mirror of https://gitlab.com/QEF/q-e.git
309 lines
12 KiB
Plaintext
309 lines
12 KiB
Plaintext
|
|
Program PWSCF v.4.0cvs starts ...
|
|
Today is 6Nov2007 at 13: 5:25
|
|
|
|
Ultrasoft (Vanderbilt) Pseudopotentials
|
|
|
|
Current dimensions of program pwscf are:
|
|
|
|
ntypx = 4 npk = 40000 lmax = 3 ndmx = 3500
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
|
|
|
|
bravais-lattice index = 1
|
|
lattice parameter (a_0) = 8.0000 a.u.
|
|
unit-cell volume = 512.0000 (a.u.)^3
|
|
number of atoms/cell = 10
|
|
number of atomic types = 2
|
|
number of electrons = 22.00
|
|
number of Kohn-Sham states= 11
|
|
kinetic-energy cutoff = 30.0000 Ry
|
|
charge density cutoff = 120.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.7000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PW TPSS TPSS (1476)
|
|
|
|
celldm(1)= 8.000000 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 a_0)
|
|
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/a_0)
|
|
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 Hmeta.tm.UPF
|
|
Pseudo is Norm-conserving, Zval = 1.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1263 points, 0 beta functions with:
|
|
|
|
PseudoPot. # 2 for C read from file C.meta.tm.UPF
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
Generated by new atomic code, or converted to UPF format
|
|
Using radial grid of 1983 points, 1 beta functions with:
|
|
l(1) = 0
|
|
|
|
atomic species valence mass pseudopotential
|
|
H 1.00 1.00783 H ( 1.00)
|
|
C 4.00 12.00000 C ( 1.00)
|
|
|
|
No symmetry!
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (a_0 units)
|
|
1 H tau( 1) = ( -0.3396188 -0.3072775 0.2952175 )
|
|
2 H tau( 2) = ( -0.3641150 0.3114112 0.1191170 )
|
|
3 H tau( 3) = ( 0.2545363 -0.3380175 -0.1311087 )
|
|
4 H tau( 4) = ( 0.3886387 -0.2037337 0.2366638 )
|
|
5 H tau( 5) = ( 0.3060188 0.3298075 0.0415838 )
|
|
6 H tau( 6) = ( 0.1176044 0.2002337 -0.3229712 )
|
|
7 C tau( 7) = ( -0.1518812 -0.1636275 0.1645763 )
|
|
8 C tau( 8) = ( -0.1701575 0.1457675 0.1031486 )
|
|
9 C tau( 9) = ( 0.1935900 -0.1791975 0.0638284 )
|
|
10 C tau( 10) = ( 0.1368550 0.1713513 -0.0621193 )
|
|
|
|
number of k points= 1
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
G cutoff = 194.5367 ( 5682 G-vectors) FFT grid: ( 30, 30, 30)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.11 Mb ( 683, 11)
|
|
NL pseudopotentials 0.04 Mb ( 683, 4)
|
|
Each V/rho on FFT grid 0.41 Mb ( 27000)
|
|
Each G-vector array 0.04 Mb ( 5682)
|
|
G-vector shells 0.00 Mb ( 164)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.23 Mb ( 683, 44)
|
|
Each subspace H/S matrix 0.01 Mb ( 44, 44)
|
|
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 11)
|
|
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 21.99977, renormalised to 22.00000
|
|
Starting wfc are 22 atomic wfcs
|
|
|
|
total cpu time spent up to now is 1.09 secs
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.61 secs
|
|
|
|
total energy = -51.78293803 Ry
|
|
Harris-Foulkes estimate = -51.88409720 Ry
|
|
estimated scf accuracy < 3.10433795 Ry
|
|
|
|
iteration # 2 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-02, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.06 secs
|
|
|
|
total energy = -51.91380629 Ry
|
|
Harris-Foulkes estimate = -51.93181256 Ry
|
|
estimated scf accuracy < 0.30910947 Ry
|
|
|
|
iteration # 3 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.41E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.56 secs
|
|
|
|
total energy = -51.93795623 Ry
|
|
Harris-Foulkes estimate = -51.95731624 Ry
|
|
estimated scf accuracy < 0.04660631 Ry
|
|
|
|
iteration # 4 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.12E-04, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.08 secs
|
|
|
|
total energy = -51.94603153 Ry
|
|
Harris-Foulkes estimate = -51.95148439 Ry
|
|
estimated scf accuracy < 0.01123145 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.11E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.59 secs
|
|
|
|
total energy = -51.94827563 Ry
|
|
Harris-Foulkes estimate = -51.94961467 Ry
|
|
estimated scf accuracy < 0.00256605 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.17E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.11 secs
|
|
|
|
total energy = -51.94882279 Ry
|
|
Harris-Foulkes estimate = -51.94911273 Ry
|
|
estimated scf accuracy < 0.00058546 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.66E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.62 secs
|
|
|
|
total energy = -51.94894413 Ry
|
|
Harris-Foulkes estimate = -51.94900452 Ry
|
|
estimated scf accuracy < 0.00011429 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.19E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 5.14 secs
|
|
|
|
total energy = -51.94896799 Ry
|
|
Harris-Foulkes estimate = -51.94898213 Ry
|
|
estimated scf accuracy < 0.00002699 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 5.65 secs
|
|
|
|
total energy = -51.94897369 Ry
|
|
Harris-Foulkes estimate = -51.94897690 Ry
|
|
estimated scf accuracy < 0.00000626 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.85E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.18 secs
|
|
|
|
total energy = -51.94897479 Ry
|
|
Harris-Foulkes estimate = -51.94897581 Ry
|
|
estimated scf accuracy < 0.00000209 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 6.73 secs
|
|
|
|
total energy = -51.94897499 Ry
|
|
Harris-Foulkes estimate = -51.94897569 Ry
|
|
estimated scf accuracy < 0.00000143 Ry
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.50E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.26 secs
|
|
|
|
total energy = -51.94897507 Ry
|
|
Harris-Foulkes estimate = -51.94897564 Ry
|
|
estimated scf accuracy < 0.00000142 Ry
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.44E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.77 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 683 PWs) bands (ev):
|
|
|
|
-16.0456 -10.0091 -9.5479 -7.9891 -4.9924 -4.1293 -3.5507 -2.6540
|
|
-1.4023 -1.1575 0.4485
|
|
|
|
! total energy = -51.94897513 Ry
|
|
Harris-Foulkes estimate = -51.94897556 Ry
|
|
estimated scf accuracy < 0.00000091 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -33.02858863 Ry
|
|
hartree contribution = 24.10165489 Ry
|
|
xc contribution = -18.36731186 Ry
|
|
ewald contribution = -24.65472953 Ry
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.09750695 0.00957382 -0.03179502
|
|
atom 2 type 1 force = 0.00967964 -0.00779991 0.00123553
|
|
atom 3 type 1 force = -0.01774420 0.01459973 -0.01888639
|
|
atom 4 type 1 force = -0.06654069 0.02242019 0.00416294
|
|
atom 5 type 1 force = -0.00018584 0.00777492 0.00202085
|
|
atom 6 type 1 force = -0.00360972 -0.01357634 -0.01501837
|
|
atom 7 type 2 force = -0.04061893 -0.08615467 0.11659774
|
|
atom 8 type 2 force = -0.01244346 0.09559235 0.01168054
|
|
atom 9 type 2 force = 0.02550082 -0.02967297 -0.05882645
|
|
atom 10 type 2 force = 0.00845543 -0.01275711 -0.01117137
|
|
|
|
Total force = 0.233523 Total SCF correction = 0.001065
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
Message from routine stress:
|
|
Meta-GGA and stress not implemented
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 7.91s CPU time, 8.24s wall time
|
|
|
|
init_run : 0.91s CPU
|
|
electrons : 6.68s CPU
|
|
forces : 0.08s CPU
|
|
stress : 0.00s CPU
|
|
|
|
|
|
electrons : 6.68s CPU
|
|
c_bands : 2.68s CPU ( 13 calls, 0.206 s avg)
|
|
sum_band : 0.65s CPU ( 13 calls, 0.050 s avg)
|
|
v_of_rho : 3.34s CPU ( 14 calls, 0.239 s avg)
|
|
v_h : 0.04s CPU ( 14 calls, 0.003 s avg)
|
|
mix_rho : 0.06s CPU ( 13 calls, 0.004 s avg)
|
|
|
|
c_bands : 2.68s CPU ( 13 calls, 0.206 s avg)
|
|
init_us_2 : 0.01s CPU ( 27 calls, 0.000 s avg)
|
|
cegterg : 2.68s CPU ( 13 calls, 0.206 s avg)
|
|
|
|
sum_band : 0.65s CPU ( 13 calls, 0.050 s avg)
|
|
|
|
cegterg : 2.68s CPU ( 13 calls, 0.206 s avg)
|
|
h_psi : 2.64s CPU ( 44 calls, 0.060 s avg)
|
|
g_psi : 0.01s CPU ( 30 calls, 0.000 s avg)
|
|
diaghg : 0.03s CPU ( 43 calls, 0.001 s avg)
|
|
update : 0.03s CPU ( 30 calls, 0.001 s avg)
|
|
last : 0.02s CPU ( 13 calls, 0.001 s avg)
|
|
|
|
h_psi : 2.64s CPU ( 44 calls, 0.060 s avg)
|
|
init : 0.00s CPU ( 44 calls, 0.000 s avg)
|
|
add_vuspsi : 0.01s CPU ( 44 calls, 0.000 s avg)
|
|
h_psi_meta : 1.97s CPU ( 44 calls, 0.045 s avg)
|
|
|
|
General routines
|
|
cft3 : 0.40s CPU ( 168 calls, 0.002 s avg)
|
|
cft3s : 2.81s CPU ( 2168 calls, 0.001 s avg)
|
|
interpolate : 0.00s CPU ( 14 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 13 calls, 0.000 s avg)
|
|
|