Dear Paolo
Attached is input/output where we can clearly see the convergence difference
and the timing difference in mix_rho, if I lower the number of core the
difference gets bigger and bigger as I previously mentioned
outputs are concatenated
________________________________
From: Paolo Giannozzi <[email protected]>
Sent: Friday, April 28, 2023 10:48
To: Tom Demeyere <[email protected]>
Cc: Quantum ESPRESSO users Forum <[email protected]>
Subject: Re: [QE-users] QE 7.2: performance degradation for isolated systems?
CAUTION: This e-mail originated outside the University of Southampton.
Please provide inputs and outputs
On 4/28/23 11:41, Tom Demeyere via users wrote:
> Dear users,
>
> Yesterday I wanted to perform a small calculation on a centred Pt13
> nanoparticle in a 20 Å box, I tried QE 7.1 and QE 7.2 with the exact
> same input, hardware and parallelisation parameters. 7.2 end up being
> much slower:
>
> QE 7.1:
>
> 15th iter: 100.5 secs
> 30th iter: 184.2 secs
>
> QE 7.2:
>
> 15th iter: 463.5 secs
> 30th iter: 824.4 secs
>
> But QE 7.2 converge the SCF in fewer steps (still ends up being much
> slower). I reproduced this behaviour on 2 other machines and playing
> with parallelisation parameters doesn’t change anything. How to explain
> this?
>
> Best regards,
> Tom Demeyere
>
>
>
>
> _______________________________________________
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
&CONTROL
tprnfor = .true.
/
&SYSTEM
ibrav = 1
a = 20
nat = 13
ntyp = 1
ecutwfc = 40
ecutrho = 320
occupations = 'smearing'
degauss = 0.005
smearing = 'cold'
/
&ELECTRONS
conv_thr = 1e-6
mixing_mode = 'local-TF'
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pt 195.084 pt_pbe_v1.4.uspp.F.UPF
K_POINTS gamma
ATOMIC_POSITIONS angstrom
Pt 9.0400000000 9.0400000000 11.0000000000
Pt 9.0400000000 11.0000000000 9.0400000000
Pt 9.0400000000 11.0000000000 12.9600000000
Pt 9.0400000000 12.9600000000 11.0000000000
Pt 11.0000000000 9.0400000000 9.0400000000
Pt 11.0000000000 9.0400000000 12.9600000000
Pt 12.9600000000 9.0400000000 11.0000000000
Pt 11.0000000000 12.9600000000 9.0400000000
Pt 12.9600000000 11.0000000000 9.0400000000
Pt 11.0000000000 11.0000000000 11.0000000000
Pt 11.0000000000 12.9600000000 12.9600000000
Pt 12.9600000000 11.0000000000 12.9600000000
Pt 12.9600000000 12.9600000000 11.0000000000
Program PWSCF v.7.2 starts on 28Apr2023 at 11:51:12
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 & OpenMP), running on 128 processor cores
Number of MPI processes: 128
Threads/MPI process: 1
MPI processes distributed on 1 nodes
243156 MiB available memory on the printing compute node when the
environment starts
Reading input from pwscf.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
gamma-point specific algorithms are used
R & G space division: proc/nbgrp/npool/nimage = 128
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 283 141 34 40768 14410 1786
Max 286 144 36 40784 14426 1812
Sum 36381 18197 4537 5219483 1845573 230389
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 37.7945 a.u.
unit-cell volume = 53986.6760 (a.u.)^3
number of atoms/cell = 13
number of atomic types = 1
number of electrons = 208.00
number of Kohn-Sham states= 125
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 local-TF mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 37.794522 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) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Pt read from file:
../SSSP_1.2.1/pt_pbe_v1.4.uspp.F.UPF
MD5 check sum: f09d6de1a584b5a045c4fc126da2d0c4
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 985 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300
atomic species valence mass pseudopotential
Pt 16.00 195.08400 Pt( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.4520000 0.4520000 0.5500000 )
2 Pt tau( 2) = ( 0.4520000 0.5500000 0.4520000 )
3 Pt tau( 3) = ( 0.4520000 0.5500000 0.6480000 )
4 Pt tau( 4) = ( 0.4520000 0.6480000 0.5500000 )
5 Pt tau( 5) = ( 0.5500000 0.4520000 0.4520000 )
6 Pt tau( 6) = ( 0.5500000 0.4520000 0.6480000 )
7 Pt tau( 7) = ( 0.6480000 0.4520000 0.5500000 )
8 Pt tau( 8) = ( 0.5500000 0.6480000 0.4520000 )
9 Pt tau( 9) = ( 0.6480000 0.5500000 0.4520000 )
10 Pt tau( 10) = ( 0.5500000 0.5500000 0.5500000 )
11 Pt tau( 11) = ( 0.5500000 0.6480000 0.6480000 )
12 Pt tau( 12) = ( 0.6480000 0.5500000 0.6480000 )
13 Pt tau( 13) = ( 0.6480000 0.6480000 0.5500000 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 2609742 G-vectors FFT dimensions: ( 216, 216, 216)
Smooth grid: 922787 G-vectors FFT dimensions: ( 160, 160, 160)
Estimated max dynamical RAM per process > 90.74 MB
Estimated total dynamical RAM > 11.34 GB
Initial potential from superposition of free atoms
starting charge 201.4999, renormalised to 208.0000
negative rho (up, down): 2.486E+00 0.000E+00
Starting wfcs are 156 randomized atomic wfcs
total cpu time spent up to now is 5.7 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
negative rho (up, down): 3.619E+00 0.000E+00
total cpu time spent up to now is 8.7 secs
total energy = -2733.35415043 Ry
estimated scf accuracy < 34.97077636 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 3.560E+00 0.000E+00
total cpu time spent up to now is 11.5 secs
total energy = -2737.02878680 Ry
estimated scf accuracy < 1.09274857 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.25E-04, avg # of iterations = 11.0
negative rho (up, down): 3.463E+00 0.000E+00
total cpu time spent up to now is 14.6 secs
total energy = -2737.16852668 Ry
estimated scf accuracy < 0.19862204 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.55E-05, avg # of iterations = 10.0
negative rho (up, down): 3.348E+00 0.000E+00
total cpu time spent up to now is 17.2 secs
total energy = -2737.15544467 Ry
estimated scf accuracy < 0.22635562 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.55E-05, avg # of iterations = 2.0
negative rho (up, down): 3.267E+00 0.000E+00
total cpu time spent up to now is 19.6 secs
total energy = -2737.16083222 Ry
estimated scf accuracy < 0.31585374 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.55E-05, avg # of iterations = 1.0
negative rho (up, down): 3.182E+00 0.000E+00
total cpu time spent up to now is 22.2 secs
total energy = -2737.14103427 Ry
estimated scf accuracy < 0.31425314 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.55E-05, avg # of iterations = 1.0
negative rho (up, down): 3.113E+00 0.000E+00
total cpu time spent up to now is 25.2 secs
total energy = -2737.15103569 Ry
estimated scf accuracy < 0.12692597 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.10E-05, avg # of iterations = 5.0
negative rho (up, down): 2.871E+00 0.000E+00
total cpu time spent up to now is 28.9 secs
total energy = -2737.12484455 Ry
estimated scf accuracy < 0.15005227 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.10E-05, avg # of iterations = 14.0
negative rho (up, down): 2.758E+00 0.000E+00
total cpu time spent up to now is 33.2 secs
total energy = -2737.11665898 Ry
estimated scf accuracy < 0.10544293 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.07E-05, avg # of iterations = 5.0
negative rho (up, down): 2.646E+00 0.000E+00
total cpu time spent up to now is 36.7 secs
total energy = -2737.10401060 Ry
estimated scf accuracy < 0.17985700 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.07E-05, avg # of iterations = 11.0
negative rho (up, down): 2.607E+00 0.000E+00
total cpu time spent up to now is 41.3 secs
total energy = -2737.10208346 Ry
estimated scf accuracy < 0.04572144 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.20E-05, avg # of iterations = 2.0
negative rho (up, down): 2.533E+00 0.000E+00
total cpu time spent up to now is 45.0 secs
total energy = -2737.09773680 Ry
estimated scf accuracy < 0.03135792 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-05, avg # of iterations = 19.0
negative rho (up, down): 2.490E+00 0.000E+00
total cpu time spent up to now is 49.7 secs
total energy = -2737.09640030 Ry
estimated scf accuracy < 0.02115882 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.02E-05, avg # of iterations = 14.0
negative rho (up, down): 2.452E+00 0.000E+00
total cpu time spent up to now is 54.4 secs
total energy = -2737.09537945 Ry
estimated scf accuracy < 0.01858879 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.94E-06, avg # of iterations = 2.0
negative rho (up, down): 2.434E+00 0.000E+00
total cpu time spent up to now is 58.8 secs
total energy = -2737.09499773 Ry
estimated scf accuracy < 0.00876090 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.21E-06, avg # of iterations = 5.0
negative rho (up, down): 2.391E+00 0.000E+00
total cpu time spent up to now is 63.7 secs
total energy = -2737.09507305 Ry
estimated scf accuracy < 0.00762248 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.66E-06, avg # of iterations = 5.0
negative rho (up, down): 2.366E+00 0.000E+00
total cpu time spent up to now is 69.1 secs
total energy = -2737.09475075 Ry
estimated scf accuracy < 0.00167797 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.07E-07, avg # of iterations = 9.0
negative rho (up, down): 2.352E+00 0.000E+00
total cpu time spent up to now is 74.7 secs
total energy = -2737.09476669 Ry
estimated scf accuracy < 0.00432690 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.07E-07, avg # of iterations = 2.0
negative rho (up, down): 2.335E+00 0.000E+00
total cpu time spent up to now is 80.8 secs
total energy = -2737.09487146 Ry
estimated scf accuracy < 0.00196441 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.07E-07, avg # of iterations = 10.0
negative rho (up, down): 2.321E+00 0.000E+00
total cpu time spent up to now is 86.9 secs
total energy = -2737.09477586 Ry
estimated scf accuracy < 0.00081870 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.94E-07, avg # of iterations = 9.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 92.5 secs
total energy = -2737.09477878 Ry
estimated scf accuracy < 0.00041192 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.98E-07, avg # of iterations = 6.0
negative rho (up, down): 2.313E+00 0.000E+00
total cpu time spent up to now is 98.1 secs
total energy = -2737.09475117 Ry
estimated scf accuracy < 0.00030517 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-07, avg # of iterations = 6.0
negative rho (up, down): 2.310E+00 0.000E+00
total cpu time spent up to now is 102.7 secs
total energy = -2737.09471500 Ry
estimated scf accuracy < 0.00029698 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-07, avg # of iterations = 7.0
negative rho (up, down): 2.308E+00 0.000E+00
total cpu time spent up to now is 107.0 secs
total energy = -2737.09469684 Ry
estimated scf accuracy < 0.00017078 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.21E-08, avg # of iterations = 2.0
negative rho (up, down): 2.308E+00 0.000E+00
total cpu time spent up to now is 113.2 secs
total energy = -2737.09468920 Ry
estimated scf accuracy < 0.00010461 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.03E-08, avg # of iterations = 2.0
negative rho (up, down): 2.308E+00 0.000E+00
total cpu time spent up to now is 117.2 secs
total energy = -2737.09468207 Ry
estimated scf accuracy < 0.00013841 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.03E-08, avg # of iterations = 5.0
negative rho (up, down): 2.308E+00 0.000E+00
total cpu time spent up to now is 121.7 secs
total energy = -2737.09468046 Ry
estimated scf accuracy < 0.00003222 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-08, avg # of iterations = 1.0
negative rho (up, down): 2.309E+00 0.000E+00
total cpu time spent up to now is 126.4 secs
total energy = -2737.09467872 Ry
estimated scf accuracy < 0.00004197 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-08, avg # of iterations = 1.0
negative rho (up, down): 2.309E+00 0.000E+00
total cpu time spent up to now is 131.5 secs
total energy = -2737.09467220 Ry
estimated scf accuracy < 0.00006108 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-08, avg # of iterations = 1.0
negative rho (up, down): 2.309E+00 0.000E+00
total cpu time spent up to now is 137.2 secs
total energy = -2737.09467683 Ry
estimated scf accuracy < 0.00004317 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-08, avg # of iterations = 1.0
negative rho (up, down): 2.310E+00 0.000E+00
total cpu time spent up to now is 142.0 secs
total energy = -2737.09467403 Ry
estimated scf accuracy < 0.00001158 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.57E-09, avg # of iterations = 1.0
negative rho (up, down): 2.310E+00 0.000E+00
total cpu time spent up to now is 145.9 secs
total energy = -2737.09467360 Ry
estimated scf accuracy < 0.00000854 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.11E-09, avg # of iterations = 1.0
negative rho (up, down): 2.310E+00 0.000E+00
total cpu time spent up to now is 150.7 secs
total energy = -2737.09467434 Ry
estimated scf accuracy < 0.00000671 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.23E-09, avg # of iterations = 1.0
negative rho (up, down): 2.310E+00 0.000E+00
total cpu time spent up to now is 154.8 secs
total energy = -2737.09467431 Ry
estimated scf accuracy < 0.00000480 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-09, avg # of iterations = 1.0
negative rho (up, down): 2.310E+00 0.000E+00
total cpu time spent up to now is 160.8 secs
total energy = -2737.09467347 Ry
estimated scf accuracy < 0.00000267 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-09, avg # of iterations = 1.0
negative rho (up, down): 2.310E+00 0.000E+00
total cpu time spent up to now is 164.1 secs
total energy = -2737.09467347 Ry
estimated scf accuracy < 0.00000279 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.28E-09, avg # of iterations = 1.0
negative rho (up, down): 2.311E+00 0.000E+00
total cpu time spent up to now is 169.1 secs
total energy = -2737.09467313 Ry
estimated scf accuracy < 0.00000142 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.83E-10, avg # of iterations = 1.0
negative rho (up, down): 2.311E+00 0.000E+00
total cpu time spent up to now is 170.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (115195 PWs) bands (ev):
-57.1308 -57.1307 -57.1307 -56.0493 -56.0416 -56.0278 -56.0278 -56.0278
-56.0206 -56.0205 -56.0205 -55.9373 -55.9373 -55.9300 -55.9300 -55.9299
-55.9144 -55.9144 -55.9144 -55.8977 -55.8976 -55.8976 -55.8543 -55.8543
-55.8543 -55.8406 -55.8406 -55.6624 -55.6624 -55.6534 -55.6534 -55.6533
-55.6169 -55.6169 -55.6169 -55.5904 -55.5904 -55.5904 -55.5542 -11.1267
-9.4012 -9.4012 -9.4012 -8.9609 -8.9608 -8.8500 -8.8500 -8.8499
-8.4862 -8.1342 -7.5393 -7.5393 -7.5393 -7.4689 -7.4689 -7.4689
-7.1641 -7.0219 -7.0219 -7.0219 -7.0109 -7.0109 -6.9178 -6.9177
-6.9177 -6.8355 -6.8355 -6.8355 -6.3939 -6.3939 -6.3939 -6.1323
-6.1323 -6.1323 -6.0504 -6.0504 -5.5078 -5.5077 -5.5077 -5.5076
-5.5076 -5.5076 -4.9628 -4.9628 -4.9024 -4.9024 -4.9024 -4.8775
-4.8775 -4.8416 -4.8416 -4.8416 -4.7383 -4.7382 -4.7382 -4.7274
-4.7274 -4.7274 -4.7176 -4.7176 -4.7175 -4.6715 -4.6715 -4.6193
-4.6193 -4.6193 -4.5903 -3.8417 -3.8417 -3.8416 -3.5462 -3.2687
-3.2687 -2.7276 -1.8083 -1.4696 -1.4696 -1.4696 -0.8097 -0.8096
-0.8096 -0.3790 -0.3789 -0.3789 0.2234
the Fermi energy is -4.6379 ev
! total energy = -2737.09467228 Ry
estimated scf accuracy < 0.00000029 Ry
smearing contrib. (-TS) = 0.00787147 Ry
internal energy E=F+TS = -2737.10254375 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -9649.55714939 Ry
hartree contribution = 4817.63344317 Ry
xc contribution = -737.59673458 Ry
ewald contribution = 2832.41789705 Ry
convergence has been achieved in 38 iterations
negative rho (up, down): 2.311E+00 0.000E+00
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04447919 0.04447919 -0.00000918
atom 2 type 1 force = 0.04447919 -0.00000918 0.04447919
atom 3 type 1 force = 0.04448434 -0.00000474 -0.04447930
atom 4 type 1 force = 0.04448434 -0.04447930 -0.00000474
atom 5 type 1 force = -0.00000918 0.04447919 0.04447919
atom 6 type 1 force = -0.00000474 0.04448434 -0.04447930
atom 7 type 1 force = -0.04447930 0.04448434 -0.00000474
atom 8 type 1 force = -0.00000474 -0.04447930 0.04448434
atom 9 type 1 force = -0.04447930 -0.00000474 0.04448434
atom 10 type 1 force = 0.00000549 0.00000549 0.00000549
atom 11 type 1 force = 0.00000810 -0.04448169 -0.04448169
atom 12 type 1 force = -0.04448169 0.00000810 -0.04448169
atom 13 type 1 force = -0.04448169 -0.04448169 0.00000810
The non-local contrib. to forces
atom 1 type 1 force = -0.14499049 -0.14499049 0.00000071
atom 2 type 1 force = -0.14499049 0.00000071 -0.14499049
atom 3 type 1 force = -0.14498221 0.00000602 0.14500436
atom 4 type 1 force = -0.14498221 0.14500436 0.00000602
atom 5 type 1 force = 0.00000071 -0.14499049 -0.14499049
atom 6 type 1 force = 0.00000602 -0.14498221 0.14500436
atom 7 type 1 force = 0.14500436 -0.14498221 0.00000602
atom 8 type 1 force = 0.00000602 0.14500436 -0.14498221
atom 9 type 1 force = 0.14500436 0.00000602 -0.14498221
atom 10 type 1 force = 0.00001312 0.00001312 0.00001312
atom 11 type 1 force = 0.00001740 0.14500532 0.14500532
atom 12 type 1 force = 0.14500532 0.00001740 0.14500532
atom 13 type 1 force = 0.14500532 0.14500532 0.00001740
The ionic contribution to forces
atom 1 type 1 force = -65.56640286 -65.56640286 0.00000000
atom 2 type 1 force = -65.56640286 -0.00000000 -65.56640286
atom 3 type 1 force = -65.56640286 -0.00000000 65.56640286
atom 4 type 1 force = -65.56640286 65.56640286 0.00000000
atom 5 type 1 force = -0.00000000 -65.56640286 -65.56640286
atom 6 type 1 force = 0.00000000 -65.56640286 65.56640286
atom 7 type 1 force = 65.56640286 -65.56640286 0.00000000
atom 8 type 1 force = 0.00000000 65.56640286 -65.56640286
atom 9 type 1 force = 65.56640286 0.00000000 -65.56640286
atom 10 type 1 force = -0.00000000 -0.00000000 -0.00000000
atom 11 type 1 force = 0.00000000 65.56640286 65.56640286
atom 12 type 1 force = 65.56640286 0.00000000 65.56640286
atom 13 type 1 force = 65.56640286 65.56640286 0.00000000
The local contribution to forces
atom 1 type 1 force = 65.74015919 65.74030609 0.00003635
atom 2 type 1 force = 65.73979798 0.00002497 65.73984758
atom 3 type 1 force = 65.74001456 0.00031634 -65.73978638
atom 4 type 1 force = 65.73994987 -65.74010440 0.00032747
atom 5 type 1 force = 0.00030168 65.74011305 65.73999752
atom 6 type 1 force = 0.00012970 65.74009779 -65.73996027
atom 7 type 1 force = -65.73979579 65.73990058 -0.00013552
atom 8 type 1 force = -0.00006368 -65.74029316 65.74014770
atom 9 type 1 force = -65.73976737 -0.00034039 65.73997121
atom 10 type 1 force = 0.00005864 -0.00001895 0.00016922
atom 11 type 1 force = -0.00023530 -65.73991923 -65.73974679
atom 12 type 1 force = -65.74019176 -0.00004754 -65.74011290
atom 13 type 1 force = -65.74003543 -65.74014437 0.00015556
The core correction contribution to forces
atom 1 type 1 force = 0.01564628 0.01564112 0.00000135
atom 2 type 1 force = 0.01565349 0.00000172 0.01565280
atom 3 type 1 force = 0.01565673 0.00000357 -0.01564815
atom 4 type 1 force = 0.01565680 -0.01564564 0.00000330
atom 5 type 1 force = 0.00000271 0.01565023 0.01565419
atom 6 type 1 force = 0.00000262 0.01564880 -0.01564835
atom 7 type 1 force = -0.01565621 0.01565610 0.00000120
atom 8 type 1 force = 0.00000174 -0.01563806 0.01564771
atom 9 type 1 force = -0.01564954 0.00000066 0.01565609
atom 10 type 1 force = 0.00000423 0.00000429 0.00000422
atom 11 type 1 force = 0.00000325 -0.01565174 -0.01565695
atom 12 type 1 force = -0.01564282 0.00000422 -0.01564130
atom 13 type 1 force = -0.01564610 -0.01563965 0.00000485
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
atom 6 type 1 force = 0.00000000 0.00000000 0.00000000
atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
atom 8 type 1 force = 0.00000000 0.00000000 0.00000000
atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
atom 12 type 1 force = 0.00000000 0.00000000 0.00000000
atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = 0.00009504 -0.00004720 -0.00003484
atom 2 type 1 force = 0.00041819 -0.00002470 0.00037035
atom 3 type 1 force = 0.00019820 -0.00031540 -0.00043537
atom 4 type 1 force = 0.00027851 -0.00012695 -0.00032514
atom 5 type 1 force = -0.00029970 0.00012164 0.00023612
atom 6 type 1 force = -0.00012937 0.00014445 -0.00026439
atom 7 type 1 force = -0.00040715 0.00031866 0.00013530
atom 8 type 1 force = 0.00006312 0.00003825 0.00010754
atom 9 type 1 force = -0.00045171 0.00033832 0.00024355
atom 10 type 1 force = -0.00005749 0.00001709 -0.00016490
atom 11 type 1 force = 0.00023344 -0.00029697 -0.00045458
atom 12 type 1 force = -0.00004989 0.00004713 -0.00013099
atom 13 type 1 force = -0.00019640 -0.00010288 -0.00015429
Total force = 0.217912 Total SCF correction = 0.001509
Writing all to output data dir ./pwscf.save/
init_run : 4.24s CPU 4.68s WALL ( 1 calls)
electrons : 149.64s CPU 164.60s WALL ( 1 calls)
forces : 0.62s CPU 0.66s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.23s CPU 0.28s WALL ( 1 calls)
potinit : 1.07s CPU 1.13s WALL ( 1 calls)
hinit0 : 1.18s CPU 1.42s WALL ( 1 calls)
Called by electrons:
c_bands : 21.05s CPU 22.06s WALL ( 38 calls)
sum_band : 8.49s CPU 10.81s WALL ( 38 calls)
v_of_rho : 4.47s CPU 5.02s WALL ( 39 calls)
newd : 4.42s CPU 5.38s WALL ( 39 calls)
mix_rho : 110.69s CPU 120.68s WALL ( 38 calls)
Called by c_bands:
init_us_2 : 0.20s CPU 0.20s WALL ( 77 calls)
init_us_2:cp : 0.20s CPU 0.20s WALL ( 77 calls)
regterg : 20.71s CPU 21.71s WALL ( 38 calls)
Called by *egterg:
rdiaghg : 3.57s CPU 3.61s WALL ( 225 calls)
h_psi : 12.81s CPU 13.77s WALL ( 226 calls)
s_psi : 1.00s CPU 1.01s WALL ( 226 calls)
g_psi : 0.03s CPU 0.03s WALL ( 187 calls)
Called by h_psi:
h_psi:calbec : 0.88s CPU 0.91s WALL ( 226 calls)
vloc_psi : 10.69s CPU 11.60s WALL ( 226 calls)
add_vuspsi : 1.14s CPU 1.15s WALL ( 226 calls)
General routines
calbec : 1.16s CPU 1.20s WALL ( 268 calls)
fft : 3.98s CPU 4.98s WALL ( 436 calls)
ffts : 66.75s CPU 73.38s WALL ( 34108 calls)
fftw : 11.87s CPU 12.87s WALL ( 12758 calls)
interpolate : 1.24s CPU 1.29s WALL ( 39 calls)
Parallel routines
PWSCF : 2m35.03s CPU 2m51.79s WALL
This run was terminated on: 11:54: 4 28Apr2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Program PWSCF v.7.1 starts on 28Apr2023 at 11:54: 8
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 & OpenMP), running on 128 processor cores
Number of MPI processes: 128
Threads/MPI process: 1
MPI processes distributed on 1 nodes
242851 MiB available memory on the printing compute node when the
environment starts
Reading input from pwscf.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
gamma-point specific algorithms are used
R & G space division: proc/nbgrp/npool/nimage = 128
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 283 141 34 40768 14410 1786
Max 286 144 36 40784 14426 1812
Sum 36381 18197 4537 5219483 1845573 230389
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 37.7945 a.u.
unit-cell volume = 53986.6760 (a.u.)^3
number of atoms/cell = 13
number of atomic types = 1
number of electrons = 208.00
number of Kohn-Sham states= 125
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 320.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 local-TF mixing
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
celldm(1)= 37.794522 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) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Pt read from file:
../SSSP_1.2.1/pt_pbe_v1.4.uspp.F.UPF
MD5 check sum: f09d6de1a584b5a045c4fc126da2d0c4
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 985 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.300 1.300 1.300
1.300 1.300
atomic species valence mass pseudopotential
Pt 16.00 195.08400 Pt( 1.00)
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Pt tau( 1) = ( 0.4520000 0.4520000 0.5500000 )
2 Pt tau( 2) = ( 0.4520000 0.5500000 0.4520000 )
3 Pt tau( 3) = ( 0.4520000 0.5500000 0.6480000 )
4 Pt tau( 4) = ( 0.4520000 0.6480000 0.5500000 )
5 Pt tau( 5) = ( 0.5500000 0.4520000 0.4520000 )
6 Pt tau( 6) = ( 0.5500000 0.4520000 0.6480000 )
7 Pt tau( 7) = ( 0.6480000 0.4520000 0.5500000 )
8 Pt tau( 8) = ( 0.5500000 0.6480000 0.4520000 )
9 Pt tau( 9) = ( 0.6480000 0.5500000 0.4520000 )
10 Pt tau( 10) = ( 0.5500000 0.5500000 0.5500000 )
11 Pt tau( 11) = ( 0.5500000 0.6480000 0.6480000 )
12 Pt tau( 12) = ( 0.6480000 0.5500000 0.6480000 )
13 Pt tau( 13) = ( 0.6480000 0.6480000 0.5500000 )
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 2609742 G-vectors FFT dimensions: ( 216, 216, 216)
Smooth grid: 922787 G-vectors FFT dimensions: ( 160, 160, 160)
Estimated max dynamical RAM per process > 90.74 MB
Estimated total dynamical RAM > 11.34 GB
Initial potential from superposition of free atoms
starting charge 201.4999, renormalised to 208.0000
negative rho (up, down): 2.486E+00 0.000E+00
Starting wfcs are 156 randomized atomic wfcs
total cpu time spent up to now is 4.8 secs
Self-consistent Calculation
iteration # 1 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.0
negative rho (up, down): 3.727E+00 0.000E+00
total cpu time spent up to now is 6.4 secs
total energy = -2732.96711035 Ry
estimated scf accuracy < 34.97077636 Ry
iteration # 2 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 3.568E+00 0.000E+00
total cpu time spent up to now is 7.7 secs
total energy = -2737.01607170 Ry
estimated scf accuracy < 1.27738621 Ry
iteration # 3 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.14E-04, avg # of iterations = 2.0
negative rho (up, down): 3.484E+00 0.000E+00
total cpu time spent up to now is 8.9 secs
total energy = -2737.08905765 Ry
estimated scf accuracy < 0.80726748 Ry
iteration # 4 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.88E-04, avg # of iterations = 2.0
negative rho (up, down): 3.331E+00 0.000E+00
total cpu time spent up to now is 10.0 secs
total energy = -2737.13739691 Ry
estimated scf accuracy < 0.38695369 Ry
iteration # 5 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.86E-04, avg # of iterations = 9.0
negative rho (up, down): 3.285E+00 0.000E+00
total cpu time spent up to now is 11.4 secs
total energy = -2737.14967250 Ry
estimated scf accuracy < 0.43982069 Ry
iteration # 6 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.86E-04, avg # of iterations = 1.0
negative rho (up, down): 3.233E+00 0.000E+00
total cpu time spent up to now is 12.5 secs
total energy = -2737.14657771 Ry
estimated scf accuracy < 0.43056524 Ry
iteration # 7 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.86E-04, avg # of iterations = 1.0
negative rho (up, down): 3.128E+00 0.000E+00
total cpu time spent up to now is 13.6 secs
total energy = -2737.12819973 Ry
estimated scf accuracy < 0.21866450 Ry
iteration # 8 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.05E-04, avg # of iterations = 5.0
negative rho (up, down): 3.043E+00 0.000E+00
total cpu time spent up to now is 14.9 secs
total energy = -2737.13902393 Ry
estimated scf accuracy < 0.17291672 Ry
iteration # 9 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.31E-05, avg # of iterations = 2.0
negative rho (up, down): 3.018E+00 0.000E+00
total cpu time spent up to now is 16.0 secs
total energy = -2737.13196633 Ry
estimated scf accuracy < 0.21009249 Ry
iteration # 10 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.31E-05, avg # of iterations = 1.0
negative rho (up, down): 2.983E+00 0.000E+00
total cpu time spent up to now is 17.1 secs
total energy = -2737.11220131 Ry
estimated scf accuracy < 0.14147468 Ry
iteration # 11 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.80E-05, avg # of iterations = 2.0
negative rho (up, down): 2.953E+00 0.000E+00
total cpu time spent up to now is 18.3 secs
total energy = -2737.11394902 Ry
estimated scf accuracy < 0.13937020 Ry
iteration # 12 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.70E-05, avg # of iterations = 5.0
negative rho (up, down): 2.931E+00 0.000E+00
total cpu time spent up to now is 19.5 secs
total energy = -2737.11290974 Ry
estimated scf accuracy < 0.04638964 Ry
iteration # 13 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-05, avg # of iterations = 15.0
negative rho (up, down): 2.908E+00 0.000E+00
total cpu time spent up to now is 21.2 secs
total energy = -2737.10888017 Ry
estimated scf accuracy < 0.04032370 Ry
iteration # 14 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-05, avg # of iterations = 2.0
negative rho (up, down): 2.898E+00 0.000E+00
total cpu time spent up to now is 22.3 secs
total energy = -2737.10564139 Ry
estimated scf accuracy < 0.06061524 Ry
iteration # 15 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.94E-05, avg # of iterations = 6.0
negative rho (up, down): 2.868E+00 0.000E+00
total cpu time spent up to now is 23.6 secs
total energy = -2737.10544582 Ry
estimated scf accuracy < 0.02259964 Ry
iteration # 16 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-05, avg # of iterations = 18.0
negative rho (up, down): 2.826E+00 0.000E+00
total cpu time spent up to now is 25.3 secs
total energy = -2737.10369802 Ry
estimated scf accuracy < 0.01746597 Ry
iteration # 17 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.40E-06, avg # of iterations = 5.0
negative rho (up, down): 2.804E+00 0.000E+00
total cpu time spent up to now is 26.5 secs
total energy = -2737.10291577 Ry
estimated scf accuracy < 0.01517067 Ry
iteration # 18 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.29E-06, avg # of iterations = 5.0
negative rho (up, down): 2.747E+00 0.000E+00
total cpu time spent up to now is 27.8 secs
total energy = -2737.10141502 Ry
estimated scf accuracy < 0.02036420 Ry
iteration # 19 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.29E-06, avg # of iterations = 13.0
negative rho (up, down): 2.690E+00 0.000E+00
total cpu time spent up to now is 29.2 secs
total energy = -2737.09943148 Ry
estimated scf accuracy < 0.01294769 Ry
iteration # 20 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-06, avg # of iterations = 6.0
negative rho (up, down): 2.695E+00 0.000E+00
total cpu time spent up to now is 30.5 secs
total energy = -2737.10016026 Ry
estimated scf accuracy < 0.01895325 Ry
iteration # 21 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-06, avg # of iterations = 1.0
negative rho (up, down): 2.643E+00 0.000E+00
total cpu time spent up to now is 31.6 secs
total energy = -2737.09770496 Ry
estimated scf accuracy < 0.01462534 Ry
iteration # 22 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.22E-06, avg # of iterations = 6.0
negative rho (up, down): 2.614E+00 0.000E+00
total cpu time spent up to now is 32.9 secs
total energy = -2737.09697950 Ry
estimated scf accuracy < 0.01039085 Ry
iteration # 23 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.00E-06, avg # of iterations = 5.0
negative rho (up, down): 2.578E+00 0.000E+00
total cpu time spent up to now is 34.1 secs
total energy = -2737.09636333 Ry
estimated scf accuracy < 0.00926985 Ry
iteration # 24 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.46E-06, avg # of iterations = 5.0
negative rho (up, down): 2.563E+00 0.000E+00
total cpu time spent up to now is 35.4 secs
total energy = -2737.09613563 Ry
estimated scf accuracy < 0.00480961 Ry
iteration # 25 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.31E-06, avg # of iterations = 20.0
negative rho (up, down): 2.543E+00 0.000E+00
total cpu time spent up to now is 37.1 secs
total energy = -2737.09580822 Ry
estimated scf accuracy < 0.00453449 Ry
iteration # 26 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.18E-06, avg # of iterations = 2.0
negative rho (up, down): 2.515E+00 0.000E+00
total cpu time spent up to now is 38.2 secs
total energy = -2737.09545343 Ry
estimated scf accuracy < 0.00486428 Ry
iteration # 27 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.18E-06, avg # of iterations = 5.0
negative rho (up, down): 2.496E+00 0.000E+00
total cpu time spent up to now is 39.5 secs
total energy = -2737.09539303 Ry
estimated scf accuracy < 0.00330060 Ry
iteration # 28 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-06, avg # of iterations = 1.0
negative rho (up, down): 2.473E+00 0.000E+00
total cpu time spent up to now is 40.6 secs
total energy = -2737.09502551 Ry
estimated scf accuracy < 0.00477832 Ry
iteration # 29 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-06, avg # of iterations = 5.0
negative rho (up, down): 2.447E+00 0.000E+00
total cpu time spent up to now is 41.8 secs
total energy = -2737.09485291 Ry
estimated scf accuracy < 0.00385496 Ry
iteration # 30 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-06, avg # of iterations = 4.0
negative rho (up, down): 2.441E+00 0.000E+00
total cpu time spent up to now is 43.0 secs
total energy = -2737.09438392 Ry
estimated scf accuracy < 0.00340855 Ry
iteration # 31 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-06, avg # of iterations = 2.0
negative rho (up, down): 2.435E+00 0.000E+00
total cpu time spent up to now is 44.2 secs
total energy = -2737.09428415 Ry
estimated scf accuracy < 0.00654432 Ry
iteration # 32 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.59E-06, avg # of iterations = 1.0
negative rho (up, down): 2.419E+00 0.000E+00
total cpu time spent up to now is 45.3 secs
total energy = -2737.09435937 Ry
estimated scf accuracy < 0.00191795 Ry
iteration # 33 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.22E-07, avg # of iterations = 2.0
negative rho (up, down): 2.413E+00 0.000E+00
total cpu time spent up to now is 46.4 secs
total energy = -2737.09403965 Ry
estimated scf accuracy < 0.00205053 Ry
iteration # 34 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.22E-07, avg # of iterations = 5.0
negative rho (up, down): 2.406E+00 0.000E+00
total cpu time spent up to now is 47.7 secs
total energy = -2737.09393048 Ry
estimated scf accuracy < 0.00123643 Ry
iteration # 35 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.94E-07, avg # of iterations = 1.0
negative rho (up, down): 2.395E+00 0.000E+00
total cpu time spent up to now is 48.7 secs
total energy = -2737.09382290 Ry
estimated scf accuracy < 0.00128255 Ry
iteration # 36 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.94E-07, avg # of iterations = 8.0
negative rho (up, down): 2.387E+00 0.000E+00
total cpu time spent up to now is 50.1 secs
total energy = -2737.09376175 Ry
estimated scf accuracy < 0.00132282 Ry
iteration # 37 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.94E-07, avg # of iterations = 5.0
negative rho (up, down): 2.382E+00 0.000E+00
total cpu time spent up to now is 51.3 secs
total energy = -2737.09376653 Ry
estimated scf accuracy < 0.00094603 Ry
iteration # 38 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.55E-07, avg # of iterations = 6.0
negative rho (up, down): 2.374E+00 0.000E+00
total cpu time spent up to now is 52.5 secs
total energy = -2737.09380401 Ry
estimated scf accuracy < 0.00129229 Ry
iteration # 39 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.55E-07, avg # of iterations = 2.0
negative rho (up, down): 2.369E+00 0.000E+00
total cpu time spent up to now is 53.7 secs
total energy = -2737.09384357 Ry
estimated scf accuracy < 0.00067788 Ry
iteration # 40 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.26E-07, avg # of iterations = 6.0
negative rho (up, down): 2.353E+00 0.000E+00
total cpu time spent up to now is 54.9 secs
total energy = -2737.09396456 Ry
estimated scf accuracy < 0.00077131 Ry
iteration # 41 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.26E-07, avg # of iterations = 5.0
negative rho (up, down): 2.356E+00 0.000E+00
total cpu time spent up to now is 56.2 secs
total energy = -2737.09391883 Ry
estimated scf accuracy < 0.00067713 Ry
iteration # 42 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.26E-07, avg # of iterations = 1.0
negative rho (up, down): 2.345E+00 0.000E+00
total cpu time spent up to now is 57.2 secs
total energy = -2737.09402426 Ry
estimated scf accuracy < 0.00078313 Ry
iteration # 43 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.26E-07, avg # of iterations = 5.0
negative rho (up, down): 2.341E+00 0.000E+00
total cpu time spent up to now is 58.5 secs
total energy = -2737.09405704 Ry
estimated scf accuracy < 0.00118825 Ry
iteration # 44 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.26E-07, avg # of iterations = 5.0
negative rho (up, down): 2.335E+00 0.000E+00
total cpu time spent up to now is 59.7 secs
total energy = -2737.09410680 Ry
estimated scf accuracy < 0.00045986 Ry
iteration # 45 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.21E-07, avg # of iterations = 2.0
negative rho (up, down): 2.330E+00 0.000E+00
total cpu time spent up to now is 60.8 secs
total energy = -2737.09412409 Ry
estimated scf accuracy < 0.00040070 Ry
iteration # 46 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-07, avg # of iterations = 5.0
negative rho (up, down): 2.326E+00 0.000E+00
total cpu time spent up to now is 62.1 secs
total energy = -2737.09414051 Ry
estimated scf accuracy < 0.00038841 Ry
iteration # 47 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.87E-07, avg # of iterations = 2.0
negative rho (up, down): 2.322E+00 0.000E+00
total cpu time spent up to now is 63.2 secs
total energy = -2737.09417257 Ry
estimated scf accuracy < 0.00025471 Ry
iteration # 48 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-07, avg # of iterations = 2.0
negative rho (up, down): 2.320E+00 0.000E+00
total cpu time spent up to now is 64.3 secs
total energy = -2737.09418198 Ry
estimated scf accuracy < 0.00027293 Ry
iteration # 49 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.22E-07, avg # of iterations = 5.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 65.6 secs
total energy = -2737.09425679 Ry
estimated scf accuracy < 0.00024364 Ry
iteration # 50 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 2.0
negative rho (up, down): 2.318E+00 0.000E+00
total cpu time spent up to now is 66.7 secs
total energy = -2737.09431414 Ry
estimated scf accuracy < 0.00028787 Ry
iteration # 51 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 6.0
negative rho (up, down): 2.317E+00 0.000E+00
total cpu time spent up to now is 68.0 secs
total energy = -2737.09430393 Ry
estimated scf accuracy < 0.00033910 Ry
iteration # 52 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 1.0
negative rho (up, down): 2.315E+00 0.000E+00
total cpu time spent up to now is 69.0 secs
total energy = -2737.09443704 Ry
estimated scf accuracy < 0.00027593 Ry
iteration # 53 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 2.0
negative rho (up, down): 2.318E+00 0.000E+00
total cpu time spent up to now is 70.2 secs
total energy = -2737.09444059 Ry
estimated scf accuracy < 0.00030377 Ry
iteration # 54 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 2.0
negative rho (up, down): 2.319E+00 0.000E+00
total cpu time spent up to now is 71.3 secs
total energy = -2737.09447531 Ry
estimated scf accuracy < 0.00022729 Ry
iteration # 55 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-07, avg # of iterations = 5.0
negative rho (up, down): 2.319E+00 0.000E+00
total cpu time spent up to now is 72.5 secs
total energy = -2737.09449755 Ry
estimated scf accuracy < 0.00014237 Ry
iteration # 56 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.84E-08, avg # of iterations = 1.0
negative rho (up, down): 2.320E+00 0.000E+00
total cpu time spent up to now is 73.6 secs
total energy = -2737.09453228 Ry
estimated scf accuracy < 0.00016682 Ry
iteration # 57 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.84E-08, avg # of iterations = 5.0
negative rho (up, down): 2.320E+00 0.000E+00
total cpu time spent up to now is 74.8 secs
total energy = -2737.09454418 Ry
estimated scf accuracy < 0.00012480 Ry
iteration # 58 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.00E-08, avg # of iterations = 1.0
negative rho (up, down): 2.321E+00 0.000E+00
total cpu time spent up to now is 75.9 secs
total energy = -2737.09455830 Ry
estimated scf accuracy < 0.00015887 Ry
iteration # 59 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.00E-08, avg # of iterations = 5.0
negative rho (up, down): 2.323E+00 0.000E+00
total cpu time spent up to now is 77.2 secs
total energy = -2737.09455668 Ry
estimated scf accuracy < 0.00012399 Ry
iteration # 60 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.96E-08, avg # of iterations = 1.0
negative rho (up, down): 2.323E+00 0.000E+00
total cpu time spent up to now is 78.2 secs
total energy = -2737.09453235 Ry
estimated scf accuracy < 0.00012304 Ry
iteration # 61 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.92E-08, avg # of iterations = 5.0
negative rho (up, down): 2.321E+00 0.000E+00
total cpu time spent up to now is 79.5 secs
total energy = -2737.09453951 Ry
estimated scf accuracy < 0.00010516 Ry
iteration # 62 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.06E-08, avg # of iterations = 1.0
negative rho (up, down): 2.321E+00 0.000E+00
total cpu time spent up to now is 80.6 secs
total energy = -2737.09450732 Ry
estimated scf accuracy < 0.00012368 Ry
iteration # 63 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.06E-08, avg # of iterations = 1.0
negative rho (up, down): 2.323E+00 0.000E+00
total cpu time spent up to now is 81.6 secs
total energy = -2737.09448900 Ry
estimated scf accuracy < 0.00015569 Ry
iteration # 64 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.06E-08, avg # of iterations = 1.0
negative rho (up, down): 2.324E+00 0.000E+00
total cpu time spent up to now is 82.7 secs
total energy = -2737.09447596 Ry
estimated scf accuracy < 0.00014024 Ry
iteration # 65 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.06E-08, avg # of iterations = 1.0
negative rho (up, down): 2.325E+00 0.000E+00
total cpu time spent up to now is 83.8 secs
total energy = -2737.09447452 Ry
estimated scf accuracy < 0.00009414 Ry
iteration # 66 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.53E-08, avg # of iterations = 2.0
negative rho (up, down): 2.326E+00 0.000E+00
total cpu time spent up to now is 84.9 secs
total energy = -2737.09448753 Ry
estimated scf accuracy < 0.00014294 Ry
iteration # 67 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.53E-08, avg # of iterations = 5.0
negative rho (up, down): 2.326E+00 0.000E+00
total cpu time spent up to now is 86.2 secs
total energy = -2737.09449836 Ry
estimated scf accuracy < 0.00007116 Ry
iteration # 68 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.42E-08, avg # of iterations = 1.0
negative rho (up, down): 2.327E+00 0.000E+00
total cpu time spent up to now is 87.2 secs
total energy = -2737.09452856 Ry
estimated scf accuracy < 0.00007578 Ry
iteration # 69 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.42E-08, avg # of iterations = 1.0
negative rho (up, down): 2.326E+00 0.000E+00
total cpu time spent up to now is 88.3 secs
total energy = -2737.09455065 Ry
estimated scf accuracy < 0.00005419 Ry
iteration # 70 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 1.0
negative rho (up, down): 2.325E+00 0.000E+00
total cpu time spent up to now is 89.4 secs
total energy = -2737.09458427 Ry
estimated scf accuracy < 0.00007233 Ry
iteration # 71 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 1.0
negative rho (up, down): 2.326E+00 0.000E+00
total cpu time spent up to now is 90.5 secs
total energy = -2737.09457633 Ry
estimated scf accuracy < 0.00010720 Ry
iteration # 72 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 1.0
negative rho (up, down): 2.326E+00 0.000E+00
total cpu time spent up to now is 91.5 secs
total energy = -2737.09461783 Ry
estimated scf accuracy < 0.00014591 Ry
iteration # 73 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 2.0
negative rho (up, down): 2.325E+00 0.000E+00
total cpu time spent up to now is 92.7 secs
total energy = -2737.09465368 Ry
estimated scf accuracy < 0.00007774 Ry
iteration # 74 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 3.0
negative rho (up, down): 2.325E+00 0.000E+00
total cpu time spent up to now is 93.8 secs
total energy = -2737.09467793 Ry
estimated scf accuracy < 0.00006614 Ry
iteration # 75 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 1.0
negative rho (up, down): 2.324E+00 0.000E+00
total cpu time spent up to now is 94.9 secs
total energy = -2737.09468558 Ry
estimated scf accuracy < 0.00003395 Ry
iteration # 76 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 2.0
negative rho (up, down): 2.323E+00 0.000E+00
total cpu time spent up to now is 96.1 secs
total energy = -2737.09469743 Ry
estimated scf accuracy < 0.00004101 Ry
iteration # 77 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 6.0
negative rho (up, down): 2.323E+00 0.000E+00
total cpu time spent up to now is 97.3 secs
total energy = -2737.09470112 Ry
estimated scf accuracy < 0.00002718 Ry
iteration # 78 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-08, avg # of iterations = 1.0
negative rho (up, down): 2.321E+00 0.000E+00
total cpu time spent up to now is 98.4 secs
total energy = -2737.09470316 Ry
estimated scf accuracy < 0.00003330 Ry
iteration # 79 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-08, avg # of iterations = 2.0
negative rho (up, down): 2.320E+00 0.000E+00
total cpu time spent up to now is 99.5 secs
total energy = -2737.09470326 Ry
estimated scf accuracy < 0.00002557 Ry
iteration # 80 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-08, avg # of iterations = 6.0
negative rho (up, down): 2.319E+00 0.000E+00
total cpu time spent up to now is 100.8 secs
total energy = -2737.09469730 Ry
estimated scf accuracy < 0.00003706 Ry
iteration # 81 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-08, avg # of iterations = 1.0
negative rho (up, down): 2.319E+00 0.000E+00
total cpu time spent up to now is 101.9 secs
total energy = -2737.09470142 Ry
estimated scf accuracy < 0.00003737 Ry
iteration # 82 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-08, avg # of iterations = 1.0
negative rho (up, down): 2.319E+00 0.000E+00
total cpu time spent up to now is 102.9 secs
total energy = -2737.09469918 Ry
estimated scf accuracy < 0.00004457 Ry
iteration # 83 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-08, avg # of iterations = 1.0
negative rho (up, down): 2.318E+00 0.000E+00
total cpu time spent up to now is 104.0 secs
total energy = -2737.09469056 Ry
estimated scf accuracy < 0.00001614 Ry
iteration # 84 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.76E-09, avg # of iterations = 1.0
negative rho (up, down): 2.317E+00 0.000E+00
total cpu time spent up to now is 105.1 secs
total energy = -2737.09468706 Ry
estimated scf accuracy < 0.00001435 Ry
iteration # 85 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.90E-09, avg # of iterations = 1.0
negative rho (up, down): 2.317E+00 0.000E+00
total cpu time spent up to now is 106.2 secs
total energy = -2737.09468304 Ry
estimated scf accuracy < 0.00001246 Ry
iteration # 86 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.99E-09, avg # of iterations = 1.0
negative rho (up, down): 2.317E+00 0.000E+00
total cpu time spent up to now is 107.3 secs
total energy = -2737.09467958 Ry
estimated scf accuracy < 0.00001494 Ry
iteration # 87 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.99E-09, avg # of iterations = 1.0
negative rho (up, down): 2.317E+00 0.000E+00
total cpu time spent up to now is 108.4 secs
total energy = -2737.09467563 Ry
estimated scf accuracy < 0.00001053 Ry
iteration # 88 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.06E-09, avg # of iterations = 1.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 109.4 secs
total energy = -2737.09467294 Ry
estimated scf accuracy < 0.00001090 Ry
iteration # 89 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.06E-09, avg # of iterations = 1.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 110.5 secs
total energy = -2737.09467191 Ry
estimated scf accuracy < 0.00000968 Ry
iteration # 90 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.65E-09, avg # of iterations = 1.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 111.6 secs
total energy = -2737.09467130 Ry
estimated scf accuracy < 0.00000817 Ry
iteration # 91 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.93E-09, avg # of iterations = 1.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 112.7 secs
total energy = -2737.09467117 Ry
estimated scf accuracy < 0.00001047 Ry
iteration # 92 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.93E-09, avg # of iterations = 1.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 113.8 secs
total energy = -2737.09467107 Ry
estimated scf accuracy < 0.00001363 Ry
iteration # 93 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.93E-09, avg # of iterations = 1.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 114.9 secs
total energy = -2737.09467150 Ry
estimated scf accuracy < 0.00001071 Ry
iteration # 94 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.93E-09, avg # of iterations = 1.0
negative rho (up, down): 2.316E+00 0.000E+00
total cpu time spent up to now is 115.9 secs
total energy = -2737.09467253 Ry
estimated scf accuracy < 0.00001212 Ry
iteration # 95 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.93E-09, avg # of iterations = 1.0
negative rho (up, down): 2.315E+00 0.000E+00
total cpu time spent up to now is 117.0 secs
total energy = -2737.09467442 Ry
estimated scf accuracy < 0.00000840 Ry
iteration # 96 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.93E-09, avg # of iterations = 1.0
negative rho (up, down): 2.315E+00 0.000E+00
total cpu time spent up to now is 118.1 secs
total energy = -2737.09467622 Ry
estimated scf accuracy < 0.00000885 Ry
iteration # 97 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.93E-09, avg # of iterations = 1.0
negative rho (up, down): 2.315E+00 0.000E+00
total cpu time spent up to now is 119.2 secs
total energy = -2737.09467738 Ry
estimated scf accuracy < 0.00000689 Ry
iteration # 98 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.31E-09, avg # of iterations = 1.0
negative rho (up, down): 2.315E+00 0.000E+00
total cpu time spent up to now is 120.3 secs
total energy = -2737.09467781 Ry
estimated scf accuracy < 0.00000596 Ry
iteration # 99 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.86E-09, avg # of iterations = 1.0
negative rho (up, down): 2.315E+00 0.000E+00
total cpu time spent up to now is 121.3 secs
total energy = -2737.09468057 Ry
estimated scf accuracy < 0.00000667 Ry
iteration #100 ecut= 40.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.86E-09, avg # of iterations = 1.0
negative rho (up, down): 2.315E+00 0.000E+00
total cpu time spent up to now is 122.4 secs
total energy = -2737.09468310 Ry
estimated scf accuracy < 0.00000624 Ry
End of self-consistent calculation
convergence NOT achieved after 100 iterations: stopping
Writing config to output data dir ./pwscf.save/
Message from routine punch:
wavefunctions written to file
init_run : 4.37s CPU 4.60s WALL ( 1 calls)
electrons : 103.98s CPU 117.83s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.24s CPU 0.28s WALL ( 1 calls)
potinit : 1.13s CPU 1.18s WALL ( 1 calls)
hinit0 : 1.25s CPU 1.29s WALL ( 1 calls)
Called by electrons:
c_bands : 48.33s CPU 51.14s WALL ( 100 calls)
sum_band : 22.44s CPU 28.68s WALL ( 100 calls)
v_of_rho : 11.60s CPU 12.72s WALL ( 101 calls)
newd : 11.44s CPU 13.80s WALL ( 101 calls)
mix_rho : 8.62s CPU 9.61s WALL ( 100 calls)
Called by c_bands:
init_us_2 : 0.52s CPU 0.54s WALL ( 201 calls)
init_us_2:cp : 0.52s CPU 0.54s WALL ( 201 calls)
regterg : 47.45s CPU 50.24s WALL ( 100 calls)
Called by *egterg:
rdiaghg : 6.52s CPU 6.62s WALL ( 430 calls)
h_psi : 31.00s CPU 33.61s WALL ( 431 calls)
s_psi : 2.33s CPU 2.33s WALL ( 431 calls)
g_psi : 0.06s CPU 0.06s WALL ( 330 calls)
Called by h_psi:
h_psi:calbec : 1.86s CPU 1.95s WALL ( 431 calls)
vloc_psi : 26.47s CPU 28.97s WALL ( 431 calls)
add_vuspsi : 2.45s CPU 2.46s WALL ( 431 calls)
General routines
calbec : 2.52s CPU 2.65s WALL ( 531 calls)
fft : 8.86s CPU 10.69s WALL ( 1111 calls)
ffts : 5.98s CPU 6.54s WALL ( 2669 calls)
fftw : 29.95s CPU 32.75s WALL ( 32462 calls)
interpolate : 1.81s CPU 1.96s WALL ( 101 calls)
davcio : 0.00s CPU 0.01s WALL ( 19 calls)
Parallel routines
PWSCF : 1m48.61s CPU 2m 2.97s WALL
This run was terminated on: 11:56:11 28Apr2023
QE 7.2:
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
init_run : 4.24s CPU 4.68s WALL ( 1 calls)
electrons : 149.64s CPU 164.60s WALL ( 1 calls)
forces : 0.62s CPU 0.66s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.23s CPU 0.28s WALL ( 1 calls)
potinit : 1.07s CPU 1.13s WALL ( 1 calls)
hinit0 : 1.18s CPU 1.42s WALL ( 1 calls)
Called by electrons:
c_bands : 21.05s CPU 22.06s WALL ( 38 calls)
sum_band : 8.49s CPU 10.81s WALL ( 38 calls)
v_of_rho : 4.47s CPU 5.02s WALL ( 39 calls)
newd : 4.42s CPU 5.38s WALL ( 39 calls)
mix_rho : 110.69s CPU 120.68s WALL ( 38 calls)
Called by c_bands:
init_us_2 : 0.20s CPU 0.20s WALL ( 77 calls)
init_us_2:cp : 0.20s CPU 0.20s WALL ( 77 calls)
regterg : 20.71s CPU 21.71s WALL ( 38 calls)
Called by *egterg:
rdiaghg : 3.57s CPU 3.61s WALL ( 225 calls)
h_psi : 12.81s CPU 13.77s WALL ( 226 calls)
s_psi : 1.00s CPU 1.01s WALL ( 226 calls)
g_psi : 0.03s CPU 0.03s WALL ( 187 calls)
Called by h_psi:
h_psi:calbec : 0.88s CPU 0.91s WALL ( 226 calls)
vloc_psi : 10.69s CPU 11.60s WALL ( 226 calls)
add_vuspsi : 1.14s CPU 1.15s WALL ( 226 calls)
General routines
calbec : 1.16s CPU 1.20s WALL ( 268 calls)
fft : 3.98s CPU 4.98s WALL ( 436 calls)
ffts : 66.75s CPU 73.38s WALL ( 34108 calls)
fftw : 11.87s CPU 12.87s WALL ( 12758 calls)
interpolate : 1.24s CPU 1.29s WALL ( 39 calls)
Parallel routines
PWSCF : 2m35.03s CPU 2m51.79s WALL
This run was terminated on: 11:54: 4 28Apr2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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