[Pw_forum] about the from scale_h : error
Wei Zhou
zdw2000 at gmail.com
Wed Mar 3 17:15:29 CET 2010
I run the job again, it appear the new
error......................................
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from bfgs : error # 1
bfgs history already reset at previous step
###########################################################################
it seems that the following OLD error come from pot_extrapolation =
'second_order' ,
wfc_extrapolation = 'second_order' , I erase them then it disappear
# 2
> from electrons : error # 1
> charge is wrong
#########################################################################
the new input leads to bfgs history already reset at previous step
NEWINPUT
&control
calculation='vc-relax',
restart_mode='from_scratch',
dt=80,
prefix='ba',
pseudo_dir = '/home/solid/Work/PW/pseudo/',
outdir='/home/solid/Work/PW/temp/'
tstress=.t.,
tprnfor=.t.
nstep= 100
/
&system
ibrav= 4,
celldm(1)=5.6,
celldm(3)=1.57142,
nat= 2,
ntyp=1,
nbnd=30
ecutwfc=25.0,ecutrho = 300
nosym = .f. ,
occupations = 'smearing' ,
degauss = 0.012D0 ,
smearing = 'methfessel-paxton' ,
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&IONS
ion_dynamics = 'bfgs' ,
/
&CELL
cell_dynamics = 'bfgs' ,
cell_factor =3.0
press_conv_thr = 0.1 ,
press = 500
/
ATOMIC_SPECIES
Ba 137.327 Ba.pbe-nsp-van.UPF
ATOMIC_POSITIONS {crystal}
Ba 0.3333333333333286 0.6666666666666714 0.2500000000000000
Ba 0.6666666666666714 0.3333333333333286 0.7500000000000000
K_POINTS {automatic}
14 14 8 0 0 0
NEW OUTPUT
WARNING: Unable to read mpd.hosts or list of hosts isn't provided. MPI job
will be run on the current machine only.
Program PWSCF v.4.1.2 starts ...
Today is 4Mar2010 at 0: 5:18
Parallel version (MPI)
Number of processors in use: 4
R & G space division: proc/pool = 4
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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
Waiting for input...
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a parallel distributed memory algorithm will be used,
eigenstates matrixes will be distributed block like on
ortho sub-group = 2* 2 procs
Planes per process (thick) : nr3 = 50 npp = 13 ncplane = 1024
Planes per process (smooth): nr3s= 30 npps= 8 ncplanes= 324
Proc/ planes cols G planes cols G columns G
Pool (dense grid) (smooth grid) (wavefct grid)
1 13 162 5256 8 53 1009 19 195
2 13 163 5261 8 52 990 18 192
3 12 162 5254 7 53 1003 18 192
4 12 162 5254 7 53 993 18 194
tot 50 649 21025 30 211 3995 73 773
bravais-lattice index = 4
lattice parameter (a_0) = 5.6000 a.u.
unit-cell volume = 238.9940 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 20.00
number of Kohn-Sham states= 30
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 300.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
nstep = 100
celldm(1)= 5.600000 celldm(2)= 0.000000 celldm(3)= 1.571420
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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.571420 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.636367 )
PseudoPot. # 1 for Ba read from file Ba.pbe-nsp-van.UPF
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 907 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 6 coefficients, rinner = 1.200 1.200 1.200
1.200 1.200
atomic species valence mass pseudopotential
Ba 10.00 137.32700 Ba( 1.00)
24 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Ba tau( 1) = ( 0.0000000 0.5773503 0.3928550 )
2 Ba tau( 2) = ( 0.5000000 0.2886751 1.1785650 )
number of k points= 120 gaussian broad. (Ry)= 0.0120 ngauss =
1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
k( 2) = ( 0.0000000 0.0000000 0.0795459), wk = 0.0025510
k( 3) = ( 0.0000000 0.0000000 0.1590918), wk = 0.0025510
....................
k( 119) = ( 0.2857143 0.5773503 0.2386377), wk = 0.0153061
k( 120) = ( 0.2857143 0.5773503 -0.3181836), wk = 0.0076531
G cutoff = 238.3074 ( 21025 G-vectors) FFT grid: ( 32, 32, 50)
G cutoff = 79.4358 ( 3995 G-vectors) smooth grid: ( 18, 18, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.06 Mb ( 135, 30)
NL pseudopotentials 0.07 Mb ( 135, 36)
Each V/rho on FFT grid 0.20 Mb ( 13312)
Each G-vector array 0.04 Mb ( 5256)
G-vector shells 0.04 Mb ( 5256)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.25 Mb ( 135, 120)
Each subspace H/S matrix 0.22 Mb ( 120, 120)
Each <psi_i|beta_j> matrix 0.02 Mb ( 36, 30)
Arrays for rho mixing 1.62 Mb ( 13312, 8)
Initial potential from superposition of free atoms
starting charge 19.97000, renormalised to 20.00000
Starting wfc are 26 atomic + 4 random wfc
total cpu time spent up to now is 2.04 secs
per-process dynamical memory: 7.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.21E-04, avg # of iterations = 1.1
total cpu time spent up to now is 17.11 secs
total energy = -180.05547275 Ry
Harris-Foulkes estimate = -180.15409713 Ry
estimated scf accuracy < 0.14546748 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.27E-04, avg # of iterations = 2.6
total cpu time spent up to now is 22.42 secs
total energy = -180.08201004 Ry
Harris-Foulkes estimate = -180.08310411 Ry
estimated scf accuracy < 0.00157673 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.88E-06, avg # of iterations = 6.2
total cpu time spent up to now is 34.99 secs
total energy = -180.08234243 Ry
Harris-Foulkes estimate = -180.08239032 Ry
estimated scf accuracy < 0.00008663 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.33E-07, avg # of iterations = 2.2
total cpu time spent up to now is 39.67 secs
total energy = -180.08234940 Ry
Harris-Foulkes estimate = -180.08234952 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-09, avg # of iterations = 2.1
total cpu time spent up to now is 44.58 secs
total energy = -180.08234965 Ry
Harris-Foulkes estimate = -180.08234968 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.00E-10, avg # of iterations = 2.0
total cpu time spent up to now is 49.37 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
-7.5077 -4.2553 4.8253 12.5286 12.5286 14.2044 14.2044 14.8220
21.7352 23.9498 25.7465 25.7465 26.0251 27.1761 27.5311 27.5311
27.5552 27.5552 27.9377 28.2291 28.2291 28.3829 31.2562 36.6993
36.6993 39.3932 39.3933 41.4102 41.4102 41.6156
..................................
k = 0.2857 0.5774-0.3182 ( 502 PWs) bands (ev):
-3.8637 -3.8637 6.1211 6.1211 7.9395 7.9395 12.7061 12.7061
22.8290 22.8290 23.7925 23.7925 26.8634 26.8634 28.8438 28.8438
29.1672 29.1672 36.0364 36.0364 37.1475 37.1475 37.9938 37.9938
38.8055 38.8055 39.9043 39.9043 41.2094 41.2094
the Fermi energy is 23.2963 ev
! total energy = -180.08234966 Ry
Harris-Foulkes estimate = -180.08234967 Ry
estimated scf accuracy < 9.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 31.54953500 Ry
hartree contribution = 3.68728415 Ry
xc contribution = -98.07090733 Ry
ewald contribution = -117.24829605 Ry
smearing contrib. (-TS) = 0.00003456 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
356.42
0.00262856 0.00000000 0.00000000 386.67 0.00 0.00
0.00000000 0.00262856 0.00000000 0.00 386.67 0.00
0.00000000 0.00000000 0.00201147 0.00 0.00 295.90
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -179.2700254431 Ry
new trust radius = 0.2000000000 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 214.73402 a.u.^3 ( 31.82030 Ang^3 )
CELL_PARAMETERS (alat)
0.972380845 0.000000000 0.000000000
-0.486190423 0.842106514 0.000000000
0.000000000 0.000000000 1.493252878
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
Writing output data file ba.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
..........................
k( 120) = ( 0.2938296 0.5937491 -0.3348395), wk = 0.0076531
extrapolated charge 17.74385, renormalised to 20.00000
total cpu time spent up to now is 51.94 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.5
total cpu time spent up to now is 68.08 secs
total energy = -179.97041147 Ry
Harris-Foulkes estimate = -177.83374248 Ry
estimated scf accuracy < 0.03695251 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-04, avg # of iterations = 4.8
total cpu time spent up to now is 78.31 secs
total energy = -180.02045962 Ry
Harris-Foulkes estimate = -180.03224157 Ry
estimated scf accuracy < 0.02356776 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.18E-04, avg # of iterations = 2.2
total cpu time spent up to now is 82.89 secs
total energy = -180.01971209 Ry
Harris-Foulkes estimate = -180.02210285 Ry
estimated scf accuracy < 0.00370170 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-05, avg # of iterations = 4.1
total cpu time spent up to now is 89.82 secs
total energy = -180.02038207 Ry
Harris-Foulkes estimate = -180.02040479 Ry
estimated scf accuracy < 0.00004705 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.35E-07, avg # of iterations = 2.6
total cpu time spent up to now is 95.23 secs
total energy = -180.02038810 Ry
Harris-Foulkes estimate = -180.02039556 Ry
estimated scf accuracy < 0.00000846 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 100.06 secs
total energy = -180.02039034 Ry
Harris-Foulkes estimate = -180.02039133 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.52E-09, avg # of iterations = 2.0
total cpu time spent up to now is 104.86 secs
total energy = -180.02039065 Ry
Harris-Foulkes estimate = -180.02039066 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.60E-11, avg # of iterations = 1.7
total cpu time spent up to now is 109.07 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
-5.9352 -1.5838 6.3491 15.1342 15.1342 17.3993 17.3993 18.5458
23.8348 25.7969 27.8380 28.1470 28.1470 29.7371 29.7371 30.2050
30.2050 30.2872 30.2872 30.5813 31.5261 31.6805 34.0063 40.1211
40.1211 43.4906 43.4906 44.4380 45.4547 45.5237
.................................
k = 0.2938 0.5937-0.3348 ( 502 PWs) bands (ev):
-1.3659 -1.3659 7.7590 7.7590 9.9393 9.9393 15.8344 15.8344
25.4841 25.4841 26.3126 26.3126 29.2729 29.2729 31.4118 31.4118
31.5406 31.5406 39.6484 39.6484 41.0258 41.0258 41.4271 41.4271
42.4194 42.4194 43.1321 43.1321 44.4583 44.4583
the Fermi energy is 25.6489 ev
! total energy = -180.02039065 Ry
Harris-Foulkes estimate = -180.02039065 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 36.88903660 Ry
hartree contribution = 2.91419118 Ry
xc contribution = -98.35334426 Ry
ewald contribution = -121.47020511 Ry
smearing contrib. (-TS) = -0.00006906 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
421.03
0.00318745 0.00000000 0.00000000 468.89 0.00 0.00
0.00000000 0.00318745 0.00000000 0.00 468.89 0.00
0.00000000 0.00000000 0.00221141 0.00 0.00 325.31
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -179.2700254431 Ry
enthalpy new = -179.2905244161 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.6259677229 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 156.64138 a.u.^3 ( 23.21186 Ang^3 )
CELL_PARAMETERS (alat)
0.917924413 0.000000000 0.000000000
-0.458962207 0.794945860 0.000000000
0.000000000 0.000000000 1.222356706
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
Writing output data file ba.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
...............................
k( 120) = ( 0.3112612 0.6289737 -0.4090459), wk = 0.0076531
negative rho (up, down): 0.677E-01 0.000E+00
extrapolated charge 12.59385, renormalised to 20.00000
total cpu time spent up to now is 111.68 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.8
total cpu time spent up to now is 133.65 secs
total energy = -179.47443727 Ry
Harris-Foulkes estimate = -172.02041237 Ry
estimated scf accuracy < 0.93334584 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.67E-03, avg # of iterations = 2.0
total cpu time spent up to now is 138.56 secs
total energy = -179.88867067 Ry
Harris-Foulkes estimate = -179.95675136 Ry
estimated scf accuracy < 0.11333799 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.67E-04, avg # of iterations = 1.5
total cpu time spent up to now is 142.62 secs
total energy = -179.90133852 Ry
Harris-Foulkes estimate = -179.90341794 Ry
estimated scf accuracy < 0.00351700 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-05, avg # of iterations = 3.8
total cpu time spent up to now is 149.90 secs
total energy = -179.90233358 Ry
Harris-Foulkes estimate = -179.90233707 Ry
estimated scf accuracy < 0.00006717 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-07, avg # of iterations = 1.6
total cpu time spent up to now is 154.02 secs
total energy = -179.90233517 Ry
Harris-Foulkes estimate = -179.90233792 Ry
estimated scf accuracy < 0.00000590 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 158.80 secs
total energy = -179.90233645 Ry
Harris-Foulkes estimate = -179.90233677 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 163.46 secs
total energy = -179.90233654 Ry
Harris-Foulkes estimate = -179.90233655 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.84E-12, avg # of iterations = 2.0
total cpu time spent up to now is 168.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
....................................
k = 0.3113 0.6290-0.4090 ( 502 PWs) bands (ev):
6.5449 6.5449 12.9235 12.9235 16.6333 16.6333 28.0681 28.0681
34.9379 34.9379 36.1481 36.1481 36.4713 36.4713 38.1682 38.1682
39.5333 39.5333 51.6150 51.6150 52.1986 52.1986 53.3102 53.3102
54.3922 54.3922 55.1422 55.1422 56.9701 56.9701
the Fermi energy is 33.6028 ev
! total energy = -179.90233655 Ry
Harris-Foulkes estimate = -179.90233655 Ry
estimated scf accuracy < 1.8E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 52.48807247 Ry
hartree contribution = 1.47883554 Ry
xc contribution = -99.48143242 Ry
ewald contribution = -134.38785054 Ry
smearing contrib. (-TS) = 0.00003841 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
94.16
-0.00125433 0.00000000 0.00000000 -184.52 0.00 0.00
0.00000000 -0.00125433 0.00000000 0.00 -184.52 0.00
0.00000000 0.00000000 0.00442894 0.00 0.00 651.52
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -179.2905244161 Ry
enthalpy new = -179.3699232118 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.8000000000 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 104.85025 a.u.^3 ( 15.53720 Ang^3 )
CELL_PARAMETERS (alat)
0.859403261 0.000000000 0.000000000
-0.429701630 0.744265056 0.000000000
0.000000000 0.000000000 0.933427905
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
Writing output data file ba.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
k( 2) = ( 0.0000000 0.0000000 0.1339150), wk = 0.0025510
..............................
k( 120) = ( 0.3324566 0.6718037 -0.5356600), wk = 0.0076531
negative rho (up, down): 0.351E+00 0.000E+00
extrapolated charge 10.13575, renormalised to 20.00000
total cpu time spent up to now is 170.97 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.6
negative rho (up, down): 0.130E-01 0.000E+00
total cpu time spent up to now is 193.72 secs
total energy = -179.24824037 Ry
Harris-Foulkes estimate = -168.88154073 Ry
estimated scf accuracy < 2.18401744 Ry
iteration # 2 ecut= 25.00 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 198.42 secs
total energy = -179.69005728 Ry
Harris-Foulkes estimate = -179.86172588 Ry
estimated scf accuracy < 0.29293488 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.46E-03, avg # of iterations = 1.8
total cpu time spent up to now is 202.74 secs
total energy = -179.74060594 Ry
Harris-Foulkes estimate = -179.74228940 Ry
estimated scf accuracy < 0.00489558 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-05, avg # of iterations = 4.3
total cpu time spent up to now is 210.28 secs
total energy = -179.74103742 Ry
Harris-Foulkes estimate = -179.74114368 Ry
estimated scf accuracy < 0.00023344 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.17E-06, avg # of iterations = 2.1
total cpu time spent up to now is 214.75 secs
total energy = -179.74107283 Ry
Harris-Foulkes estimate = -179.74107660 Ry
estimated scf accuracy < 0.00000767 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.83E-08, avg # of iterations = 1.9
total cpu time spent up to now is 219.39 secs
total energy = -179.74107448 Ry
Harris-Foulkes estimate = -179.74107457 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.81E-10, avg # of iterations = 2.0
total cpu time spent up to now is 223.97 secs
total energy = -179.74107452 Ry
Harris-Foulkes estimate = -179.74107452 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-11, avg # of iterations = 2.0
total cpu time spent up to now is 228.59 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
5.5692 23.0444 29.6262 31.2173 31.2173 38.1786 38.2595 39.6413
39.6413 44.3136 46.3391 46.3391 48.7016 48.7016 49.9016 49.9016
55.6021 55.7915 55.7915 60.5507 63.8747 67.5483 67.9935 68.6188
71.0641 80.9428 80.9428 84.4543 84.4543 86.7874
,,,,,,,,,,,,,
k = 0.3325 0.6718-0.5357 ( 502 PWs) bands (ev):
18.3684 18.3684 21.8538 21.8538 27.6028 27.6028 42.4759 42.4759
44.0063 44.0063 46.9012 46.9012 51.8586 51.8586 53.2917 53.2917
61.2534 61.2534 63.0859 63.0859 67.4868 67.4868 67.9459 67.9459
71.7649 71.7649 74.7165 74.7165 78.4559 78.4559
the Fermi energy is 44.3659 ev
! total energy = -179.74107452 Ry
Harris-Foulkes estimate = -179.74107452 Ry
estimated scf accuracy < 1.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 73.05190263 Ry
hartree contribution = 1.17111934 Ry
xc contribution = -101.75584475 Ry
ewald contribution = -152.20821369 Ry
smearing contrib. (-TS) = -0.00003804 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar)
P=-1463.24
-0.02144561 0.00000000 0.00000000 -3154.76 0.00 0.00
0.00000000 -0.02144561 0.00000000 0.00 -3154.76 0.00
0.00000000 0.00000000 0.01305057 0.00 0.00 1919.80
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -179.3699232118 Ry
enthalpy new = -179.3846956927 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.8000000000 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 71.19555 a.u.^3 ( 10.55009 Ang^3 )
CELL_PARAMETERS (alat)
0.812946837 0.000000000 0.000000000
-0.406473419 0.704032613 0.000000000
0.000000000 0.000000000 0.708327035
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
Writing output data file ba.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
.........................
k( 120) = ( 0.3514551 0.7101944 -0.7058886), wk = 0.0076531
negative rho (up, down): 0.274E+00 0.000E+00
extrapolated charge 10.56002, renormalised to 20.00000
total cpu time spent up to now is 231.19 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.4
negative rho (up, down): 0.272E-01 0.000E+00
total cpu time spent up to now is 250.50 secs
total energy = -178.64688266 Ry
Harris-Foulkes estimate = -167.34159333 Ry
estimated scf accuracy < 1.44120252 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.21E-03, avg # of iterations = 2.1
negative rho (up, down): 0.251E-02 0.000E+00
total cpu time spent up to now is 255.41 secs
total energy = -179.10663630 Ry
Harris-Foulkes estimate = -179.40324157 Ry
estimated scf accuracy < 0.53596630 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-03, avg # of iterations = 1.1
total cpu time spent up to now is 259.46 secs
total energy = -179.17020799 Ry
Harris-Foulkes estimate = -179.18027458 Ry
estimated scf accuracy < 0.01870046 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.35E-05, avg # of iterations = 2.6
total cpu time spent up to now is 264.74 secs
total energy = -179.17306320 Ry
Harris-Foulkes estimate = -179.17425111 Ry
estimated scf accuracy < 0.00156877 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.84E-06, avg # of iterations = 2.2
total cpu time spent up to now is 269.98 secs
total energy = -179.17349690 Ry
Harris-Foulkes estimate = -179.17369743 Ry
estimated scf accuracy < 0.00031491 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-06, avg # of iterations = 1.2
total cpu time spent up to now is 273.86 secs
total energy = -179.17355726 Ry
Harris-Foulkes estimate = -179.17355727 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.80E-10, avg # of iterations = 3.0
total cpu time spent up to now is 279.89 secs
total energy = -179.17355744 Ry
Harris-Foulkes estimate = -179.17355745 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.57E-11, avg # of iterations = 1.0
total cpu time spent up to now is 283.60 secs
total energy = -179.17355744 Ry
Harris-Foulkes estimate = -179.17355744 Ry
estimated scf accuracy < 6.2E-09 Ry
iteration # 9 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.12E-11, avg # of iterations = 1.0
total cpu time spent up to now is 287.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
15.4481 39.7850 44.0999 44.0999 46.0647 50.1706 51.4429 51.4429
58.1753 58.1753 58.2773 64.5063 64.5063 68.6558 68.6558 74.0360
74.0360 74.6890 75.9570 76.5327 78.1704 84.8112 89.6712 98.7488
103.0497 103.0497 108.9915 108.9915 110.1470 114.6047
................................
k = 0.3515 0.7102-0.7059 ( 502 PWs) bands (ev):
33.7648 33.7648 35.4623 35.4623 42.9595 42.9595 51.9894 51.9894
54.3233 54.3233 62.7888 62.7888 71.2510 71.2510 72.5335 72.5335
77.6884 77.6884 80.9953 80.9953 83.6399 83.6399 87.9481 87.9481
94.2206 94.2206 101.3399 101.3399 106.5786 106.5786
the Fermi energy is 59.3072 ev
! total energy = -179.17355744 Ry
Harris-Foulkes estimate = -179.17355744 Ry
estimated scf accuracy < 1.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 95.21570945 Ry
hartree contribution = 2.07799243 Ry
xc contribution = -105.27402935 Ry
ewald contribution = -171.19320324 Ry
smearing contrib. (-TS) = -0.00002673 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
9145.21
0.06562285 0.00000000 0.00000000 9653.45 0.00 0.00
0.00000000 0.06562285 0.00000000 0.00 9653.45 0.00
0.00000000 0.00000000 0.05525797 0.00 0.00 8128.73
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -179.3846956927 Ry
enthalpy new = -178.9315686586 Ry
CASE: enthalpy_new > enthalpy_old
new trust radius = 0.0384028778 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 103.49817 a.u.^3 ( 15.33685 Ang^3 )
CELL_PARAMETERS (alat)
0.857682746 0.000000000 0.000000000
-0.428841373 0.742775046 0.000000000
0.000000000 0.000000000 0.925091288
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
Writing output data file ba.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
...................................
k( 120) = ( 0.3331235 0.6731513 -0.5404872), wk = 0.0076531
extrapolated charge 26.23280, renormalised to 20.00000
total cpu time spent up to now is 289.95 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.7
.........................
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.73E-11, avg # of iterations = 1.0
total cpu time spent up to now is 342.11 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
5.8273 23.5040 30.4240 31.5696 31.5696 38.4142 38.5967 40.0372
40.0372 44.9606 46.7839 46.7839 49.0936 49.0936 50.5079 50.5079
56.1462 56.2944 56.2944 61.1463 64.5519 68.2284 68.2619 69.2114
72.4177 81.9375 81.9375 85.2932 85.2932 87.5564
........................... (ev):
17.1914 18.3584 23.1111 24.3348 25.6382 30.4686 41.5415 42.2213
45.1268 46.1126 46.8533 47.7179 49.5076 50.8922 51.6181 59.0630
61.5914 62.3802 64.2027 64.6797 66.4074 68.1675 68.3861 69.6784
71.3278 72.1637 75.5506 75.8883 77.4138 78.5614
k = 0.3331 0.6732-0.5405 ( 502 PWs) bands (ev):
18.8082 18.8082 22.2113 22.2113 28.0309 28.0309 42.7774 42.7774
44.2743 44.2743 47.3200 47.3200 52.6149 52.6149 53.8894 53.8894
61.6755 61.6755 63.8138 63.8138 67.9827 67.9827 68.5344 68.5344
72.1968 72.1968 75.4449 75.4449 79.3829 79.3829
the Fermi energy is 44.7773 ev
! total energy = -179.73781004 Ry
Harris-Foulkes estimate = -179.73781004 Ry
estimated scf accuracy < 7.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 73.74379969 Ry
hartree contribution = 1.18401837 Ry
xc contribution = -101.85015411 Ry
ewald contribution = -152.81538341 Ry
smearing contrib. (-TS) = -0.00009058 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar)
P=-1435.79
-0.02113062 0.00000000 0.00000000 -3108.42 0.00 0.00
0.00000000 -0.02113062 0.00000000 0.00 -3108.42 0.00
0.00000000 0.00000000 0.01298040 0.00 0.00 1909.48
number of scf cycles = 6
number of bfgs steps = 4
enthalpy old = -179.3846956927 Ry
enthalpy new = -179.3860268628 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0896283779 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 99.43360 a.u.^3 ( 14.73454 Ang^3 )
CELL_PARAMETERS (alat)
0.852195584 0.000000000 0.000000000
-0.426097792 0.738023025 0.000000000
0.000000000 0.000000000 0.900243251
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
Writing output data file ba.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
..........................
k( 119) = ( 0.3352684 0.6774856 0.4165541), wk = 0.0153061
k( 120) = ( 0.3352684 0.6774856 -0.5554054), wk = 0.0076531
extrapolated charge 19.18368, renormalised to 20.00000
total cpu time spent up to now is 344.73 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.4
total cpu time spent up to now is 356.64 secs
total energy = -179.72530352 Ry
Harris-Foulkes estimate = -178.59036770 Ry
estimated scf accuracy < 0.00250457 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.25E-05, avg # of iterations = 2.4
total cpu time spent up to now is 362.99 secs
total energy = -179.72796316 Ry
Harris-Foulkes estimate = -179.72886706 Ry
estimated scf accuracy < 0.00197369 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.87E-06, avg # of iterations = 1.0
total cpu time spent up to now is 366.76 secs
total energy = -179.72795336 Ry
Harris-Foulkes estimate = -179.72811597 Ry
estimated scf accuracy < 0.00025632 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-06, avg # of iterations = 1.6
total cpu time spent up to now is 370.87 secs
total energy = -179.72800701 Ry
Harris-Foulkes estimate = -179.72800770 Ry
estimated scf accuracy < 0.00000140 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.99E-09, avg # of iterations = 2.0
total cpu time spent up to now is 375.56 secs
total energy = -179.72800737 Ry
Harris-Foulkes estimate = -179.72800740 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.75E-10, avg # of iterations = 1.7
total cpu time spent up to now is 379.85 secs
total energy = -179.72800738 Ry
Harris-Foulkes estimate = -179.72800738 Ry
estimated scf accuracy < 6.4E-09 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-11, avg # of iterations = 1.1
total cpu time spent up to now is 383.61 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
6.6504 24.9563 32.7042 32.7042 32.9176 39.1516 39.6811 41.2824
41.2824 47.0674 48.2089 48.2089 50.2876 50.2876 52.4595 52.4595
57.8283 57.8283 57.8820 62.9031 66.6338 69.1172 70.5208 71.0836
76.6262 84.9178 84.9178 87.8810 87.8810 89.8982
.....................................................
k = 0.3353 0.6775-0.5554 ( 502 PWs) bands (ev):
20.2020 20.2020 23.3499 23.3499 29.3869 29.3869 43.7260 43.7260
45.1056 45.1056 48.6637 48.6637 54.9654 54.9654 55.7687 55.7687
62.8357 62.8357 66.1346 66.1346 69.5380 69.5380 70.4903 70.4903
73.5784 73.5784 77.7822 77.7822 82.2868 82.2868
the Fermi energy is 46.0891 ev
! total energy = -179.72800738 Ry
Harris-Foulkes estimate = -179.72800738 Ry
estimated scf accuracy < 1.4E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 75.90515140 Ry
hartree contribution = 1.22730797 Ry
xc contribution = -102.15110174 Ry
ewald contribution = -154.70941157 Ry
smearing contrib. (-TS) = 0.00004656 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar)
P=-1243.50
-0.01950049 0.00000000 0.00000000 -2868.62 0.00 0.00
0.00000000 -0.01950049 0.00000000 0.00 -2868.62 0.00
0.00000000 0.00000000 0.01364151 0.00 0.00 2006.74
number of scf cycles = 7
number of bfgs steps = 5
enthalpy old = -179.3860268628 Ry
enthalpy new = -179.3900394018 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0109747992 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 98.87261 a.u.^3 ( 14.65141 Ang^3 )
CELL_PARAMETERS (alat)
0.850178895 0.000000000 0.000000000
-0.425089447 0.736276520 0.000000000
0.000000000 0.000000000 0.899416045
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
................................
k = 0.3454 0.6980-0.5528 ( 502 PWs) bands (ev):
22.4024 22.4024 25.2682 25.2682 31.1297 31.1297 45.2919 45.2919
47.0063 47.0063 51.4668 51.4668 56.5583 56.5583 58.1957 58.1957
66.0015 66.0015 68.5914 68.5914 72.2169 72.2169 73.4280 73.4280
76.8283 76.8283 82.1497 82.1497 84.8128 84.8128
the Fermi energy is 48.2425 ev
! total energy = -179.87009059 Ry
Harris-Foulkes estimate = -179.87009059 Ry
estimated scf accuracy < 3.3E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 79.38355670 Ry
hartree contribution = 1.09698186 Ry
xc contribution = -102.51125420 Ry
ewald contribution = -157.83932552 Ry
smearing contrib. (-TS) = -0.00004943 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar)
P=-1504.97
-0.02700114 0.00000000 0.00000000 -3972.00 0.00 0.00
0.00000000 -0.02700114 0.00000000 0.00 -3972.00 0.00
0.00000000 0.00000000 0.02331060 0.00 0.00 3429.11
number of scf cycles = 10
number of bfgs steps = 8
enthalpy old = -179.4233882564 Ry
enthalpy new = -179.5501846961 Ry
CASE: enthalpy_new < enthalpy_old
uphill step: resetting bfgs history
new trust radius = 0.3040181881 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 86.21408 a.u.^3 ( 12.77561 Ang^3 )
CELL_PARAMETERS (alat)
0.776108374 0.000000000 0.000000000
-0.388054187 0.672129568 0.000000000
0.000000000 0.000000000 0.941106458
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
Writing output data file ba.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
...........................................
k( 117) = ( 0.3681371 0.7439042 0.1328224), wk = 0.0153061
k( 118) = ( 0.3681371 0.7439042 0.2656448), wk = 0.0153061
k( 119) = ( 0.3681371 0.7439042 0.3984671), wk = 0.0153061
k( 120) = ( 0.3681371 0.7439042 -0.5312895), wk = 0.0076531
negative rho (up, down): 0.371E-04 0.000E+00
extrapolated charge 18.16884, renormalised to 20.00000
total cpu time spent up to now is 494.17 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.1
total cpu time spent up to now is 508.36 secs
total energy = -180.41109586 Ry
Harris-Foulkes estimate = -177.72216011 Ry
estimated scf accuracy < 0.01754800 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.77E-05, avg # of iterations = 1.7
total cpu time spent up to now is 512.61 secs
total energy = -180.41335267 Ry
Harris-Foulkes estimate = -180.41536174 Ry
estimated scf accuracy < 0.00337610 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-05, avg # of iterations = 1.5
total cpu time spent up to now is 516.65 secs
total energy = -180.41399060 Ry
Harris-Foulkes estimate = -180.41402125 Ry
estimated scf accuracy < 0.00009018 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.51E-07, avg # of iterations = 2.0
total cpu time spent up to now is 521.12 secs
total energy = -180.41399339 Ry
Harris-Foulkes estimate = -180.41399784 Ry
estimated scf accuracy < 0.00000757 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.78E-08, avg # of iterations = 1.4
total cpu time spent up to now is 525.10 secs
total energy = -180.41399488 Ry
Harris-Foulkes estimate = -180.41399492 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.72E-10, avg # of iterations = 2.0
total cpu time spent up to now is 529.88 secs
total energy = -180.41399490 Ry
Harris-Foulkes estimate = -180.41399490 Ry
estimated scf accuracy < 2.9E-09 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-11, avg # of iterations = 1.7
total cpu time spent up to now is 534.13 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
10.5903 27.8923 35.3558 41.0175 41.0175 41.9370 45.6343 47.7989
49.2716 49.2716 51.5264 51.5264 59.3229 59.3229 59.9404 61.6118
61.6118 65.5152 65.5152 68.8216 71.1947 78.5151 78.7591 78.9498
86.3196 89.9888 89.9888 96.1866 96.1866 102.2057
..............................
k = 0.3681 0.7439-0.5313 ( 502 PWs) bands (ev):
26.3154 26.3154 28.7150 28.7150 33.9755 33.9755 47.7289 47.7289
50.8330 50.8330 56.6835 56.6835 57.3178 57.3178 63.1801 63.1801
71.2200 71.2200 73.4262 73.4262 77.5386 77.5386 79.2452 79.2452
83.6995 83.6995 87.3000 87.3000 90.4433 90.4433
the Fermi energy is 52.0804 ev
! total energy = -180.41399490 Ry
Harris-Foulkes estimate = -180.41399490 Ry
estimated scf accuracy < 3.5E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 85.13306007 Ry
hartree contribution = 0.86893274 Ry
xc contribution = -103.08656155 Ry
ewald contribution = -163.32944264 Ry
smearing contrib. (-TS) = 0.00001649 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar)
P=-3012.21
-0.04937157 0.00000000 0.00000000 -7262.81 0.00 0.00
0.00000000 -0.04937157 0.00000000 0.00 -7262.81 0.00
0.00000000 0.00000000 0.03731345 0.00 0.00 5489.00
number of scf cycles = 11
number of bfgs steps = 9
enthalpy old = -179.5501846961 Ry
enthalpy new = -180.1209591443 Ry
CASE: enthalpy_new < enthalpy_old
uphill step: resetting bfgs history
new trust radius = 0.8000000000 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 66.74329 a.u.^3 ( 9.89033 Ang^3 )
CELL_PARAMETERS (alat)
0.649713235 0.000000000 0.000000000
-0.324856618 0.562668167 0.000000000
0.000000000 0.000000000 1.039607586
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
total cpu time spent up to now is 811.37 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.96E-11, avg # of iterations = 1.0
total cpu time spent up to now is 820.50 secs
total energy = -182.69139351 Ry
Harris-Foulkes estimate = -182.69460970 Ry
estimated scf accuracy < 5.9E-09 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.95E-11, avg # of iterations = 1.9
total cpu time spent up to now is 824.85 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
23.4963 39.4336 43.7097 45.9873 48.6939 51.3430 65.1151 65.1151
67.0404 67.0404 68.4878 73.6955 73.6955 78.2896 78.2896 83.2015
89.6283 93.6845 93.6845 93.8006 99.7041 99.7041 101.1742 106.0619
112.6475 115.9326 115.9326 116.3172 117.0027 117.0027
k = 0.0000 0.0000 0.1239 ( 512 PWs) bands (ev):
23.7977 37.2687 44.8125 46.0793 50.4720 50.8940 63.0540 63.0540
69.8561 69.9333 69.9333 71.4542 71.4542 79.7251 79.7251 80.3838
91.6977 94.0275 94.0275 94.1655 97.8107 100.5397 100.5397 105.4469
110.9371 113.2449 113.2449 116.4487 116.4487 118.1884
k = 0.0000 0.0000 0.2478 ( 518 PWs) bands (ev):
24.7111 34.0545 43.8572 48.2378 50.2151 54.5756 61.4208 61.4208
67.8267 67.8267 73.0383 73.8788 73.8788 76.1091 81.1220 81.1220
91.4583 93.0049 95.1313 95.1313 95.2642 102.6679 102.6679 103.9915
109.1273 109.3394 109.3394 114.9246 114.9246 118.8463
k = 0.0000 0.0000 0.3717 ( 512 PWs) bands (ev):
26.2453 31.0185 43.8481 46.3102 54.0538 57.5400 61.1212 61.1212
64.5499 64.5499 73.3925 75.7103 77.4652 77.4652 81.2478 81.2478
86.4491 90.8075 97.0380 97.1770 97.1770 101.8808 103.4527 103.4527
107.4355 107.4355 110.2260 112.6760 112.6760 116.3608
k = 0.0000 0.0000-0.4956 ( 494 PWs) bands (ev):
28.3739 28.3739 44.7219 44.7219 57.2057 57.2057 62.2095 62.2095
62.2095 62.2095 74.3717 74.3717 80.0209 80.0209 80.0209 80.0209
87.1787 87.1787 99.3561 99.3561 100.2141 100.2141 100.2141 100.2141
109.9333 109.9333 109.9333 109.9333 113.1539 113.1539
k = 0.0000 0.1331 0.0000 ( 523 PWs) bands (ev):
23.8506 40.0094 43.5544 46.9816 49.2087 52.2230 61.4494 65.2719
65.3076 65.6799 73.0071 75.2001 75.3097 76.7139 78.6339 82.3658
90.8658 91.0594 91.9197 93.3569 100.2084 100.9119 102.4395 105.6537
111.8788 113.4201 114.8129 116.3399 116.9433 120.3065
k = 0.0000 0.1331 0.1239 ( 516 PWs) bands (ev):
24.1506 37.6736 45.7343 46.0518 51.3182 51.4522 60.8957 62.9696
66.5767 68.1061 72.0646 73.6487 74.3804 78.4670 79.8607 81.3074
91.4704 91.4895 92.9815 93.7268 98.7293 101.3482 101.7604 105.0274
109.1807 111.7694 113.8038 117.3215 117.9796 118.9554
k = 0.0000 0.1331 0.2478 ( 512 PWs) bands (ev):
25.0598 34.4045 44.7859 48.7129 50.5139 55.0468 60.2030 61.4987
66.1471 67.4976 71.9588 74.3350 76.1404 77.4405 80.8166 81.3694
91.0406 93.2180 93.2554 94.6667 94.8753 102.9279 103.9582 104.0553
105.7103 108.1888 112.1429 115.6760 115.9359 119.7202
k = 0.0000 0.1331 0.3717 ( 509 PWs) bands (ev):
26.5881 31.3553 44.7710 47.1043 54.0015 57.9347 60.2433 61.3165
62.9095 64.7154 74.1188 76.6582 77.1322 78.2525 80.6375 81.2381
86.6882 90.7155 96.0142 96.2465 96.7344 101.1124 102.7883 103.8242
107.1444 107.3338 111.7129 113.4496 113.4712 116.9017
one-electron contribution = 109.52336565 Ry
hartree contribution = 1.49054124 Ry
xc contribution = -106.63457238 Ry
ewald contribution = -187.07078104 Ry
smearing contrib. (-TS) = 0.00005302 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
499.71
0.00339645 0.00000000 0.00000000 499.64 0.00 0.00
0.00000000 0.00339645 0.00000000 0.00 499.64 0.00
0.00000000 0.00000000 0.00339797 0.00 0.00 499.86
number of scf cycles = 20
number of bfgs steps = 16
enthalpy old = -182.4912648694 Ry
enthalpy new = -182.4912650661 Ry
CASE: enthalpy_new < enthalpy_old
small trust_radius: resetting bfgs history
new trust radius = 0.0001000000 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 58.87678 a.u.^3 ( 8.72464 Ang^3 )
CELL_PARAMETERS (alat)
0.619452010 0.000000000 0.000000000
-0.309726005 0.536461177 0.000000000
0.000000000 0.000000000 1.008867201
ATOMIC_POSITIONS (crystal)
Ba 0.333333333 0.666666667 0.250000000
Ba 0.666666667 0.333333333 0.750000000
Writing output data file ba.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0012755
k( 2) = ( 0.0000000 0.0000000 0.1239013), wk = 0.0025510
.....................................
k( 117) = ( 0.4612372 0.9320339 0.1239013), wk = 0.0153061
k( 118) = ( 0.4612372 0.9320339 0.2478027), wk = 0.0153061
k( 119) = ( 0.4612372 0.9320339 0.3717040), wk = 0.0153061
k( 120) = ( 0.4612372 0.9320339 -0.4956054), wk = 0.0076531
extrapolated charge 19.99897, renormalised to 20.00000
total cpu time spent up to now is 827.45 secs
per-process dynamical memory: 6.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.89E-12, avg # of iterations = 1.0
total cpu time spent up to now is 836.43 secs
total energy = -182.69138316 Ry
Harris-Foulkes estimate = -182.68968251 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.87E-12, avg # of iterations = 1.0
total cpu time spent up to now is 840.31 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 525 PWs) bands (ev):
.........................................
40.0361 40.6009 45.7044 50.9501 51.3244 53.3623 56.0773 56.5506
57.0623 69.6559 71.6533 74.0268 80.5679 82.3544 84.5167 88.1500
89.2424 90.9851 92.7797 95.8605 96.7467 105.1969 107.0584 109.6477
111.0721 112.3064 117.1311 119.1127 119.3667 121.4474
k = 0.4612 0.9320 0.2478 ( 505 PWs) bands (ev):
41.0802 41.8570 46.6542 49.6272 49.6791 52.8809 57.4647 57.7725
58.9601 68.1598 68.6875 70.8414 80.1197 83.5757 84.1667 88.7632
89.7937 90.5846 96.2445 96.4011 100.7054 104.3154 106.5183 106.8621
110.6925 112.2676 115.4366 117.0866 118.0894 119.1179
k = 0.4612 0.9320 0.3717 ( 505 PWs) bands (ev):
42.6127 43.6312 46.4707 48.0678 49.6040 52.1490 58.4717 58.7590
61.1252 65.9776 66.6406 68.0643 80.4250 83.7784 85.4584 87.1725
89.4676 89.8571 98.2898 100.1461 103.6412 103.9378 106.3023 107.3237
108.9653 111.7138 111.8787 114.3479 117.7829 119.0810
k = 0.4612 0.9320-0.4956 ( 502 PWs) bands (ev):
44.2159 44.2159 46.3159 46.3159 50.9667 50.9667 58.9664 58.9664
63.4773 63.4773 66.5095 66.5095 82.0172 82.0172 87.1525 87.1525
88.5421 88.5421 100.3385 100.3385 105.1346 105.1346 106.0591 106.0591
109.5068 109.5068 114.0161 114.0161 116.7857 116.7857
the Fermi energy is 69.2055 ev
! total energy = -182.69138316 Ry
Harris-Foulkes estimate = -182.69138316 Ry
estimated scf accuracy < 1.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 109.52706926 Ry
hartree contribution = 1.49068490 Ry
xc contribution = -106.63519409 Ry
ewald contribution = -187.07399600 Ry
smearing contrib. (-TS) = 0.00005277 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
504.36
0.00343665 0.00000000 0.00000000 505.55 0.00 0.00
0.00000000 0.00343665 0.00000000 0.00 505.55 0.00
0.00000000 0.00000000 0.00341231 0.00 0.00 501.97
number of scf cycles = 21
number of bfgs steps = 17
enthalpy old = -182.4912650661 Ry
enthalpy new = -182.4912650178 Ry
CASE: enthalpy_new > enthalpy_old
new trust radius = 0.0000499654 bohr
trust_radius < trust_radius_min
resetting bfgs history
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from bfgs : error # 1
bfgs history already reset at previous step
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
rank 0 in job 1 linux-solid_50241 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
2010/3/3 Lorenzo Paulatto <paulatto at sissa.it>
> On Wed, 03 Mar 2010 15:15:01 +0100, Wei Zhou <zdw2000 at gmail.com> wrote:
> >> from scale_h : error # 1
>
> The output with cell_factor=3.0, please, I know what's of *this* error :-)
>
>
> >
> >> MAKE.SYS, I use the intel_mpi3.2.1.009,IFORT9.0, and I calculate the Ba
> >> structure at lower pressure ,it seem works well
>
> Well, if some mathematical libraries are unstable the instability is more
> likely to pop out in extreme cases. ifort is an old and buggy compiler, if
> you have the possibility to update it I would suggest you to do so.
>
> > BLAS_LIBS = ../flib/blas.a
> > LAPACK_LIBS = ../flib/lapack.a
>
> Internal blas and lapack libraries are robust but very slow if you want
> better performances, you should try to get some optimized libraries; see:
> <
> http://www.quantum-espresso.org/user_guide/node10.html#SECTION00033110000000000000
> >
>
> --
> Lorenzo Paulatto
>
> *** Note: my affiliation has changed! please send future
> correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> ***
>
> post-doc @ IMPMC/UPMC - Université Paris 6
> phone: +33 (0)1 44 27 74 89
> www: http://www-int.impmc.upmc.fr/~paulatto/
>
> previously:
> phd student @ SISSA & DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www: http://people.sissa.it/~paulatto/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
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>
--
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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