mirror of https://gitlab.com/QEF/q-e.git
2140 lines
76 KiB
Plaintext
2140 lines
76 KiB
Plaintext
|
|
Program PWSCF v.7.1 starts on 22Jun2022 at 18:51: 5
|
|
|
|
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 4 processors
|
|
|
|
MPI processes distributed on 1 nodes
|
|
1114 MiB available memory on the printing compute node when the environment starts
|
|
|
|
Reading input from vdw-mbd-vc-relax.in
|
|
|
|
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
|
|
|
|
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
|
|
|
|
Message from routine setup:
|
|
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
|
|
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
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 86 86 30 1039 1039 208
|
|
Max 88 88 31 1040 1040 209
|
|
Sum 349 349 121 4159 4159 833
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 7.0103 a.u.
|
|
unit-cell volume = 245.3705 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 100.0000 Ry
|
|
scf convergence threshold = 1.0E-07
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
energy convergence thresh.= 1.0E-04
|
|
force convergence thresh. = 1.0E-03
|
|
press convergence thresh. = 5.0E-01
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
nstep = 50
|
|
|
|
|
|
celldm(1)= 7.010336 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) = ( 0.580130 0.000000 0.814524 )
|
|
a(2) = ( -0.290065 0.502407 0.814524 )
|
|
a(3) = ( -0.290065 -0.502407 0.814524 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.149169 0.000000 0.409237 )
|
|
b(2) = ( -0.574584 0.995209 0.409237 )
|
|
b(3) = ( -0.574584 -0.995209 0.409237 )
|
|
|
|
|
|
PseudoPot. # 1 for As read from file:
|
|
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
As 5.00 74.90000 As( 1.00)
|
|
|
|
12 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
|
|
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
|
|
|
|
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
|
|
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1875000
|
|
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1875000
|
|
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1875000
|
|
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.1875000
|
|
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.3750000
|
|
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.3750000
|
|
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.1875000
|
|
k( 9) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
|
|
k( 10) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1875000
|
|
|
|
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 1.11 MB
|
|
|
|
Estimated total dynamical RAM > 4.42 MB
|
|
|
|
TS-vdW initialization
|
|
---------------------
|
|
|
|
Determining TS-vdW damping function parameters...
|
|
ddamp = 20.000000
|
|
sR = 0.940000
|
|
Initializing species # 1 with atomic symbol As
|
|
Radial grid parameter: NrgpA is 525.
|
|
Radial grid parameter: gfctrA is 0.000204.
|
|
Radial grid parameter: dxA is 0.025000.
|
|
The number of valence electrons, eref, is 4.999999999081120.
|
|
The reference free atom volume, vref, is 103.798037929090199 bohr^3.
|
|
Determining intial radial grid cutoff...
|
|
An acceptable radial grid cutoff was determined by retaining 427 of 525 radial grid points.
|
|
The magnitude of the atomic pseudo-density at the radial grid cutoff is 1.567484E-06.
|
|
Using this radial grid cutoff value of 8.614892903759999 au:
|
|
The free atom volume computed with this cutoff is 102.805280934283189 bohr^3 with an error of 0.956%.
|
|
Linear grid spacing was computed as: 0.009614892903760 bohr.
|
|
The free atom static dipole polarizability is 29.000000 bohr^3.
|
|
The free atom homonuclear C6 coefficient is 246.000000 Hartree bohr^6.
|
|
The free atom vdW radius is 4.110000 bohr.
|
|
mbdlib: K-point grid set to 4 4 4, shift: 0.50
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 9.9996, renormalised to 10.0000
|
|
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 5.5
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-04, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -25.46958049 Ry
|
|
estimated scf accuracy < 0.01733214 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -25.46997086 Ry
|
|
estimated scf accuracy < 0.00103362 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-05, avg # of iterations = 3.4
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -25.47002455 Ry
|
|
estimated scf accuracy < 0.00000833 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.33E-08, avg # of iterations = 4.6
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -25.47003199 Ry
|
|
estimated scf accuracy < 0.00000093 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.25E-09, avg # of iterations = 2.0
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
|
|
|
|
-6.9953 4.4592 5.9272 5.9272 8.4257 10.9898 11.7665 11.7665
|
|
16.6588
|
|
|
|
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
|
|
|
|
-5.9318 0.3618 5.3517 5.6115 9.3065 10.4878 11.7153 13.5727
|
|
15.7903
|
|
|
|
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
|
|
|
|
-4.3654 -2.4859 4.7606 6.1577 7.8914 10.7874 12.6167 13.8692
|
|
17.8056
|
|
|
|
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
|
|
|
|
-6.3707 1.2580 4.9595 7.1478 8.5285 10.7997 12.4699 13.9464
|
|
15.4477
|
|
|
|
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
|
|
|
|
-5.5557 1.0799 3.5859 4.2845 7.5367 10.4465 13.6875 13.7622
|
|
16.9450
|
|
|
|
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
|
|
|
|
-3.8676 -1.8364 2.3491 4.2698 8.0349 11.6173 13.3866 15.7103
|
|
17.3588
|
|
|
|
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
|
|
|
|
-4.7238 -1.5055 3.0078 6.7053 7.7427 12.3198 13.0590 13.4985
|
|
16.1286
|
|
|
|
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
|
|
|
|
-4.0787 -1.5343 3.6983 3.7551 6.0436 10.1053 15.8872 17.7140
|
|
18.4824
|
|
|
|
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
|
|
|
|
-5.8749 0.8429 5.8516 5.8516 7.4051 10.0807 10.0807 12.0898
|
|
17.5002
|
|
|
|
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
|
|
|
|
-4.8760 -0.0705 2.4709 4.7647 7.5330 11.6409 12.0638 14.4494
|
|
17.8565
|
|
|
|
the Fermi energy is 9.7274 ev
|
|
|
|
! total energy = -25.49944459 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
smearing contrib. (-TS) = 0.00000000 Ry
|
|
internal energy E=F+TS = -25.49944459 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 7.71079854 Ry
|
|
hartree contribution = 1.25396950 Ry
|
|
xc contribution = -6.54927302 Ry
|
|
ewald contribution = -27.88552977 Ry
|
|
Dispersion Correction = -0.02940984 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.12372705
|
|
atom 2 type 1 force = -0.00000000 0.00000000 0.12372705
|
|
|
|
Total force = 0.174976 Total SCF correction = 0.000044
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 213.38
|
|
0.00166667 -0.00000000 -0.00000000 245.18 -0.00 -0.00
|
|
0.00000000 0.00166667 0.00000000 0.00 245.18 0.00
|
|
-0.00000000 0.00000000 0.00101833 -0.00 0.00 149.80
|
|
|
|
|
|
BFGS Geometry Optimization
|
|
Energy error = 0.0E+00 Ry
|
|
Gradient error = 1.2E-01 Ry/Bohr
|
|
Cell gradient error = 3.5E+02 kbar
|
|
|
|
number of scf cycles = 1
|
|
number of bfgs steps = 0
|
|
|
|
enthalpy new = -24.6654473333 Ry
|
|
|
|
new trust radius = 0.1864523687 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
new unit-cell volume = 211.21255 a.u.^3 ( 31.29847 Ang^3 )
|
|
density = 7.94763 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.555006132 -0.000000000 0.766047771
|
|
-0.277502892 0.480649364 0.766047776
|
|
-0.277502892 -0.480649364 0.766047776
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2827872866 0.2827872819 0.2827872819
|
|
As -0.2827872866 -0.2827872819 -0.2827872819
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 8.38284, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 8.5
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
WARNING: integrated charge= 10.00006788, expected= 10.00000000
|
|
|
|
total energy = -25.43409062 Ry
|
|
estimated scf accuracy < 0.01917618 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-04, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
WARNING: integrated charge= 10.00003623, expected= 10.00000000
|
|
|
|
total energy = -25.45103689 Ry
|
|
estimated scf accuracy < 0.00499717 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.00E-05, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
WARNING: integrated charge= 10.00001882, expected= 10.00000000
|
|
|
|
total energy = -25.45110764 Ry
|
|
estimated scf accuracy < 0.00076049 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.60E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -25.45105238 Ry
|
|
estimated scf accuracy < 0.00013959 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -25.45108003 Ry
|
|
estimated scf accuracy < 0.00000418 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.18E-08, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -25.45108296 Ry
|
|
estimated scf accuracy < 0.00000052 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.22E-09, avg # of iterations = 2.7
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1632 ( 531 PWs) bands (ev):
|
|
|
|
-5.9258 7.0672 8.1916 8.1916 11.2833 13.8210 14.3936 14.3936
|
|
18.5678
|
|
|
|
k =-0.1501-0.2601 0.2720 ( 522 PWs) bands (ev):
|
|
|
|
-4.6664 2.2378 7.2136 8.0769 11.9560 13.1516 13.4987 16.6061
|
|
18.2581
|
|
|
|
k = 0.3003 0.5201-0.0544 ( 520 PWs) bands (ev):
|
|
|
|
-2.8518 -0.9686 6.9795 7.9803 10.0728 13.7607 14.3827 16.3618
|
|
20.9172
|
|
|
|
k = 0.1501 0.2601 0.0544 ( 525 PWs) bands (ev):
|
|
|
|
-5.2533 3.5828 7.0454 9.3628 10.6482 13.7432 15.1927 16.6257
|
|
18.1219
|
|
|
|
k =-0.3003 0.0000 0.3807 ( 519 PWs) bands (ev):
|
|
|
|
-4.1352 3.3314 5.1549 6.1018 9.0790 13.0207 16.5629 17.0630
|
|
19.2409
|
|
|
|
k = 0.1501 0.7802 0.0544 ( 510 PWs) bands (ev):
|
|
|
|
-2.0697 -0.0649 3.6987 5.6722 10.0993 14.2982 15.8597 18.9305
|
|
20.3117
|
|
|
|
k = 0.0000 0.5201 0.1632 ( 521 PWs) bands (ev):
|
|
|
|
-3.3436 0.4056 4.7718 8.2728 10.0763 14.6774 16.0124 16.3053
|
|
18.6790
|
|
|
|
k = 0.6006 0.0000-0.2720 ( 510 PWs) bands (ev):
|
|
|
|
-2.4348 0.5079 4.9285 5.4485 7.5823 12.5958 18.7559 20.7283
|
|
21.7824
|
|
|
|
k = 0.0000 0.0000 0.4895 ( 522 PWs) bands (ev):
|
|
|
|
-4.3463 2.0061 8.1281 8.1281 10.6151 12.0156 12.0156 14.4426
|
|
20.5309
|
|
|
|
k = 0.4504 0.7802 0.1632 ( 520 PWs) bands (ev):
|
|
|
|
-3.0632 1.3675 3.8232 6.7744 9.4262 14.2707 14.8192 17.7631
|
|
20.2393
|
|
|
|
the Fermi energy is 11.9895 ev
|
|
|
|
! total energy = -25.45565619 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
smearing contrib. (-TS) = -0.00010700 Ry
|
|
internal energy E=F+TS = -25.45554919 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 9.92887830 Ry
|
|
hartree contribution = 0.92463392 Ry
|
|
xc contribution = -6.72728854 Ry
|
|
ewald contribution = -29.55012486 Ry
|
|
Dispersion Correction = -0.03164801 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.13821931
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.13821931
|
|
|
|
Total force = 0.195472 Total SCF correction = 0.000167
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 445.88
|
|
0.00332586 0.00000000 -0.00000000 489.25 0.00 -0.00
|
|
0.00000000 0.00332586 0.00000000 0.00 489.25 0.00
|
|
-0.00000000 0.00000000 0.00244132 -0.00 0.00 359.13
|
|
|
|
Energy error = 7.2E-02 Ry
|
|
Gradient error = 1.4E-01 Ry/Bohr
|
|
Cell gradient error = 1.4E+02 kbar
|
|
|
|
number of scf cycles = 2
|
|
number of bfgs steps = 1
|
|
|
|
enthalpy old = -24.6654473333 Ry
|
|
enthalpy new = -24.7377593333 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.2906461184 bohr
|
|
new conv_thr = 0.0000001000 Ry
|
|
|
|
new unit-cell volume = 183.34702 a.u.^3 ( 27.16923 Ang^3 )
|
|
density = 9.15553 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.538824130 -0.000000000 0.705523486
|
|
-0.269411926 0.466635339 0.705523513
|
|
-0.269411926 -0.466635339 0.705523513
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2647467944 0.2647467779 0.2647467779
|
|
As -0.2647467944 -0.2647467779 -0.2647467779
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 8.48024, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 10.2
|
|
Minimization algorithm failed to find Fermi energy: reverting to bisection
|
|
Possible cause: smearing is larger than the electronic band-gap.
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -25.39419019 Ry
|
|
estimated scf accuracy < 0.01528711 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.53E-04, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -25.40232751 Ry
|
|
estimated scf accuracy < 0.00274699 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.75E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -25.40226092 Ry
|
|
estimated scf accuracy < 0.00038708 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.87E-06, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -25.40232913 Ry
|
|
estimated scf accuracy < 0.00004564 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.56E-07, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -25.40233631 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.00E-09, avg # of iterations = 4.4
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -25.40233795 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-09, avg # of iterations = 1.0
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1772 ( 531 PWs) bands (ev):
|
|
|
|
-4.6430 9.7694 10.7367 10.7367 14.2760 17.6102 17.6102 17.8733
|
|
19.8590
|
|
|
|
k =-0.1547-0.2679 0.2953 ( 522 PWs) bands (ev):
|
|
|
|
-3.1489 4.0765 9.6677 11.7173 14.2303 14.3268 16.3055 19.7944
|
|
21.0463
|
|
|
|
k = 0.3093 0.5358-0.0591 ( 520 PWs) bands (ev):
|
|
|
|
-1.1205 0.6541 9.8796 10.3455 11.9516 15.7083 17.4440 19.5111
|
|
24.7310
|
|
|
|
k = 0.1547 0.2679 0.0591 ( 525 PWs) bands (ev):
|
|
|
|
-3.9638 6.1756 9.4464 11.3391 13.3072 17.6024 18.3735 19.2388
|
|
20.5656
|
|
|
|
k =-0.3093 0.0000 0.4134 ( 519 PWs) bands (ev):
|
|
|
|
-2.3595 5.5958 7.6311 8.0067 9.9876 16.1646 19.4461 20.4023
|
|
20.9099
|
|
|
|
k = 0.1547 0.8036 0.0591 ( 510 PWs) bands (ev):
|
|
|
|
0.2991 1.7477 5.1123 7.2466 12.5133 16.6483 18.3447 23.0501
|
|
23.5207
|
|
|
|
k = 0.0000 0.5358 0.1772 ( 521 PWs) bands (ev):
|
|
|
|
-1.7851 2.4829 7.1949 9.4883 13.3069 16.5709 19.1778 19.8327
|
|
21.2890
|
|
|
|
k = 0.6186 0.0000-0.2953 ( 510 PWs) bands (ev):
|
|
|
|
-0.5138 3.5126 5.4876 7.3306 9.0741 15.9186 21.6505 22.8431
|
|
25.4980
|
|
|
|
k = 0.0000 0.0000 0.5315 ( 522 PWs) bands (ev):
|
|
|
|
-2.2464 3.1781 10.8278 10.8278 13.5474 13.5474 13.9145 16.0348
|
|
24.4195
|
|
|
|
k = 0.4640 0.8036 0.1772 ( 520 PWs) bands (ev):
|
|
|
|
-0.2414 2.1105 5.6106 9.0513 10.9738 16.1634 18.1965 21.5584
|
|
22.8023
|
|
|
|
the Fermi energy is 14.2431 ev
|
|
|
|
! total energy = -25.40709120 Ry
|
|
estimated scf accuracy < 5.7E-09 Ry
|
|
smearing contrib. (-TS) = -0.00007818 Ry
|
|
internal energy E=F+TS = -25.40701301 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 12.32706725 Ry
|
|
hartree contribution = 0.58388705 Ry
|
|
xc contribution = -6.89456168 Ry
|
|
ewald contribution = -31.38964218 Ry
|
|
Dispersion Correction = -0.03376345 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.06780602
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.06780602
|
|
|
|
Total force = 0.095892 Total SCF correction = 0.000053
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 668.25
|
|
0.00451965 0.00000000 -0.00000000 664.86 0.00 -0.00
|
|
0.00000000 0.00451965 0.00000000 0.00 664.86 0.00
|
|
-0.00000000 0.00000000 0.00458866 -0.00 0.00 675.01
|
|
|
|
Energy error = 4.6E-02 Ry
|
|
Gradient error = 6.8E-02 Ry/Bohr
|
|
Cell gradient error = 1.8E+02 kbar
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
enthalpy old = -24.7377593333 Ry
|
|
enthalpy new = -24.7839073230 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0842701436 bohr
|
|
new conv_thr = 0.0000000678 Ry
|
|
|
|
new unit-cell volume = 189.06286 a.u.^3 ( 28.01623 Ang^3 )
|
|
density = 8.87874 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.544476067 0.000000000 0.712492518
|
|
-0.272237906 0.471530060 0.712492553
|
|
-0.272237906 -0.471530060 0.712492553
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2590674010 0.2590673807 0.2590673807
|
|
As -0.2590674010 -0.2590673807 -0.2590673807
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 10.30231, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 8.5
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -25.44043345 Ry
|
|
estimated scf accuracy < 0.00096026 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.60E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
WARNING: integrated charge= 10.00054995, expected= 10.00000000
|
|
|
|
total energy = -25.43993511 Ry
|
|
estimated scf accuracy < 0.00008932 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.93E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
WARNING: integrated charge= 9.99995463, expected= 10.00000000
|
|
|
|
total energy = -25.44082799 Ry
|
|
estimated scf accuracy < 0.00000978 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.78E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -25.44082767 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-09, avg # of iterations = 3.4
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1754 ( 531 PWs) bands (ev):
|
|
|
|
-4.7838 9.0475 10.3574 10.3574 13.4725 17.1760 17.1760 17.5811
|
|
19.1429
|
|
|
|
k =-0.1531-0.2651 0.2924 ( 522 PWs) bands (ev):
|
|
|
|
-3.3144 3.6697 9.2205 11.6741 13.2450 13.7195 15.5674 19.3929
|
|
20.1672
|
|
|
|
k = 0.3061 0.5302-0.0585 ( 520 PWs) bands (ev):
|
|
|
|
-1.3182 0.3504 9.6379 9.9259 11.3267 14.9274 16.8557 18.6414
|
|
24.0827
|
|
|
|
k = 0.1531 0.2651 0.0585 ( 525 PWs) bands (ev):
|
|
|
|
-4.1210 5.7427 9.1212 10.7411 12.7987 16.8368 18.0017 18.4814
|
|
19.5036
|
|
|
|
k =-0.3061 0.0000 0.4094 ( 519 PWs) bands (ev):
|
|
|
|
-2.5344 5.0093 7.4752 7.6973 9.2728 15.9453 18.8143 19.5729
|
|
19.9522
|
|
|
|
k = 0.1531 0.7953 0.0585 ( 510 PWs) bands (ev):
|
|
|
|
0.0806 1.4004 4.8389 6.8260 11.9550 15.9635 17.9128 22.3516
|
|
22.6909
|
|
|
|
k = 0.0000 0.5302 0.1754 ( 521 PWs) bands (ev):
|
|
|
|
-1.9877 2.1454 6.9839 8.9031 12.8531 15.6876 18.7390 19.1455
|
|
20.4552
|
|
|
|
k = 0.6122 0.0000-0.2924 ( 510 PWs) bands (ev):
|
|
|
|
-0.7654 3.4420 4.7924 7.0455 8.5404 15.6748 20.8189 21.7062
|
|
24.5306
|
|
|
|
k = 0.0000 0.0000 0.5263 ( 522 PWs) bands (ev):
|
|
|
|
-2.3857 2.6604 10.5436 10.5436 12.9435 12.9435 13.4342 15.1914
|
|
23.7604
|
|
|
|
k = 0.4592 0.7953 0.1754 ( 520 PWs) bands (ev):
|
|
|
|
-0.2975 1.4651 5.4000 8.7577 10.4006 15.4985 17.5798 20.8263
|
|
22.3554
|
|
|
|
the Fermi energy is 13.3624 ev
|
|
|
|
! total energy = -25.43988066 Ry
|
|
estimated scf accuracy < 8.4E-09 Ry
|
|
smearing contrib. (-TS) = 0.00006471 Ry
|
|
internal energy E=F+TS = -25.43994537 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.96395943 Ry
|
|
hartree contribution = 0.59203229 Ry
|
|
xc contribution = -6.83888121 Ry
|
|
ewald contribution = -31.12364262 Ry
|
|
Dispersion Correction = -0.03341325 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.04551507
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.04551507
|
|
|
|
Total force = 0.064368 Total SCF correction = 0.000018
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 525.41
|
|
0.00336625 -0.00000000 -0.00000000 495.19 -0.00 -0.00
|
|
0.00000000 0.00336625 0.00000000 0.00 495.19 0.00
|
|
-0.00000000 -0.00000000 0.00398246 -0.00 -0.00 585.84
|
|
|
|
Energy error = 1.3E-02 Ry
|
|
Gradient error = 4.6E-02 Ry/Bohr
|
|
Cell gradient error = 8.6E+01 kbar
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
enthalpy old = -24.7839073230 Ry
|
|
enthalpy new = -24.7972690488 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.1872256086 bohr
|
|
new conv_thr = 0.0000000455 Ry
|
|
|
|
new unit-cell volume = 189.16001 a.u.^3 ( 28.03062 Ang^3 )
|
|
density = 8.87418 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.542155645 0.000000000 0.718973705
|
|
-0.271077723 0.469520514 0.718973758
|
|
-0.271077723 -0.469520514 0.718973758
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2465727354 0.2465727069 0.2465727069
|
|
As -0.2465727354 -0.2465727069 -0.2465727069
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 10.00514, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 10.2
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -25.44655512 Ry
|
|
estimated scf accuracy < 0.00175149 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -25.44655649 Ry
|
|
estimated scf accuracy < 0.00014526 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.45E-06, avg # of iterations = 1.0
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1739 ( 531 PWs) bands (ev):
|
|
|
|
-4.7652 8.8641 10.4910 10.4910 13.4822 17.2668 17.2668 17.9287
|
|
19.0829
|
|
|
|
k =-0.1537-0.2662 0.2898 ( 522 PWs) bands (ev):
|
|
|
|
-3.2914 3.7094 9.0638 12.1720 12.7804 13.7506 15.6240 19.6245
|
|
19.9177
|
|
|
|
k = 0.3074 0.5325-0.0580 ( 520 PWs) bands (ev):
|
|
|
|
-1.2478 0.3552 9.7786 9.8190 11.2984 14.7561 16.8923 18.3537
|
|
23.7953
|
|
|
|
k = 0.1537 0.2662 0.0580 ( 525 PWs) bands (ev):
|
|
|
|
-4.0912 5.8092 9.2375 10.6437 12.7466 16.7371 18.2249 18.3363
|
|
19.0826
|
|
|
|
k =-0.3074 0.0000 0.4057 ( 519 PWs) bands (ev):
|
|
|
|
-2.5160 4.8836 7.6742 7.8220 9.0605 16.0758 18.8920 19.6370
|
|
19.9928
|
|
|
|
k = 0.1537 0.7987 0.0580 ( 510 PWs) bands (ev):
|
|
|
|
0.1379 1.4339 4.8615 6.7022 11.9246 16.0018 18.0020 22.2815
|
|
22.8615
|
|
|
|
k = 0.0000 0.5325 0.1739 ( 521 PWs) bands (ev):
|
|
|
|
-1.9428 2.1998 7.0690 8.7469 12.8454 15.4015 18.7456 19.2738
|
|
20.3988
|
|
|
|
k = 0.6148 0.0000-0.2898 ( 510 PWs) bands (ev):
|
|
|
|
-0.7236 3.7190 4.4434 7.1606 8.4647 15.6917 20.7325 21.5578
|
|
24.5224
|
|
|
|
k = 0.0000 0.0000 0.5216 ( 522 PWs) bands (ev):
|
|
|
|
-2.3688 2.4497 10.7509 10.7509 12.9449 12.9449 13.7449 15.1864
|
|
23.7655
|
|
|
|
k = 0.4611 0.7987 0.1739 ( 520 PWs) bands (ev):
|
|
|
|
-0.1527 1.1824 5.4880 8.8895 10.4428 15.5347 17.8232 20.9157
|
|
22.4292
|
|
|
|
the Fermi energy is 13.2166 ev
|
|
|
|
! total energy = -25.44656268 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
smearing contrib. (-TS) = 0.00000000 Ry
|
|
internal energy E=F+TS = -25.44656268 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.98125333 Ry
|
|
hartree contribution = 0.58273620 Ry
|
|
xc contribution = -6.83497248 Ry
|
|
ewald contribution = -31.14180269 Ry
|
|
Dispersion Correction = -0.03377704 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.01546715
|
|
atom 2 type 1 force = -0.00000000 -0.00000000 -0.01546715
|
|
|
|
Total force = 0.021874 Total SCF correction = 0.000082
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 513.16
|
|
0.00330704 -0.00000000 -0.00000000 486.48 -0.00 -0.00
|
|
-0.00000000 0.00330704 0.00000000 -0.00 486.48 0.00
|
|
-0.00000000 0.00000000 0.00385108 -0.00 0.00 566.51
|
|
|
|
Energy error = 6.4E-03 Ry
|
|
Gradient error = 1.5E-02 Ry/Bohr
|
|
Cell gradient error = 6.7E+01 kbar
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
enthalpy old = -24.7972690488 Ry
|
|
enthalpy new = -24.8036208753 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0432043467 bohr
|
|
new conv_thr = 0.0000000155 Ry
|
|
|
|
new unit-cell volume = 191.21173 a.u.^3 ( 28.33466 Ang^3 )
|
|
density = 8.77896 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.541618103 0.000000000 0.728215387
|
|
-0.270808949 0.469054988 0.728215437
|
|
-0.270808949 -0.469054988 0.728215437
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2494300241 0.2494299975 0.2494299975
|
|
As -0.2494300241 -0.2494299975 -0.2494299975
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 10.10730, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 7.8
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -25.45589514 Ry
|
|
estimated scf accuracy < 0.00011146 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.11E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -25.45592966 Ry
|
|
estimated scf accuracy < 0.00001276 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-07, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -25.45593225 Ry
|
|
estimated scf accuracy < 0.00000054 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.40E-09, avg # of iterations = 2.0
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1717 ( 531 PWs) bands (ev):
|
|
|
|
-4.8340 8.5080 10.4206 10.4206 13.2555 17.0721 17.0721 17.8308
|
|
18.9601
|
|
|
|
k =-0.1539-0.2665 0.2861 ( 522 PWs) bands (ev):
|
|
|
|
-3.3724 3.6026 8.7642 12.2602 12.3943 13.6054 15.4125 19.4996
|
|
19.5843
|
|
|
|
k = 0.3077 0.5330-0.0572 ( 520 PWs) bands (ev):
|
|
|
|
-1.3086 0.2473 9.5423 9.6864 11.1482 14.5065 16.6394 17.8837
|
|
23.2492
|
|
|
|
k = 0.1539 0.2665 0.0572 ( 525 PWs) bands (ev):
|
|
|
|
-4.1530 5.6762 9.1658 10.4048 12.5166 16.4088 17.9697 18.0252
|
|
18.7112
|
|
|
|
k =-0.3077 0.0000 0.4005 ( 519 PWs) bands (ev):
|
|
|
|
-2.6172 4.6170 7.6019 7.7900 8.8584 15.9396 18.7360 19.4855
|
|
19.8386
|
|
|
|
k = 0.1539 0.7995 0.0572 ( 510 PWs) bands (ev):
|
|
|
|
0.0146 1.3394 4.7816 6.4893 11.7038 15.8457 17.9071 21.9267
|
|
22.6663
|
|
|
|
k = 0.0000 0.5330 0.1717 ( 521 PWs) bands (ev):
|
|
|
|
-2.0122 2.0997 6.9529 8.5413 12.5707 15.0386 18.5150 19.1177
|
|
20.1544
|
|
|
|
k = 0.6154 0.0000-0.2861 ( 510 PWs) bands (ev):
|
|
|
|
-0.8209 3.6122 4.2307 7.1240 8.2778 15.4703 20.4277 21.2680
|
|
24.1910
|
|
|
|
k = 0.0000 0.0000 0.5150 ( 522 PWs) bands (ev):
|
|
|
|
-2.4921 2.1809 10.7166 10.7166 12.8390 12.8390 13.7104 15.0888
|
|
23.4610
|
|
|
|
k = 0.4616 0.7995 0.1717 ( 520 PWs) bands (ev):
|
|
|
|
-0.2791 0.9455 5.4301 8.8381 10.3521 15.4079 17.7539 20.7608
|
|
22.1174
|
|
|
|
the Fermi energy is 13.0513 ev
|
|
|
|
! total energy = -25.45559763 Ry
|
|
estimated scf accuracy < 4.4E-09 Ry
|
|
smearing contrib. (-TS) = 0.00000019 Ry
|
|
internal energy E=F+TS = -25.45559782 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.83420127 Ry
|
|
hartree contribution = 0.59272410 Ry
|
|
xc contribution = -6.81753365 Ry
|
|
ewald contribution = -31.03109057 Ry
|
|
Dispersion Correction = -0.03389896 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00241971
|
|
atom 2 type 1 force = -0.00000000 0.00000000 -0.00241971
|
|
|
|
Total force = 0.003422 Total SCF correction = 0.000003
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 479.45
|
|
0.00311513 -0.00000000 -0.00000000 458.25 -0.00 -0.00
|
|
-0.00000000 0.00311513 0.00000000 -0.00 458.25 0.00
|
|
-0.00000000 0.00000000 0.00354751 -0.00 0.00 521.86
|
|
|
|
Energy error = 2.1E-03 Ry
|
|
Gradient error = 2.4E-03 Ry/Bohr
|
|
Cell gradient error = 4.2E+01 kbar
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
enthalpy old = -24.8036208753 Ry
|
|
enthalpy new = -24.8056821529 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0314584646 bohr
|
|
new conv_thr = 0.0000000024 Ry
|
|
|
|
new unit-cell volume = 191.36708 a.u.^3 ( 28.35768 Ang^3 )
|
|
density = 8.77183 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.538782422 -0.000000000 0.736498815
|
|
-0.269391112 0.466599216 0.736498866
|
|
-0.269391112 -0.466599216 0.736498866
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2504568008 0.2504567749 0.2504567749
|
|
As -0.2504568008 -0.2504567749 -0.2504567749
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 10.00812, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -25.45709584 Ry
|
|
estimated scf accuracy < 0.00001520 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.52E-07, avg # of iterations = 1.2
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -25.45709661 Ry
|
|
estimated scf accuracy < 0.00000138 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-08, avg # of iterations = 1.0
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1697 ( 531 PWs) bands (ev):
|
|
|
|
-4.8470 8.3261 10.5165 10.5165 13.2893 17.0650 17.0650 17.9135
|
|
19.0349
|
|
|
|
k =-0.1547-0.2679 0.2829 ( 522 PWs) bands (ev):
|
|
|
|
-3.3872 3.6390 8.5812 12.3009 12.4043 13.6607 15.4487 19.3327
|
|
19.7138
|
|
|
|
k = 0.3093 0.5358-0.0566 ( 520 PWs) bands (ev):
|
|
|
|
-1.2816 0.2452 9.3861 9.7245 11.1822 14.4585 16.6004 17.6211
|
|
22.8769
|
|
|
|
k = 0.1547 0.2679 0.0566 ( 525 PWs) bands (ev):
|
|
|
|
-4.1512 5.7100 9.2394 10.3171 12.4452 16.3176 17.7698 17.9253
|
|
18.6709
|
|
|
|
k =-0.3093 0.0000 0.3960 ( 519 PWs) bands (ev):
|
|
|
|
-2.6483 4.5037 7.6259 7.8953 8.8491 15.9210 18.8073 19.6111
|
|
19.9858
|
|
|
|
k = 0.1547 0.8037 0.0566 ( 510 PWs) bands (ev):
|
|
|
|
-0.0118 1.3711 4.7998 6.3855 11.6555 15.9095 17.9851 21.8174
|
|
22.7068
|
|
|
|
k = 0.0000 0.5358 0.1697 ( 521 PWs) bands (ev):
|
|
|
|
-1.9987 2.1292 6.9368 8.4857 12.4402 14.8788 18.4752 19.1847
|
|
20.1724
|
|
|
|
k = 0.6187 0.0000-0.2829 ( 510 PWs) bands (ev):
|
|
|
|
-0.8184 3.5724 4.1887 7.2152 8.2368 15.3599 20.3591 21.2695
|
|
24.1417
|
|
|
|
k = 0.0000 0.0000 0.5092 ( 522 PWs) bands (ev):
|
|
|
|
-2.5548 2.0304 10.8361 10.8361 12.9268 12.9268 13.8940 15.2626
|
|
23.3773
|
|
|
|
k = 0.4640 0.8037 0.1697 ( 520 PWs) bands (ev):
|
|
|
|
-0.3554 0.8622 5.4726 8.9243 10.4495 15.4972 17.9425 20.8419
|
|
21.9726
|
|
|
|
the Fermi energy is 13.1129 ev
|
|
|
|
! total energy = -25.45707754 Ry
|
|
estimated scf accuracy < 8.2E-10 Ry
|
|
smearing contrib. (-TS) = 0.00000135 Ry
|
|
internal energy E=F+TS = -25.45707890 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.81808023 Ry
|
|
hartree contribution = 0.59517823 Ry
|
|
xc contribution = -6.81685948 Ry
|
|
ewald contribution = -31.01938599 Ry
|
|
Dispersion Correction = -0.03409188 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.00196512
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00196512
|
|
|
|
Total force = 0.002779 Total SCF correction = 0.000007
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 476.45
|
|
0.00314711 -0.00000000 -0.00000000 462.96 -0.00 -0.00
|
|
-0.00000000 0.00314711 0.00000000 -0.00 462.96 0.00
|
|
-0.00000000 0.00000000 0.00342236 -0.00 0.00 503.45
|
|
|
|
Energy error = 9.5E-04 Ry
|
|
Gradient error = 2.0E-03 Ry/Bohr
|
|
Cell gradient error = 3.7E+01 kbar
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 6
|
|
|
|
enthalpy old = -24.8056821529 Ry
|
|
enthalpy new = -24.8066340484 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0398392300 bohr
|
|
new conv_thr = 0.0000000020 Ry
|
|
|
|
new unit-cell volume = 190.48005 a.u.^3 ( 28.22623 Ang^3 )
|
|
density = 8.81268 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.533703478 -0.000000000 0.747104025
|
|
-0.266851649 0.462200721 0.747104080
|
|
-0.266851649 -0.462200721 0.747104080
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2507298357 0.2507298100 0.2507298100
|
|
As -0.2507298357 -0.2507298100 -0.2507298100
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 9.95343, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 8.7
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.98E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -25.45461188 Ry
|
|
estimated scf accuracy < 0.00000599 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.99E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -25.45461237 Ry
|
|
estimated scf accuracy < 0.00000149 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -25.45460980 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.35E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -25.45461004 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.50E-11, avg # of iterations = 3.5
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
|
|
|
|
-4.8290 8.1566 10.7525 10.7525 13.4908 17.1777 17.1777 18.1632
|
|
19.0152
|
|
|
|
k =-0.1561-0.2704 0.2789 ( 522 PWs) bands (ev):
|
|
|
|
-3.3646 3.7691 8.4069 12.4230 12.5593 13.8518 15.6282 19.2248
|
|
20.0297
|
|
|
|
k = 0.3123 0.5409-0.0558 ( 520 PWs) bands (ev):
|
|
|
|
-1.1886 0.3062 9.2501 9.8658 11.3261 14.5023 16.6774 17.3737
|
|
22.4768
|
|
|
|
k = 0.1561 0.2704 0.0558 ( 525 PWs) bands (ev):
|
|
|
|
-4.1089 5.8579 9.4327 10.2669 12.4454 16.2934 17.5858 17.9122
|
|
18.7575
|
|
|
|
k =-0.3123 0.0000 0.3904 ( 519 PWs) bands (ev):
|
|
|
|
-2.6443 4.4254 7.7363 8.1240 8.9404 15.9826 19.0364 19.9300
|
|
20.3457
|
|
|
|
k = 0.1561 0.8113 0.0558 ( 510 PWs) bands (ev):
|
|
|
|
0.0179 1.4879 4.8840 6.3093 11.6848 16.1107 18.2072 21.7820
|
|
22.8475
|
|
|
|
k = 0.0000 0.5409 0.1673 ( 521 PWs) bands (ev):
|
|
|
|
-1.9281 2.2492 6.9839 8.4904 12.3422 14.7649 18.5455 19.4059
|
|
20.3434
|
|
|
|
k = 0.6246 0.0000-0.2789 ( 510 PWs) bands (ev):
|
|
|
|
-0.7515 3.5998 4.1883 7.4195 8.2602 15.2979 20.3886 21.4073
|
|
24.1920
|
|
|
|
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
|
|
|
|
-2.5967 1.8887 11.0999 11.0999 13.1545 13.1545 14.2869 15.6410
|
|
23.3874
|
|
|
|
k = 0.4684 0.8113 0.1673 ( 520 PWs) bands (ev):
|
|
|
|
-0.4055 0.8143 5.5991 9.1294 10.6868 15.7371 18.3500 21.0065
|
|
21.9791
|
|
|
|
the Fermi energy is 13.3280 ev
|
|
|
|
! total energy = -25.45477348 Ry
|
|
estimated scf accuracy < 9.4E-10 Ry
|
|
smearing contrib. (-TS) = 0.00000309 Ry
|
|
internal energy E=F+TS = -25.45477657 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.87742716 Ry
|
|
hartree contribution = 0.59176776 Ry
|
|
xc contribution = -6.82474410 Ry
|
|
ewald contribution = -31.06475601 Ry
|
|
Dispersion Correction = -0.03447137 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.00311580
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00311580
|
|
|
|
Total force = 0.004406 Total SCF correction = 0.000002
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 488.60
|
|
0.00332107 -0.00000000 -0.00000000 488.55 -0.00 -0.00
|
|
-0.00000000 0.00332107 0.00000000 -0.00 488.55 0.00
|
|
-0.00000000 0.00000000 0.00332208 -0.00 0.00 488.69
|
|
|
|
Energy error = 7.1E-04 Ry
|
|
Gradient error = 3.1E-03 Ry/Bohr
|
|
Cell gradient error = 1.1E+01 kbar
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 7
|
|
|
|
enthalpy old = -24.8066340484 Ry
|
|
enthalpy new = -24.8073449516 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0076102157 bohr
|
|
new conv_thr = 0.0000000031 Ry
|
|
|
|
new unit-cell volume = 189.93509 a.u.^3 ( 28.14548 Ang^3 )
|
|
density = 8.83797 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.533085632 -0.000000000 0.746694421
|
|
-0.266542729 0.461665651 0.746694478
|
|
-0.266542729 -0.461665651 0.746694478
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2502454899 0.2502454638 0.2502454638
|
|
As -0.2502454899 -0.2502454638 -0.2502454638
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 9.97131, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.3
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.82E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -25.45287187 Ry
|
|
estimated scf accuracy < 0.00000382 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.82E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -25.45287139 Ry
|
|
estimated scf accuracy < 0.00000060 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.02E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -25.45287037 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.06E-10, avg # of iterations = 2.0
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000-0.0000 0.1674 ( 531 PWs) bands (ev):
|
|
|
|
-4.8113 8.2026 10.8031 10.8031 13.5686 17.2368 17.2368 18.2392
|
|
19.0515
|
|
|
|
k =-0.1563-0.2708 0.2790 ( 522 PWs) bands (ev):
|
|
|
|
-3.3436 3.8114 8.4389 12.5168 12.5648 13.9080 15.7004 19.2858
|
|
20.0906
|
|
|
|
k = 0.3126 0.5415-0.0558 ( 520 PWs) bands (ev):
|
|
|
|
-1.1606 0.3368 9.2853 9.9093 11.3762 14.5523 16.7421 17.4291
|
|
22.5241
|
|
|
|
k = 0.1563 0.2708 0.0558 ( 525 PWs) bands (ev):
|
|
|
|
-4.0891 5.9078 9.4772 10.3103 12.4911 16.3608 17.6298 17.9690
|
|
18.8204
|
|
|
|
k =-0.3126-0.0000 0.3906 ( 519 PWs) bands (ev):
|
|
|
|
-2.6218 4.4660 7.7765 8.1653 8.9833 16.0232 19.1034 20.0048
|
|
20.4320
|
|
|
|
k = 0.1563 0.8123 0.0558 ( 510 PWs) bands (ev):
|
|
|
|
0.0501 1.5249 4.9127 6.3376 11.7347 16.1732 18.2578 21.8523
|
|
22.9436
|
|
|
|
k = 0.0000 0.5415 0.1674 ( 521 PWs) bands (ev):
|
|
|
|
-1.9024 2.2883 7.0182 8.5264 12.3903 14.8135 18.6032 19.4737
|
|
20.4149
|
|
|
|
k = 0.6253 0.0000-0.2790 ( 510 PWs) bands (ev):
|
|
|
|
-0.7204 3.6462 4.2088 7.4582 8.3013 15.3340 20.4552 21.4830
|
|
24.2755
|
|
|
|
k = 0.0000-0.0000 0.5022 ( 522 PWs) bands (ev):
|
|
|
|
-2.5753 1.9171 11.1503 11.1503 13.2057 13.2057 14.3591 15.7098
|
|
23.4550
|
|
|
|
k = 0.4690 0.8123 0.1674 ( 520 PWs) bands (ev):
|
|
|
|
-0.3772 0.8432 5.6310 9.1721 10.7389 15.7975 18.4304 21.0668
|
|
22.0503
|
|
|
|
the Fermi energy is 13.3920 ev
|
|
|
|
! total energy = -25.45296395 Ry
|
|
estimated scf accuracy < 6.8E-10 Ry
|
|
smearing contrib. (-TS) = 0.00000133 Ry
|
|
internal energy E=F+TS = -25.45296529 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.91665234 Ry
|
|
hartree contribution = 0.58895403 Ry
|
|
xc contribution = -6.82934994 Ry
|
|
ewald contribution = -31.09465842 Ry
|
|
Dispersion Correction = -0.03456329 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 -0.00111961
|
|
atom 2 type 1 force = 0.00000000 -0.00000000 0.00111961
|
|
|
|
Total force = 0.001583 Total SCF correction = 0.000001
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 496.82
|
|
0.00337891 -0.00000000 -0.00000000 497.06 -0.00 -0.00
|
|
-0.00000000 0.00337891 0.00000000 -0.00 497.06 0.00
|
|
-0.00000000 0.00000000 0.00337403 -0.00 0.00 496.34
|
|
|
|
Energy error = 4.3E-05 Ry
|
|
Gradient error = 1.1E-03 Ry/Bohr
|
|
Cell gradient error = 3.7E+00 kbar
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 8
|
|
|
|
enthalpy old = -24.8073449516 Ry
|
|
enthalpy new = -24.8073876886 Ry
|
|
|
|
CASE: enthalpy _new < enthalpy _old
|
|
|
|
new trust radius = 0.0042115341 bohr
|
|
new conv_thr = 0.0000000010 Ry
|
|
|
|
new unit-cell volume = 189.72288 a.u.^3 ( 28.11403 Ang^3 )
|
|
density = 8.84785 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.532954503 -0.000000000 0.746227194
|
|
-0.266477165 0.461552090 0.746227251
|
|
-0.266477165 -0.461552090 0.746227251
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2499773033 0.2499772770 0.2499772770
|
|
As -0.2499773033 -0.2499772770 -0.2499772770
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
extrapolated charge 9.98881, renormalised to 10.00000
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.2
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-08, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -25.45220149 Ry
|
|
estimated scf accuracy < 0.00000108 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.08E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -25.45220077 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -25.45220051 Ry
|
|
estimated scf accuracy < 6.3E-09 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.25E-11, avg # of iterations = 2.1
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1675 ( 531 PWs) bands (ev):
|
|
|
|
-4.8042 8.2278 10.8185 10.8185 13.5971 17.2592 17.2592 18.2633
|
|
19.0731
|
|
|
|
k =-0.1564-0.2708 0.2792 ( 522 PWs) bands (ev):
|
|
|
|
-3.3352 3.8264 8.4574 12.5505 12.5664 13.9272 15.7271 19.3155
|
|
20.1080
|
|
|
|
k = 0.3127 0.5417-0.0558 ( 520 PWs) bands (ev):
|
|
|
|
-1.1511 0.3484 9.3043 9.9240 11.3943 14.5732 16.7679 17.4602
|
|
22.5556
|
|
|
|
k = 0.1564 0.2708 0.0558 ( 525 PWs) bands (ev):
|
|
|
|
-4.0817 5.9253 9.4911 10.3310 12.5109 16.3918 17.6528 17.9942
|
|
18.8465
|
|
|
|
k =-0.3127 0.0000 0.3909 ( 519 PWs) bands (ev):
|
|
|
|
-2.6122 4.4862 7.7902 8.1769 8.9998 16.0387 19.1262 20.0290
|
|
20.4600
|
|
|
|
k = 0.1564 0.8125 0.0558 ( 510 PWs) bands (ev):
|
|
|
|
0.0630 1.5378 4.9227 6.3520 11.7558 16.1953 18.2733 21.8845
|
|
22.9620
|
|
|
|
k = 0.0000 0.5417 0.1675 ( 521 PWs) bands (ev):
|
|
|
|
-1.8932 2.3019 7.0315 8.5422 12.4140 14.8382 18.6260 19.4972
|
|
20.4414
|
|
|
|
k = 0.6254 0.0000-0.2792 ( 510 PWs) bands (ev):
|
|
|
|
-0.7089 3.6643 4.2190 7.4693 8.3187 15.3508 20.4837 21.5130
|
|
24.3115
|
|
|
|
k = 0.0000-0.0000 0.5025 ( 522 PWs) bands (ev):
|
|
|
|
-2.5651 1.9336 11.1646 11.1646 13.2219 13.2219 14.3793 15.7298
|
|
23.4843
|
|
|
|
k = 0.4691 0.8125 0.1675 ( 520 PWs) bands (ev):
|
|
|
|
-0.3642 0.8578 5.6412 9.1848 10.7552 15.8174 18.4541 21.0907
|
|
22.0785
|
|
|
|
the Fermi energy is 13.4142 ev
|
|
|
|
! total energy = -25.45223717 Ry
|
|
estimated scf accuracy < 6.3E-11 Ry
|
|
smearing contrib. (-TS) = 0.00000088 Ry
|
|
internal energy E=F+TS = -25.45223805 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.93191961 Ry
|
|
hartree contribution = 0.58789223 Ry
|
|
xc contribution = -6.83115945 Ry
|
|
ewald contribution = -31.10629758 Ry
|
|
Dispersion Correction = -0.03459287 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00019391
|
|
atom 2 type 1 force = -0.00000000 -0.00000000 -0.00019391
|
|
|
|
Total force = 0.000274 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 500.12
|
|
0.00339945 -0.00000000 -0.00000000 500.08 -0.00 -0.00
|
|
-0.00000000 0.00339945 -0.00000000 -0.00 500.08 -0.00
|
|
-0.00000000 -0.00000000 0.00340033 -0.00 -0.00 500.21
|
|
|
|
Energy error = 5.5E-06 Ry
|
|
Gradient error = 1.9E-04 Ry/Bohr
|
|
Cell gradient error = 2.1E-01 kbar
|
|
|
|
bfgs converged in 10 scf cycles and 9 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr, cell < 5.0E-01 kbar)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final enthalpy = -24.8073822237 Ry
|
|
|
|
File ./pwscf.bfgs deleted, as requested
|
|
Begin final coordinates
|
|
new unit-cell volume = 189.72288 a.u.^3 ( 28.11403 Ang^3 )
|
|
density = 8.84785 g/cm^3
|
|
|
|
CELL_PARAMETERS (alat= 7.01033620)
|
|
0.532954503 -0.000000000 0.746227194
|
|
-0.266477165 0.461552090 0.746227251
|
|
-0.266477165 -0.461552090 0.746227251
|
|
|
|
ATOMIC_POSITIONS (crystal)
|
|
As 0.2499773033 0.2499772770 0.2499772770
|
|
As -0.2499773033 -0.2499772770 -0.2499772770
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing config-only to output data dir ./pwscf.save/
|
|
|
|
Final scf calculation at the relaxed structure.
|
|
The G-vectors are recalculated for the final unit cell
|
|
Results may differ from those at the preceding step.
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 71 71 23 799 799 158
|
|
Max 73 73 24 800 800 159
|
|
Sum 287 287 93 3197 3197 633
|
|
|
|
Using Slab Decomposition
|
|
|
|
|
|
|
|
bravais-lattice index = 0
|
|
lattice parameter (alat) = 7.0103 a.u.
|
|
unit-cell volume = 189.7229 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 25.0000 Ry
|
|
charge density cutoff = 100.0000 Ry
|
|
scf convergence threshold = 1.0E-09
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
press convergence thresh. = 5.0E-01
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
|
|
celldm(1)= 7.010336 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) = ( 0.532955 -0.000000 0.746227 )
|
|
a(2) = ( -0.266477 0.461552 0.746227 )
|
|
a(3) = ( -0.266477 -0.461552 0.746227 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.250889 -0.000000 0.446691 )
|
|
b(2) = ( -0.625444 1.083301 0.446692 )
|
|
b(3) = ( -0.625444 -1.083301 0.446692 )
|
|
|
|
|
|
PseudoPot. # 1 for As read from file:
|
|
/home/fonari/QE-builds/q-e/test-suite/..//pseudo/As.pz-bhs.UPF
|
|
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
|
|
Pseudo is Norm-conserving, Zval = 5.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 525 points, 2 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 1
|
|
|
|
atomic species valence mass pseudopotential
|
|
As 5.00 74.90000 As( 1.00)
|
|
|
|
12 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 As tau( 1) = ( 0.0000001 -0.0000000 0.5596196 )
|
|
2 As tau( 2) = ( -0.0000001 0.0000000 -0.5596196 )
|
|
|
|
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0050
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.1675093), wk = 0.0625000
|
|
k( 2) = ( -0.1563611 -0.2708253 0.2791822), wk = 0.1875000
|
|
k( 3) = ( 0.3127222 0.5416507 -0.0558365), wk = 0.1875000
|
|
k( 4) = ( 0.1563611 0.2708253 0.0558364), wk = 0.1875000
|
|
k( 5) = ( -0.3127221 0.0000000 0.3908551), wk = 0.1875000
|
|
k( 6) = ( 0.1563611 0.8124760 0.0558364), wk = 0.3750000
|
|
k( 7) = ( 0.0000000 0.5416507 0.1675093), wk = 0.3750000
|
|
k( 8) = ( 0.6254443 0.0000000 -0.2791822), wk = 0.1875000
|
|
k( 9) = ( 0.0000000 -0.0000000 0.5025279), wk = 0.0625000
|
|
k( 10) = ( 0.4690833 0.8124760 0.1675093), wk = 0.1875000
|
|
|
|
Dense grid: 3197 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.95 MB
|
|
|
|
Estimated total dynamical RAM > 3.80 MB
|
|
|
|
TS-vdW initialization
|
|
---------------------
|
|
|
|
Determining TS-vdW damping function parameters...
|
|
ddamp = 20.000000
|
|
sR = 0.940000
|
|
Initializing species # 1 with atomic symbol As
|
|
Radial grid parameter: NrgpA is 525.
|
|
Radial grid parameter: gfctrA is 0.000204.
|
|
Radial grid parameter: dxA is 0.025000.
|
|
The number of valence electrons, eref, is 4.999999999081120.
|
|
The reference free atom volume, vref, is 103.798037929090199 bohr^3.
|
|
Determining intial radial grid cutoff...
|
|
An acceptable radial grid cutoff was determined by retaining 427 of 525 radial grid points.
|
|
The magnitude of the atomic pseudo-density at the radial grid cutoff is 1.567484E-06.
|
|
Using this radial grid cutoff value of 8.614892903759999 au:
|
|
The free atom volume computed with this cutoff is 102.805280934283189 bohr^3 with an error of 0.956%.
|
|
Linear grid spacing was computed as: 0.009614892903760 bohr.
|
|
The free atom static dipole polarizability is 29.000000 bohr^3.
|
|
The free atom homonuclear C6 coefficient is 246.000000 Hartree bohr^6.
|
|
The free atom vdW radius is 4.110000 bohr.
|
|
mbdlib: K-point grid set to 4 4 4, shift: 0.50
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 9.9996, renormalised to 10.0000
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
c_bands: 1 eigenvalues not converged
|
|
c_bands: 1 eigenvalues not converged
|
|
ethr = 1.00E-06, avg # of iterations = 17.2
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -25.44975484 Ry
|
|
estimated scf accuracy < 0.01588329 Ry
|
|
|
|
iteration # 2 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.59E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -25.45005435 Ry
|
|
estimated scf accuracy < 0.00132446 Ry
|
|
|
|
iteration # 3 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-05, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -25.45008028 Ry
|
|
estimated scf accuracy < 0.00000233 Ry
|
|
|
|
iteration # 4 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.33E-08, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -25.45008250 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 5 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-09, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -25.45008278 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 6 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -25.45008276 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
iteration # 7 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.17E-11, avg # of iterations = 1.8
|
|
Message from routine mbdlib:
|
|
MBD wavefunction derivatives not yet supported. Performing non-self-consistent MBD calculation upon SCF convergence.
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.1675 ( 390 PWs) bands (ev):
|
|
|
|
-4.8008 8.2413 10.8193 10.8193 13.6204 17.2619 17.2619 18.2691
|
|
19.0780
|
|
|
|
k =-0.1564-0.2708 0.2792 ( 397 PWs) bands (ev):
|
|
|
|
-3.3313 3.8350 8.4593 12.5522 12.5678 13.9323 15.7401 19.3203
|
|
20.1126
|
|
|
|
k = 0.3127 0.5417-0.0558 ( 401 PWs) bands (ev):
|
|
|
|
-1.1464 0.3542 9.3066 9.9248 11.3994 14.5749 16.7759 17.4667
|
|
22.5599
|
|
|
|
k = 0.1564 0.2708 0.0558 ( 396 PWs) bands (ev):
|
|
|
|
-4.0782 5.9361 9.4920 10.3356 12.5136 16.4077 17.6579 17.9963
|
|
18.8521
|
|
|
|
k =-0.3127 0.0000 0.3909 ( 407 PWs) bands (ev):
|
|
|
|
-2.6083 4.4944 7.7924 8.1774 9.0036 16.0415 19.1288 20.0335
|
|
20.4688
|
|
|
|
k = 0.1564 0.8125 0.0558 ( 399 PWs) bands (ev):
|
|
|
|
0.0682 1.5439 4.9240 6.3534 11.7592 16.1990 18.2766 21.8885
|
|
23.0346
|
|
|
|
k = 0.0000 0.5417 0.1675 ( 404 PWs) bands (ev):
|
|
|
|
-1.8889 2.3093 7.0330 8.5444 12.4178 14.8417 18.6307 19.5040
|
|
20.4451
|
|
|
|
k = 0.6254 0.0000-0.2792 ( 408 PWs) bands (ev):
|
|
|
|
-0.7047 3.6716 4.2200 7.4700 8.3214 15.3538 20.4852 21.5161
|
|
24.3163
|
|
|
|
k = 0.0000-0.0000 0.5025 ( 401 PWs) bands (ev):
|
|
|
|
-2.5609 1.9402 11.1659 11.1659 13.2235 13.2235 14.3915 15.7376
|
|
23.4925
|
|
|
|
k = 0.4691 0.8125 0.1675 ( 399 PWs) bands (ev):
|
|
|
|
-0.3589 0.8645 5.6426 9.1858 10.7604 15.8193 18.4626 21.0946
|
|
22.0825
|
|
|
|
the Fermi energy is 13.4263 ev
|
|
|
|
! total energy = -25.44863191 Ry
|
|
estimated scf accuracy < 8.0E-12 Ry
|
|
smearing contrib. (-TS) = 0.00000040 Ry
|
|
internal energy E=F+TS = -25.44863231 Ry
|
|
|
|
The total energy is F=E-TS. E is the sum of the following terms:
|
|
one-electron contribution = 11.93607939 Ry
|
|
hartree contribution = 0.58699093 Ry
|
|
xc contribution = -6.83080570 Ry
|
|
ewald contribution = -31.10629762 Ry
|
|
Dispersion Correction = -0.03459932 Ry
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 0.00019097
|
|
atom 2 type 1 force = -0.00000000 0.00000000 -0.00019097
|
|
|
|
Total force = 0.000270 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 501.59
|
|
0.00340891 0.00000000 -0.00000000 501.47 0.00 -0.00
|
|
0.00000000 0.00340891 0.00000000 0.00 501.47 0.00
|
|
-0.00000000 -0.00000000 0.00341143 -0.00 -0.00 501.84
|
|
|
|
|
|
Writing all to output data dir ./pwscf.save/
|
|
|
|
init_run : 0.14s CPU 0.14s WALL ( 2 calls)
|
|
electrons : 2.74s CPU 2.99s WALL ( 11 calls)
|
|
update_pot : 0.91s CPU 0.91s WALL ( 9 calls)
|
|
forces : 0.04s CPU 0.05s WALL ( 11 calls)
|
|
stress : 0.09s CPU 0.10s WALL ( 11 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.01s CPU 0.02s WALL ( 2 calls)
|
|
potinit : 0.10s CPU 0.10s WALL ( 2 calls)
|
|
hinit0 : 0.02s CPU 0.02s WALL ( 2 calls)
|
|
tsvdw_pair : 0.00s CPU 0.00s WALL ( 65 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.20s CPU 1.33s WALL ( 58 calls)
|
|
sum_band : 0.17s CPU 0.19s WALL ( 58 calls)
|
|
v_of_rho : 2.12s CPU 2.13s WALL ( 65 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 58 calls)
|
|
tsvdw_rhotot : 0.00s CPU 0.00s WALL ( 65 calls)
|
|
tsvdw_screen : 0.09s CPU 0.10s WALL ( 65 calls)
|
|
tsvdw_veff : 0.00s CPU 0.00s WALL ( 65 calls)
|
|
tsvdw_dveff : 0.01s CPU 0.01s WALL ( 65 calls)
|
|
tsvdw_energy : 0.20s CPU 0.20s WALL ( 65 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 1400 calls)
|
|
init_us_2:cp : 0.02s CPU 0.02s WALL ( 1400 calls)
|
|
cegterg : 1.17s CPU 1.30s WALL ( 580 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.18s CPU 0.20s WALL ( 2286 calls)
|
|
h_psi : 0.87s CPU 0.97s WALL ( 2436 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 1836 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.03s CPU 0.03s WALL ( 2436 calls)
|
|
vloc_psi : 0.81s CPU 0.90s WALL ( 2436 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 2436 calls)
|
|
|
|
General routines
|
|
calbec : 0.03s CPU 0.03s WALL ( 2986 calls)
|
|
fft : 0.03s CPU 0.04s WALL ( 740 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 58 calls)
|
|
fftw : 0.84s CPU 0.93s WALL ( 37742 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 4.07s CPU 4.59s WALL
|
|
|
|
|
|
This run was terminated on: 18:51:10 22Jun2022
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|