.793E-02 2.767E-02
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.3402 Ry au, -0.8647 Debye
Dipole field -0.0002 Ry au,
Potential amp. 0.0259 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.3402 Ry au, -0.8647 Debye
Dipole field -0.0002 Ry au,
Potential amp. 0.0259 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 80.9 secs
total energy = -132.97230555 Ry
estimated scf accuracy < 0.00106494 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 8 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.87E-06, avg # of iterations = 11.0
negative rho (up, down): 1.917E-02 1.925E-02
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.3310 Ry au, -0.8412 Debye
Dipole field -0.0002 Ry au,
Potential amp. 0.0252 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.3310 Ry au, -0.8412 Debye
Dipole field -0.0002 Ry au,
Potential amp. 0.0252 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 91.2 secs
total energy = -132.97225355 Ry
estimated scf accuracy < 0.00044741 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 9 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 3.73E-06, avg # of iterations = 4.0
negative rho (up, down): 1.190E-02 1.181E-02
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.2640 Ry au, -0.6709 Debye
Dipole field -0.0002 Ry au,
Potential amp. 0.0201 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.2640 Ry au, -0.6709 Debye
Dipole field -0.0002 Ry au,
Potential amp. 0.0201 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 103.8 secs
total energy = -132.97189274 Ry
estimated scf accuracy < 0.00028402 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 10 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 2.37E-06, avg # of iterations = 16.5
negative rho (up, down): 3.579E-03 3.448E-03
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0611 Ry au, -0.1552 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0046 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0611 Ry au, -0.1552 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0046 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 121.4 secs
total energy = -132.97173948 Ry
estimated scf accuracy < 0.00011269 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 11 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 9.39E-07, avg # of iterations = 18.0
negative rho (up, down): 3.238E-03 2.676E-03
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0264 Ry au, -0.0671 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0020 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0264 Ry au, -0.0671 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0020 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 135.0 secs
total energy = -132.97174520 Ry
estimated scf accuracy < 0.00001043 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 12 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 8.69E-08, avg # of iterations = 7.5
negative rho (up, down): 9.750E-04 1.006E-03
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0050 Ry au, -0.0126 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0004 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0050 Ry au, -0.0126 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0004 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 149.9 secs
total energy = -132.97175655 Ry
estimated scf accuracy < 0.00000505 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 13 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 4.21E-08, avg # of iterations = 6.0
negative rho (up, down): 6.552E-04 7.014E-04
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0079 Ry au, -0.0201 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0006 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole -0.0079 Ry au, -0.0201 Debye
Dipole field -0.0000 Ry au,
Potential amp. 0.0006 Ry
Total length 53.8572 bohr
total cpu time spent up to now is 168.2 secs
total energy = -132.97175207 Ry
estimated scf accuracy < 0.00000138 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 14 ecut= 71.00 Ry beta= 0.30
Davidson diagonalization with overlap
ethr = 1.15E-08, avg # of iterations = 8.5
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.0013 Ry au, 0.0033 Debye
Dipole field 0.0000 Ry au,
Potential amp. -0.0001 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.0013 Ry au, 0.0033 Debye
Dipole field 0.0000 Ry au,
Potential amp. -0.0001 Ry
Total length 53.8572 bohr
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.134) charge= 11.9984 magn= -0.0000
total cpu time spent up to now is 169.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 (179689 PWs) bands (ev):
-10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904
-0.9660 -0.2859
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 (179689 PWs) bands (ev):
-10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894
-0.9652 -0.2848
the Fermi energy is -5.1491 ev
! total energy = -132.97175590 Ry
estimated scf accuracy < 0.00000076 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -132.97175590 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -179.13301351 Ry
hartree contribution = 98.11086519 Ry
xc contribution = -42.89820298 Ry
ewald contribution = -9.05136535 Ry
DFT-D3 Dispersion = -0.00003924 Ry
electric field correction = 0.00000000 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
The non-local contrib. to forces
atom 1 type 1 force = -0.00075880 0.00034555 0.00033029
The ionic contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
The local contribution to forces
atom 1 type 1 force = -0.00131576 -0.00009953 0.00033131
The core correction contribution to forces
atom 1 type 1 force = -0.00009077 0.00002628 0.00003827
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = 0.00244572 -0.00031165 -0.00083241
DFT-D3 dispersion contribution to forces:
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.002602
Writing all to output data dir ./trial.epr.save/
init_run : 5.92s CPU 6.31s WALL ( 1 calls)
electrons : 160.03s CPU 163.22s WALL ( 1 calls)
forces : 2.58s CPU 2.60s WALL ( 1 calls)
force_dftd3 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.13s CPU 0.18s WALL ( 1 calls)
potinit : 1.38s CPU 1.60s WALL ( 1 calls)
hinit0 : 2.41s CPU 2.50s WALL ( 1 calls)
Called by electrons:
c_bands : 6.20s CPU 6.26s WALL ( 14 calls)
sum_band : 2.17s CPU 2.23s WALL ( 14 calls)
v_of_rho : 7.36s CPU 9.81s WALL ( 15 calls)
mix_rho : 143.64s CPU 144.13s WALL ( 14 calls)
energy_dftd3 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.05s CPU 0.05s WALL ( 60 calls)
init_us_2:cp : 0.05s CPU 0.05s WALL ( 60 calls)
cegterg : 6.12s CPU 6.17s WALL ( 28 calls)
Called by *egterg:
cdiaghg : 0.05s CPU 0.09s WALL ( 258 calls)
h_psi : 5.71s CPU 5.76s WALL ( 260 calls)
g_psi : 0.02s CPU 0.02s WALL ( 230 calls)
Called by h_psi:
h_psi:calbec : 0.12s CPU 0.13s WALL ( 260 calls)
vloc_psi : 5.54s CPU 5.58s WALL ( 260 calls)
add_vuspsi : 0.03s CPU 0.03s WALL ( 260 calls)
General routines
calbec : 0.12s CPU 0.13s WALL ( 268 calls)
fft : 5.49s CPU 7.61s WALL ( 356 calls)
ffts : 77.14s CPU 77.40s WALL ( 16003 calls)
fftw : 4.47s CPU 4.51s WALL ( 2150 calls)
interpolate : 0.67s CPU 0.71s WALL ( 30 calls)
Parallel routines
PWSCF : 2m48.89s CPU 2m53.39s WALL
This run was terminated on: 16:33: 0 5Nov2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Program GIPAW v.7.2 starts on 5Nov2023 at 16:33: 3
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 40 processors
MPI processes distributed on 2 nodes
R & G space division: proc/nbgrp/npool/nimage = 40
61140 MiB available memory on the printing compute node when the environment starts
***** This is GIPAW git revision *****
***** you can cite: N. Varini et al., Comp. Phys. Comm. 184, 1827 (2013) *****
***** in publications or presentations arising from this work. *****
Parallelizing q-star over 1 images
Waiting for input...
Reading input from standard input
------------------- Input file: --------------------
&inputgipaw
job = 'g_tensor'
prefix = 'trial.epr'
tmp_dir = '/work/rhall/qe/EPR/'
restart_mode = 'from_scratch'
verbosity = 'high'
diagonalization = 'cg'
q_gipaw = 0.01
spline_ps = .true.
/
Reading xml data from directory:
/work/rhall/qe/EPR/trial.epr.save/
WARNING: atomic wfc # 2 for atom typeZn has zero norm
WARNING: atomic wfc # 4 for atom typeZn has zero norm
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1021 511 127 101655 35942 4491
Max 1022 512 128 101658 35944 4494
Sum 40859 20449 5101 4066271 1437721 179689
Using Slab Decomposition
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.0013 Ry au, 0.0033 Debye
Dipole field 0.0000 Ry au,
Potential amp. -0.0001 Ry
Total length 53.8572 bohr
Adding external electric field
Computed dipole along edir(1) :
Dipole 0.0013 Ry au, 0.0033 Debye
Dipole field 0.0000 Ry au,
Potential amp. -0.0001 Ry
Total length 53.8572 bohr
Reading collected, re-writing distributed wavefunctions
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
GIPAW projectors -----------------------------------------------
atom= Zn l=0 rc= 2.0000 rs= 1.3333
atom= Zn l=0 rc= 2.0000 rs= 1.3333
atom= Zn l=1 rc= 2.0000 rs= 1.3333
atom= Zn l=1 rc= 2.0000 rs= 1.3333
atom= Zn l=2 rc= 2.0000 rs= 1.3333
projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= 0.99736377
projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99793902
-----------------------------------------------------------------
GIPAW integrals: -------------------------------------------
Atom i/j nmr_para nmr_dia epr_rmc epr_para epr_dia
Zn 1 1 0.44E+04 0.29E+00 0.16E+02 0.26E+06 0.31E+02
Zn 2 1 0.44E+04 0.27E+00 0.16E+02 0.26E+06 0.31E+02
Zn 2 2 0.44E+04 0.24E+00 0.16E+02 0.27E+06 0.31E+02
Zn 3 3 0.49E+02 0.41E+00 0.18E+02 0.28E+04 0.34E+02
Zn 4 3 0.48E+02 0.36E+00 0.17E+02 0.27E+04 0.34E+02
Zn 4 4 0.46E+02 0.32E+00 0.17E+02 0.27E+04 0.33E+02
Zn 5 5 0.80E+01 0.43E+00 0.11E+02 0.44E+03 0.54E+02
------------------------------------------------------------
smearing ngauss= 0 degauss= 0.0100 Ry
alpha_pv= 5.4085 eV
Number of occupied bands for each k-point:
k-point: 1 nbnd_occ= 6
k-point: 2 nbnd_occ= 6
q-space interpolation up to 85.20 Rydberg
GIPAW job: g_tensor
Largest allocated arrays est. size (Mb) dimensions
KS wavefunctions at k 0.69 Mb ( 4493, 10)
KS wavefunctions at k+q 0.69 Mb ( 4493, 10)
First-order wavefunctions 6.86 Mb ( 4493, 10, 10)
Charge/spin density 1.46 Mb ( 96000, 2)
Induced current 13.18 Mb ( 96000, 3,3,2)
Induced magnetic field 13.18 Mb ( 96000, 3,3,2)
NL pseudopotentials 0.55 Mb ( 4493, 8)
GIPAW NL terms 0.89 Mb ( 4493, 13)
(RHO,ZETA) => (RHO_UP,RHO_DOWN)
select_spin: s_maj=1 s_min=2 rho_diff= 0.000000
(RHO_UP,RHO_DOWN) => (RHO,ZETA)
Computing the magnetic susceptibility isolve=1 ethr= 0.1000E-13
Starting from scratch
k-point # 1 of 2 pool # 1 cpu time: 6.0
compute_u_kq: q = ( 0.0000, 0.0000, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 22.8
eigenvalues at k:
-10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904
-0.9660 -0.2859
eigenvalues at k+q:
-10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0483 -0.9951
-0.9705 -0.2531
cgsolve_all iterations 48 anorm= 0.80E-07
cgsolve_all iterations 47 anorm= 0.72E-07
cgsolve_all iterations 47 anorm= 0.79E-07
compute_u_kq: q = ( 0.0902, 0.0000, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 63.0
eigenvalues at k:
-10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904
-0.9660 -0.2859
eigenvalues at k+q:
-10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0482 -0.9951
-0.9709 -0.2520
cgsolve_all iterations 47 anorm= 0.87E-07
cgsolve_all iterations 47 anorm= 0.79E-07
cgsolve_all iterations 47 anorm= 0.75E-07
compute_u_kq: q = ( -0.0902, 0.0000, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 67.0
eigenvalues at k:
-10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904
-0.9660 -0.2859
eigenvalues at k+q:
-10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0482 -0.9951
-0.9709 -0.2520
cgsolve_all iterations 47 anorm= 0.87E-07
cgsolve_all iterations 47 anorm= 0.79E-07
cgsolve_all iterations 47 anorm= 0.75E-07
compute_u_kq: q = ( 0.0000, 0.0902, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 74.2
eigenvalues at k:
-10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904
-0.9660 -0.2859
eigenvalues at k+q:
-10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0481 -0.9950
-0.9716 -0.2512
cgsolve_all iterations 47 anorm= 0.82E-07
cgsolve_all iterations 47 anorm= 0.85E-07
cgsolve_all iterations 47 anorm= 0.81E-07
compute_u_kq: q = ( 0.0000, -0.0902, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 63.4
eigenvalues at k:
-10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904
-0.9660 -0.2859
eigenvalues at k+q:
-10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0481 -0.9950
-0.9716 -0.2512
cgsolve_all iterations 47 anorm= 0.82E-07
cgsolve_all iterations 47 anorm= 0.85E-07
cgsolve_all iterations 47 anorm= 0.81E-07
compute_u_kq: q = ( 0.0000, 0.0000, 0.0902)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 50.0
eigenvalues at k:
-10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904
-0.9660 -0.2859
eigenvalues at k+q:
-10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0481 -0.9961
-0.9705 -0.2509
cgsolve_all iterations 47 anorm= 0.80E-07
cgsolve_all iterations 47 anorm= 0.78E-07
cgsolve_all iterations 47 anorm= 0.75E-07
compute_u_kq: q = ( 0.0000, 0.0000, -0.0902)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 50.1
eigenvalues at k:
-10.0133 -10.0128 -10.0128 -10.0126 -10.0124 -5.8829 -1.0430 -0.9904
-0.9660 -0.2859
eigenvalues at k+q:
-10.0255 -10.0251 -10.0250 -10.0249 -10.0246 -5.8895 -1.0481 -0.9961
-0.9705 -0.2509
cgsolve_all iterations 47 anorm= 0.80E-07
cgsolve_all iterations 47 anorm= 0.78E-07
cgsolve_all iterations 47 anorm= 0.75E-07
k-point # 2 of 2 pool # 1 cpu time: 77.8
compute_u_kq: q = ( 0.0000, 0.0000, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 21.6
eigenvalues at k:
-10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894
-0.9652 -0.2848
eigenvalues at k+q:
-10.0255 -10.0250 -10.0250 -10.0248 -10.0246 -5.8896 -1.0482 -0.9951
-0.9705 -0.2530
cgsolve_all iterations 48 anorm= 0.79E-07
cgsolve_all iterations 47 anorm= 0.69E-07
cgsolve_all iterations 47 anorm= 0.77E-07
compute_u_kq: q = ( 0.0902, 0.0000, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 67.6
eigenvalues at k:
-10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894
-0.9652 -0.2848
eigenvalues at k+q:
-10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0482 -0.9950
-0.9709 -0.2519
cgsolve_all iterations 47 anorm= 0.86E-07
cgsolve_all iterations 47 anorm= 0.77E-07
cgsolve_all iterations 47 anorm= 0.79E-07
compute_u_kq: q = ( -0.0902, 0.0000, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 65.6
eigenvalues at k:
-10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894
-0.9652 -0.2848
eigenvalues at k+q:
-10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0482 -0.9950
-0.9709 -0.2519
cgsolve_all iterations 47 anorm= 0.86E-07
cgsolve_all iterations 47 anorm= 0.77E-07
cgsolve_all iterations 47 anorm= 0.79E-07
compute_u_kq: q = ( 0.0000, 0.0902, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 68.0
eigenvalues at k:
-10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894
-0.9652 -0.2848
eigenvalues at k+q:
-10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0481 -0.9950
-0.9716 -0.2511
cgsolve_all iterations 47 anorm= 0.81E-07
cgsolve_all iterations 47 anorm= 0.83E-07
cgsolve_all iterations 47 anorm= 0.79E-07
compute_u_kq: q = ( 0.0000, -0.0902, 0.0000)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 67.9
eigenvalues at k:
-10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894
-0.9652 -0.2848
eigenvalues at k+q:
-10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0481 -0.9950
-0.9716 -0.2511
cgsolve_all iterations 47 anorm= 0.81E-07
cgsolve_all iterations 47 anorm= 0.83E-07
cgsolve_all iterations 47 anorm= 0.79E-07
compute_u_kq: q = ( 0.0000, 0.0000, 0.0902)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 47.5
eigenvalues at k:
-10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894
-0.9652 -0.2848
eigenvalues at k+q:
-10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0481 -0.9961
-0.9705 -0.2508
cgsolve_all iterations 47 anorm= 0.79E-07
cgsolve_all iterations 47 anorm= 0.77E-07
cgsolve_all iterations 47 anorm= 0.79E-07
compute_u_kq: q = ( 0.0000, 0.0000, -0.0902)
Rotating WFCS
ethr = 1.00E-14, avg # of iterations = 47.7
eigenvalues at k:
-10.0129 -10.0124 -10.0124 -10.0122 -10.0120 -5.8830 -1.0422 -0.9894
-0.9652 -0.2848
eigenvalues at k+q:
-10.0255 -10.0250 -10.0250 -10.0248 -10.0245 -5.8896 -1.0481 -0.9961
-0.9705 -0.2508
cgsolve_all iterations 47 anorm= 0.79E-07
cgsolve_all iterations 47 anorm= 0.77E-07
cgsolve_all iterations 47 anorm= 0.79E-07
End of magnetic susceptibility calculation
f-sum rule (1st term):
-11.9970 -0.0040 -0.0000
-0.0040 -11.9924 0.0000
-0.0000 0.0000 -11.9949
f-sum rule (2nd term):
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
f-sum rule (should be -12.0000):
-11.9970 -0.0040 -0.0000
-0.0040 -11.9924 0.0000
-0.0000 0.0000 -11.9949
chi_bare pGv (HH) in paratec units:
-5.976616 0.012943 -0.001462
0.013301 -5.981299 -0.000272
-0.001415 -0.000213 -5.932287
-5.976616 0.012943 -0.001462
0.013301 -5.981299 -0.000272
-0.001415 -0.000213 -5.932287
chi_bare vGv (VV) in paratec units:
-5.020181 0.012806 -0.002505
0.012941 -5.026269 -0.000146
-0.002520 -0.000072 -4.976092
-5.020181 0.012806 -0.002505
0.012941 -5.026269 -0.000146
-0.002520 -0.000072 -4.976092
chi_bare pGv (HH) in 10^{-6} cm^3/mol:
-28.4014 0.0615 -0.0069
0.0632 -28.4237 -0.0013
-0.0067 -0.0010 -28.1908
chi_bare vGv (VV) in 10^{-6} cm^3/mol:
-23.8564 0.0609 -0.0119
0.0615 -23.8853 -0.0007
-0.0120 -0.0003 -23.6469
(RHO,ZETA) => (RHO_UP,RHO_DOWN)
Contributions to the EPR g-tensor (in ppm): -----------------------------
Relativistic mass correction bare : -0.07
Relativistic mass correction gipaw: -0.02
Delta_g SO - bare term:
0.01 0.00 -0.00
0.00 0.01 0.00
-0.00 -0.00 0.01
Delta_g SO - diamagnetic term:
0.02 0.00 -0.00
0.00 0.02 -0.00
-0.00 -0.00 0.02
Delta_g SO - paragnetic term:
-0.80 -0.02 0.03
-0.07 -0.88 0.02
0.02 -0.03 -0.79
Delta_g SOO - a la Paratec:
0.02 0.00 0.00
0.00 0.02 0.00
0.00 0.00 0.02
Delta_g SOO - Eq.(7):
0.02 0.00 0.00
0.00 0.02 0.00
0.00 0.00 0.02
Delta_g total (SOO a la Paratec): ---------------------------------------
-0.85 -0.02 0.03
-0.07 -0.92 0.02
0.02 -0.03 -0.83
Delta_g total (SOO as in Eq.(7)): ---------------------------------------
-0.85 -0.02 0.03
-0.07 -0.92 0.02
0.02 -0.03 -0.83
Initialization:
gipaw_setup : 0.09s CPU 0.17s WALL ( 1 calls)
Linear response
greenf : 79.55s CPU 79.90s WALL ( 42 calls)
cgsolve : 79.36s CPU 79.72s WALL ( 42 calls)
ch_psi : 77.37s CPU 77.71s WALL ( 1976 calls)
h_psiq : 74.48s CPU 74.80s WALL ( 1976 calls)
Apply operators
h_psi : 124.68s CPU 125.25s WALL ( 9408 calls)
apply_vel : 0.45s CPU 0.45s WALL ( 42 calls)
Induced current
j_para : 5.02s CPU 5.04s WALL ( 24 calls)
biot_savart : 0.71s CPU 1.01s WALL ( 1 calls)
Other routines
General routines
calbec : 5.87s CPU 5.93s WALL ( 20950 calls)
fft : 1.47s CPU 2.22s WALL ( 86 calls)
ffts : 0.18s CPU 0.19s WALL ( 20 calls)
fftw : 83.93s CPU 84.23s WALL ( 40952 calls)
davcio : 0.01s CPU 0.02s WALL ( 32 calls)
Parallel routines
fft_scatter : 49.43s CPU 49.92s WALL ( 41058 calls)
Plugins
GIPAW : 2m28.43s CPU 2m31.23s WALL
This run was terminated on: 16:35:34 5Nov2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=