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Initial commit test-suite based on TESTCODE, v0.9.6. Pre-computed reference benchmarks, revision 11920. git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@11921 c92efa57-630b-4861-b058-cf58834340f0
2015-12-27 03:40:22 +08:00
Program PWSCF v.5.1.1 (svn rev. 11242) starts on 28Nov2014 at 17:24: 1
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);
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 4 processor cores
Number of MPI processes: 4
Threads/MPI process: 1
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from /data/gsclauze/Codes/espresso/SVN/parallel/PW/tests/lda+U_pseudo.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) = 3
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 306 148 44 8104 2700 446
Max 307 149 45 8107 2713 449
Sum 1225 593 177 32423 10827 1791
bravais-lattice index = 1
lattice parameter (alat) = 7.8500 a.u.
unit-cell volume = 483.7366 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 44.00
number of Kohn-Sham states= 26
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0 0)
celldm(1)= 7.850000 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 Au read from file:
/data/gsclauze/Codes/espresso/SVN/parallel/pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Au 2 4.4000 0.0000 0.0000 0.0000
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0400000 0.0000000 0.0000000 )
2 Au tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 Au tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Au tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.5000000
k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.2500000
k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000
k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.2500000
k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.5000000
Dense grid: 32423 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 10827 G-vectors FFT dimensions: ( 27, 27, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.13 Mb ( 339, 26)
Atomic Hubbard wavefuncts 0.10 Mb ( 339, 20)
NL pseudopotentials 0.27 Mb ( 339, 52)
Each V/rho on FFT grid 0.24 Mb ( 16000)
Each G-vector array 0.06 Mb ( 8106)
G-vector shells 0.00 Mb ( 325)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.54 Mb ( 339, 104)
Each subspace H/S matrix 0.17 Mb ( 104, 104)
Each <psi_i|beta_j> matrix 0.02 Mb ( 52, 26)
Arrays for rho mixing 1.95 Mb ( 16000, 8)
Initial potential from superposition of free atoms
starting charge 43.99968, renormalised to 44.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.40000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 2 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 3 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 4 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
N of occupied +U levels = 40.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 36 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 10.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.40000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 9.87703
eigenvalues:
0.985 0.985 0.986 0.991 0.992
eigenvectors:
0.000 0.000 0.000 0.750 0.250
0.178 0.822 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.250 0.750
0.822 0.178 0.000 0.000 0.000
occupations:
0.991 -0.000 -0.000 -0.000 0.000
-0.000 0.985 -0.000 0.000 0.000
-0.000 -0.000 0.986 0.000 0.000
-0.000 0.000 0.000 0.992 -0.000
0.000 0.000 0.000 -0.000 0.985
atom 2 Tr[ns(na)] = 9.87651
eigenvalues:
0.985 0.985 0.986 0.992 0.992
eigenvectors:
0.000 0.000 0.000 0.750 0.250
0.162 0.838 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.250 0.750
0.838 0.162 0.000 0.000 0.000
occupations:
0.992 -0.000 -0.000 -0.000 0.000
-0.000 0.985 -0.000 0.000 0.000
-0.000 -0.000 0.986 0.000 0.000
-0.000 0.000 0.000 0.992 -0.000
0.000 0.000 0.000 -0.000 0.985
atom 3 Tr[ns(na)] = 9.87486
eigenvalues:
0.985 0.985 0.985 0.991 0.992
eigenvectors:
0.000 0.000 0.000 0.983 0.017
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.017 0.983
1.000 0.000 0.000 0.000 0.000
occupations:
0.991 -0.000 -0.000 -0.000 0.000
-0.000 0.985 -0.000 0.000 0.000
-0.000 -0.000 0.985 0.000 0.000
-0.000 0.000 0.000 0.992 -0.000
0.000 0.000 0.000 -0.000 0.985
atom 4 Tr[ns(na)] = 9.87486
eigenvalues:
0.985 0.985 0.985 0.991 0.992
eigenvectors:
0.000 0.000 0.000 0.372 0.628
1.000 0.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.628 0.372
0.000 1.000 0.000 0.000 0.000
occupations:
0.992 -0.000 -0.000 -0.000 0.000
-0.000 0.985 -0.000 0.000 0.000
-0.000 -0.000 0.985 0.000 0.000
-0.000 0.000 0.000 0.991 -0.000
0.000 0.000 0.000 -0.000 0.985
N of occupied +U levels = 39.503265
--- exit write_ns ---
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.94E-04, avg # of iterations = 2.2
total cpu time spent up to now is 1.2 secs
total energy = -267.23385534 Ry
Harris-Foulkes estimate = -267.33946046 Ry
estimated scf accuracy < 0.15353190 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.49E-04, avg # of iterations = 2.2
total cpu time spent up to now is 1.6 secs
total energy = -267.27643494 Ry
Harris-Foulkes estimate = -267.29500975 Ry
estimated scf accuracy < 0.03224886 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.33E-05, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -267.28304630 Ry
Harris-Foulkes estimate = -267.28307496 Ry
estimated scf accuracy < 0.00014904 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.39E-07, avg # of iterations = 4.5
total cpu time spent up to now is 2.5 secs
total energy = -267.28306236 Ry
Harris-Foulkes estimate = -267.28310507 Ry
estimated scf accuracy < 0.00008927 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.03E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.8 secs
total energy = -267.28308134 Ry
Harris-Foulkes estimate = -267.28308354 Ry
estimated scf accuracy < 0.00000464 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 3.2 secs
total energy = -267.28308243 Ry
Harris-Foulkes estimate = -267.28308252 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.58E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.6 secs
total energy = -267.28308247 Ry
Harris-Foulkes estimate = -267.28308247 Ry
estimated scf accuracy < 3.3E-09 Ry
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.51E-12, avg # of iterations = 2.0
total cpu time spent up to now is 4.0 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.40000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 9.91478
eigenvalues:
0.989 0.989 0.990 0.994 0.995
eigenvectors:
0.000 0.000 0.000 0.750 0.250
0.174 0.826 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.250 0.750
0.826 0.174 0.000 0.000 0.000
occupations:
0.994 -0.000 -0.000 -0.000 0.000
-0.000 0.989 -0.000 0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
-0.000 0.000 0.000 0.995 -0.000
0.000 0.000 0.000 -0.000 0.989
atom 2 Tr[ns(na)] = 9.91460
eigenvalues:
0.989 0.989 0.990 0.994 0.995
eigenvectors:
0.000 0.000 0.000 0.750 0.250
0.167 0.833 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.250 0.750
0.833 0.167 0.000 0.000 0.000
occupations:
0.995 -0.000 -0.000 -0.000 0.000
-0.000 0.989 -0.000 0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
-0.000 0.000 0.000 0.995 -0.000
0.000 0.000 0.000 -0.000 0.989
atom 3 Tr[ns(na)] = 9.91401
eigenvalues:
0.989 0.989 0.990 0.994 0.995
eigenvectors:
0.000 0.000 0.000 0.980 0.020
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.020 0.980
1.000 0.000 0.000 0.000 0.000
occupations:
0.994 -0.000 -0.000 -0.000 0.000
-0.000 0.989 -0.000 0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
-0.000 0.000 0.000 0.995 -0.000
0.000 0.000 0.000 -0.000 0.989
atom 4 Tr[ns(na)] = 9.91401
eigenvalues:
0.989 0.989 0.990 0.994 0.995
eigenvectors:
0.000 0.000 0.000 0.382 0.618
1.000 0.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.618 0.382
0.000 1.000 0.000 0.000 0.000
occupations:
0.994 -0.000 -0.000 -0.000 0.000
-0.000 0.989 -0.000 0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
-0.000 0.000 0.000 0.994 -0.000
0.000 0.000 0.000 -0.000 0.989
N of occupied +U levels = 39.657408
--- exit write_ns ---
k = 0.1250 0.1250 0.1250 ( 1334 PWs) bands (ev):
5.3113 5.3612 5.3729 5.4771 5.7515 5.8218 5.8680 7.8516
8.1447 8.2009 9.5346 9.6281 10.1214 10.2672 10.2829 10.4822
10.5450 10.6341 11.2060 11.2160 11.2270 15.3876 15.4825 15.5868
20.7807 20.8160
k = 0.1250 0.1250 0.3750 ( 1344 PWs) bands (ev):
6.0455 6.1146 6.1905 6.2516 6.4852 6.6990 6.8138 7.3890
8.1560 8.3397 8.4652 8.6948 8.9847 9.5184 9.6945 9.8648
9.8866 10.1846 10.8288 11.0850 11.1181 12.0071 17.3552 17.4256
19.4677 19.5732
k = 0.1250 0.3750 0.3750 ( 1342 PWs) bands (ev):
6.0827 6.2981 6.3290 6.3509 7.3023 7.3407 7.3782 7.8688
7.9484 7.9802 8.3999 8.4938 8.5738 9.0004 9.1917 9.2313
9.7114 10.5300 10.5346 10.6544 11.5220 13.9271 13.9397 16.1961
19.0883 21.2128
k = 0.3750 0.3750 0.3750 ( 1355 PWs) bands (ev):
5.2308 5.4336 5.4614 5.4736 7.5657 7.5950 7.6598 8.0019
8.0832 8.2411 8.3139 8.3587 9.4554 9.6397 9.7227 10.6161
10.6521 11.0111 11.0247 11.0674 11.2490 14.5774 14.6488 14.6720
17.7481 17.8605
k = 0.3750-0.1250 0.1250 ( 1344 PWs) bands (ev):
6.0296 6.1665 6.1838 6.2007 6.4908 6.7289 6.7448 7.4423
8.2635 8.3018 8.4842 8.6581 9.0162 9.5191 9.7134 9.7664
9.8727 10.2106 10.8403 11.0668 11.0831 12.0094 17.3952 17.3954
19.5232 19.5523
k = 0.3750-0.3750 0.1250 ( 1342 PWs) bands (ev):
6.0990 6.2585 6.3152 6.4164 7.2150 7.2949 7.4283 7.8037
7.9234 8.0117 8.3490 8.5072 8.6179 9.1050 9.1782 9.3632
9.6181 10.4204 10.5519 10.7091 11.5301 13.9011 13.9796 16.2218
19.1060 21.2244
the Fermi energy is 14.0613 ev
! total energy = -267.28308247 Ry
Harris-Foulkes estimate = -267.28308247 Ry
estimated scf accuracy < 4.1E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 24.61553156 Ry
hartree contribution = 32.16023956 Ry
xc contribution = -41.73654240 Ry
ewald contribution = -282.37541522 Ry
Hubbard energy = 0.05488150 Ry
smearing contrib. (-TS) = -0.00177747 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02862845 0.00000000 0.00000000
atom 2 type 1 force = -0.00685639 0.00000000 0.00000000
atom 3 type 1 force = 0.01774242 0.00000000 0.00000000
atom 4 type 1 force = 0.01774242 0.00000000 0.00000000
Total force = 0.038681 Total SCF correction = 0.000018
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -75.50
-0.00051475 0.00000000 0.00000000 -75.72 0.00 0.00
0.00000000 -0.00051252 0.00000000 0.00 -75.39 0.00
0.00000000 0.00000000 -0.00051252 0.00 0.00 -75.39
Writing output data file pwscf.save
init_run : 0.41s CPU 0.42s WALL ( 1 calls)
electrons : 3.34s CPU 3.38s WALL ( 1 calls)
forces : 0.13s CPU 0.13s WALL ( 1 calls)
stress : 0.61s CPU 0.61s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.12s CPU 0.12s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.19s CPU 2.22s WALL ( 9 calls)
sum_band : 0.71s CPU 0.71s WALL ( 9 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
newd : 0.44s CPU 0.44s WALL ( 9 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.03s CPU 0.03s WALL ( 192 calls)
cegterg : 2.09s CPU 2.12s WALL ( 54 calls)
Called by *egterg:
h_psi : 1.55s CPU 1.57s WALL ( 188 calls)
s_psi : 0.09s CPU 0.10s WALL ( 254 calls)
g_psi : 0.01s CPU 0.01s WALL ( 128 calls)
cdiaghg : 0.30s CPU 0.30s WALL ( 176 calls)
Called by h_psi:
add_vuspsi : 0.07s CPU 0.07s WALL ( 188 calls)
vhpsi : 0.08s CPU 0.08s WALL ( 188 calls)
General routines
calbec : 0.30s CPU 0.30s WALL ( 1540 calls)
fft : 0.06s CPU 0.06s WALL ( 86 calls)
ffts : 0.00s CPU 0.00s WALL ( 18 calls)
fftw : 1.36s CPU 1.38s WALL ( 9204 calls)
interpolate : 0.02s CPU 0.02s WALL ( 18 calls)
davcio : 0.00s CPU 0.00s WALL ( 12 calls)
Parallel routines
fft_scatter : 0.32s CPU 0.33s WALL ( 9308 calls)
Hubbard U routines
new_ns : 0.02s CPU 0.02s WALL ( 9 calls)
vhpsi : 0.08s CPU 0.08s WALL ( 188 calls)
force_hub : 0.04s CPU 0.04s WALL ( 1 calls)
stres_hub : 0.24s CPU 0.24s WALL ( 1 calls)
PWSCF : 4.67s CPU 4.74s WALL
This run was terminated on: 17:24: 6 28Nov2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=