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quantum-espresso/GWW/examples/example06/reference/silane_pw4gww.out

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Program PW4GWW v.6.6 starts on 21Nov2020 at 0:33:40
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);
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
R & G space division: proc/nbgrp/npool/nimage = 4
Reading xml data from directory:
/home/h05959je/Applications/Quantum_Espresso/latest/q-e/tempdir/SiH4.save/
file H.pbe-vbc.UPF: wavefunction(s) 0S renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1271 1271 317 68355 68355 8565
Max 1276 1276 322 68358 68358 8568
Sum 5097 5097 1281 273425 273425 34265
Reading collected, re-writing distributed wavefunctions
nkstot= 1
after first init
after g stuff
after wfc waves
after davcio
bravais-lattice index = 1
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 8000.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 20.000000 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 H read from file:
/home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/H.pbe-vbc.UPF
MD5 check sum: 65927ac6c32861be1224e6d13a099887
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 325 points, 0 beta functions with:
PseudoPot. # 2 for Si read from file:
/home/h05959je/Applications/Quantum_Espresso/latest/q-e/pseudo/Si.pbe-rrkj.UPF
MD5 check sum: 8af8e7039d270e0118f3b3651cf51d3d
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 883 points, 3 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
atomic species valence mass pseudopotential
H 1.00 1.00000 H ( 1.00)
Si 4.00 28.00000 Si( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0813801 0.0813801 0.0813801 )
3 H tau( 3) = ( -0.0813801 -0.0813801 0.0813801 )
4 H tau( 4) = ( -0.0813801 0.0813801 -0.0813801 )
5 H tau( 5) = ( 0.0813801 -0.0813801 -0.0813801 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 136713 G-vectors FFT dimensions: ( 81, 81, 81)
k = 0.0000 0.0000 0.0000 band energies (ev):
-13.1411 -8.2235 -8.2235 -8.2235 -0.4686 0.2367 0.2367 0.2367
highest occupied, lowest unoccupied level (ev): -8.2235 -0.4686
MAX_NGM: 4283 34178
KS energy: 1 -13.140966578109767
KS energy: 2 -8.2233276299978257
KS energy: 3 -8.2233365853357245
KS energy: 4 -8.2233276303316760
KS energy: 5 -0.46864722548946491
KS energy: 6 0.23672265435427392
KS energy: 7 0.23673893620010142
KS energy: 8 0.23674455726551508
Routine energies_xc : 1 -11.178344520560517
Routine energies_xc : 2 -11.245118798391397
Routine energies_xc : 3 -11.245113399587716
Routine energies_xc : 4 -11.245124650622815
Routine energies_xc : 5 -2.1201068889032384
Routine energies_xc : 6 -5.8791622516254307
Routine energies_xc : 7 -5.8768309114446691
Routine energies_xc : 8 -5.8733483707284249
Routine energies_h : 1 48.688276023848211
Routine energies_h : 2 44.721420564987014
Routine energies_h : 3 44.721408900874238
Routine energies_h : 4 44.721435093990195
Routine energies_h : 5 7.5283167602632561
Routine energies_h : 6 26.960671456213223
Routine energies_h : 7 26.949576211545775
Routine energies_h : 8 26.932876766487766
stop_clock: clock # 14 for h_psi not running
Transform to real wfcs
MATRIX BIG1
NRS 81 81 81
NRXS 81 81 81
Calculate grid
MATRIX BIG2
MATRIX IIW 1
MATRIX JJW 1
Calculate US
Out of matrix_wannier_gamma_big
LOCALIZING WANNIER FUNCTIONS:
Spread 429.66776443120870 380.71937246382919
Spread 432.83632681016940 429.66776443120870
Spread 432.86075086835973 432.83632681016940
Spread 432.86075278536617 432.86075086835973
Spread 432.86075278554688 432.86075278536617
Center Wannier: 1.2512605038770443 18.748739109075352 18.748739109075352
Center Wannier: 18.748740481971389 1.2512589760550519 1.2512589760550519
Center Wannier: 1.2512599553327064 1.2512606781865674 1.2512606781865674
Center Wannier: 18.748740445445677 18.748742485853835 18.748742485853835
USE RESTART: 3 LANCZOS_RESTART /=2,3
USE RESTART: 4 LANCZOS_RESTART /=2,3
USE RESTART: 5 LANCZOS_RESTART /=2,3
Call initialize_fft_custom
45 45 45
45 45 45
Planes per process (custom) : nr3t = 45 nr3p = 12 ncplane = 2025
Proc/ planes cols G
1 12 317 8565
2 11 320 8568
3 11 322 8566
4 11 322 8566
tot 45 1281 34265
iv,jv,o_mat 1 1 229.98343470967384
iv,jv,o_mat 1 2 7.1455327636224304
iv,jv,o_mat 1 3 7.1454597815006897
iv,jv,o_mat 1 4 7.1455143097042093
iv,jv,o_mat 2 1 7.1455327636224304
iv,jv,o_mat 2 2 229.98361568456679
iv,jv,o_mat 2 3 7.1455186248734961
iv,jv,o_mat 2 4 7.1456222626177643
iv,jv,o_mat 3 1 7.1454597815006897
iv,jv,o_mat 3 2 7.1455186248734961
iv,jv,o_mat 3 3 229.98362599700019
iv,jv,o_mat 3 4 7.1455095589769204
iv,jv,o_mat 4 1 7.1455143097042093
iv,jv,o_mat 4 2 7.1456222626177643
iv,jv,o_mat 4 3 7.1455095589769204
iv,jv,o_mat 4 4 229.98291347427346
bse ii found= 16
max_ngm= 4283
npw= 4283
Note: we have changed pmat_type on the fly!
CGSOLVE ww PAIR: 1
iter # 0 u_u = 0.5219E-01
iter # 1 u_u = 0.3587E-02
iter # 2 u_u = 0.8483E-04
iter # 3 u_u = 0.4610E-05
iter # 4 u_u = 0.3951E-06
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 2
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.2375E-05
iter # 2 u_u = 0.2843E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 3
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.2375E-05
iter # 2 u_u = 0.2843E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 4
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.2375E-05
iter # 2 u_u = 0.2843E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 5
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.2375E-05
iter # 2 u_u = 0.2843E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 6
iter # 0 u_u = 0.5219E-01
iter # 1 u_u = 0.3795E-02
iter # 2 u_u = 0.7269E-04
iter # 3 u_u = 0.3723E-05
iter # 4 u_u = 0.3478E-06
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 7
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.1253E-05
iter # 2 u_u = 0.2759E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 8
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.1253E-05
iter # 2 u_u = 0.2759E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 9
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.2375E-05
iter # 2 u_u = 0.2843E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 10
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.1253E-05
iter # 2 u_u = 0.2759E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 11
iter # 0 u_u = 0.5219E-01
iter # 1 u_u = 0.3795E-02
iter # 2 u_u = 0.7269E-04
iter # 3 u_u = 0.3723E-05
iter # 4 u_u = 0.3478E-06
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 12
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.1253E-05
iter # 2 u_u = 0.2759E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 13
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.2375E-05
iter # 2 u_u = 0.2843E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 14
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.1253E-05
iter # 2 u_u = 0.2759E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 15
iter # 0 u_u = 0.8422E-04
iter # 1 u_u = 0.1253E-05
iter # 2 u_u = 0.2759E-07
stop_clock: clock # 24 for cgsolve not running
CGSOLVE ww PAIR: 16
iter # 0 u_u = 0.5219E-01
iter # 1 u_u = 0.3795E-02
iter # 2 u_u = 0.7269E-04
iter # 3 u_u = 0.3723E-05
iter # 4 u_u = 0.3478E-06
stop_clock: clock # 24 for cgsolve not running
files closed
PW4GWW COMPLETED
produce_wann : 11.53s CPU 11.91s WALL ( 1 calls)
cft3t : 0.01s CPU 0.01s WALL ( 18 calls)
h_psi : 6.67s CPU 6.80s WALL ( 332 calls)
fft : 0.14s CPU 0.14s WALL ( 14 calls)
fftw : 7.50s CPU 7.67s WALL ( 1814 calls)
davcio : 0.02s CPU 0.03s WALL ( 92 calls)
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