[Pw_forum] Order of Total Energy in SCF calculations
Manu Hegde
mhegde at uwaterloo.ca
Sat Dec 21 01:35:43 CET 2013
Hello,
Here is my new input file and output file. Now I am getting some reasonable
values of total energy!. Hope my things are working better!
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/owner/' ,
pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,
prefix = 'newco' ,
/
&SYSTEM
ibrav = -12,
A = 12.208 ,
B = 3.031 ,
C = 5.751 ,
cosAB = 0 ,
cosAC = -0.23 ,
cosBC = 0 ,
nat = 20,
ntyp = 2,
ecutwfc = 70 ,
ecutrho = 800 ,
nosym = .true. ,
nbnd = 50,
tot_charge = 0.000000,
occupations = 'smearing' ,
degauss = 0.001 ,
smearing = 'gaussian' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
electron_maxstep = 200,
conv_thr = 1.D-10 ,
startingpot = 'file' ,
startingwfc = 'atomic' ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.4 ,
mixing_ndim = 10,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
Ga 69.72300 Ga.pbe-mt_fhi.UPF
O 15.99400 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS crystal
Ga 0.909000000 1.000000000 0.205000000 1 1 1
Ga 0.841000000 0.500000000 0.685000000 1 1 1
Ga 0.659000000 1.000000000 0.315000000 1 1 1
Ga 0.591000000 0.500000000 0.795000000 1 1 1
Ga 0.409000000 0.500000000 0.205000000 1 1 1
Ga 0.341000000 1.000000000 0.685000000 1 1 1
Ga 0.159000000 0.500000000 0.315000000 1 1 1
Ga 0.091000000 1.000000000 0.795000000 1 1 1
O 0.996000000 0.500000000 0.253000000 1 1 1
O 0.827000000 1.000000000 0.439000000 1 1 1
O 0.834000000 1.000000000 0.891000000 1 1 1
O 0.673000000 0.500000000 0.561000000 1 1 1
O 0.666000000 0.500000000 0.109000000 1 1 1
O 0.496000000 1.000000000 0.253000000 1 1 1
O 0.504000000 1.000000000 0.747000000 1 1 1
O 0.327000000 0.500000000 0.439000000 1 1 1
O 0.334000000 0.500000000 0.891000000 1 1 1
O 0.166000000 1.000000000 0.109000000 1 1 1
O 0.173000000 1.000000000 0.561000000 1 1 1
O 0.000400000 0.500000000 0.747000000 1 1 1
K_POINTS gamma
Output file is,
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 20Dec2013 at 17:15:27
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.php
Serial version
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...
Reading input from standard input
file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 8397 2957 739 533965 110565 13829
Tot 4199 1479 370
bravais-lattice index = -12
lattice parameter (alat) = 23.0698 a.u.
unit-cell volume = 1397.5532 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 2
number of electrons = 96.00
number of Kohn-Sham states= 50
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 800.0000 Ry
convergence threshold = 1.0E-10
mixing beta = 0.4000
number of iterations used = 10 local-TF mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 23.069777 celldm(2)= 0.248280 celldm(3)= 0.471085
celldm(4)= 0.000000 celldm(5)= -0.230000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.248280 0.000000 )
a(3) = ( -0.108349 0.000000 0.458455 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 0.236336 )
b(2) = ( 0.000000 4.027714 -0.000000 )
b(3) = ( 0.000000 0.000000 2.181239 )
PseudoPot. # 1 for Ga read from file:
/host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF
MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
Pseudo is Norm-conserving, Zval = 3.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 529 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 3
PseudoPot. # 2 for O read from file:
/host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ga 3.00 69.72300 Ga( 1.00)
O 6.00 15.99400 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ga tau( 1) = ( 0.8867884 0.2482798 0.0939833
)
2 Ga tau( 2) = ( 0.7667806 0.1241399 0.3140417
)
3 Ga tau( 3) = ( 0.6248699 0.2482798 0.1444133
)
4 Ga tau( 4) = ( 0.5048622 0.1241399 0.3644718
)
5 Ga tau( 5) = ( 0.3867884 0.1241399 0.0939833
)
6 Ga tau( 6) = ( 0.2667806 0.2482798 0.3140417
)
7 Ga tau( 7) = ( 0.1248699 0.1241399 0.1444133
)
8 Ga tau( 8) = ( 0.0048622 0.2482798 0.3644718
)
9 O tau( 9) = ( 0.9685876 0.1241399 0.1159891
)
10 O tau( 10) = ( 0.7794346 0.2482798 0.2012618
)
11 O tau( 11) = ( 0.7374606 0.2482798 0.4084835
)
12 O tau( 12) = ( 0.6122160 0.1241399 0.2571933
)
13 O tau( 13) = ( 0.6541899 0.1241399 0.0499716
)
14 O tau( 14) = ( 0.4685876 0.2482798 0.1159891
)
15 O tau( 15) = ( 0.4230630 0.2482798 0.3424659
)
16 O tau( 16) = ( 0.2794346 0.1241399 0.2012618
)
17 O tau( 17) = ( 0.2374606 0.1241399 0.4084835
)
18 O tau( 18) = ( 0.1541899 0.2482798 0.0499716
)
19 O tau( 19) = ( 0.1122160 0.2482798 0.2571933
)
20 O tau( 20) = ( -0.0805370 0.1241399 0.3424659
)
number of k points= 1 gaussian smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 266983 G-vectors FFT dimensions: ( 216, 54, 100)
Smooth grid: 55283 G-vectors FFT dimensions: ( 125, 32, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 5.28 Mb ( 6915, 50)
NL pseudopotentials 22.79 Mb ( 6915, 216)
Each V/rho on FFT grid 17.80 Mb (1166400)
Each G-vector array 2.04 Mb ( 266983)
G-vector shells 1.05 Mb ( 137386)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 10.55 Mb ( 6915, 200)
Each subspace H/S matrix 0.31 Mb ( 200, 200)
Each <psi_i|beta_j> matrix 0.08 Mb ( 216, 50)
Arrays for rho mixing 177.98 Mb (1166400, 10)
Cannot read rho : file not found
Initial potential from superposition of free atoms
starting charge 95.98239, renormalised to 96.00000
Starting wfc are 176 atomic wfcs
total cpu time spent up to now is 70.2 secs
per-process dynamical memory: 198.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-05, avg # of iterations = 8.0
total cpu time spent up to now is 90.8 secs
total energy = -534.49990206 Ry
Harris-Foulkes estimate = -536.33960883 Ry
estimated scf accuracy < 6.27473852 Ry
iteration # 2 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.54E-03, avg # of iterations = 1.0
total cpu time spent up to now is 104.7 secs
total energy = -534.14854449 Ry
Harris-Foulkes estimate = -534.82670903 Ry
estimated scf accuracy < 1.70800264 Ry
iteration # 3 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.78E-03, avg # of iterations = 3.0
total cpu time spent up to now is 119.9 secs
total energy = -534.49712345 Ry
Harris-Foulkes estimate = -534.50201447 Ry
estimated scf accuracy < 0.11574663 Ry
iteration # 4 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.21E-04, avg # of iterations = 6.0
total cpu time spent up to now is 135.5 secs
total energy = -534.53424842 Ry
Harris-Foulkes estimate = -534.52913790 Ry
estimated scf accuracy < 0.02645387 Ry
iteration # 5 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.76E-05, avg # of iterations = 3.0
total cpu time spent up to now is 149.6 secs
total energy = -534.53396845 Ry
Harris-Foulkes estimate = -534.53509572 Ry
estimated scf accuracy < 0.00699713 Ry
iteration # 6 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.29E-06, avg # of iterations = 5.0
total cpu time spent up to now is 167.0 secs
total energy = -534.53630499 Ry
Harris-Foulkes estimate = -534.53694437 Ry
estimated scf accuracy < 0.00257164 Ry
iteration # 7 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.68E-06, avg # of iterations = 2.0
total cpu time spent up to now is 181.6 secs
total energy = -534.53640749 Ry
Harris-Foulkes estimate = -534.53651259 Ry
estimated scf accuracy < 0.00042259 Ry
iteration # 8 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.40E-07, avg # of iterations = 3.0
total cpu time spent up to now is 198.7 secs
total energy = -534.53654320 Ry
Harris-Foulkes estimate = -534.53656413 Ry
estimated scf accuracy < 0.00015569 Ry
iteration # 9 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.62E-07, avg # of iterations = 2.0
total cpu time spent up to now is 213.9 secs
total energy = -534.53655531 Ry
Harris-Foulkes estimate = -534.53655779 Ry
estimated scf accuracy < 0.00004015 Ry
iteration # 10 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.18E-08, avg # of iterations = 3.0
total cpu time spent up to now is 229.1 secs
total energy = -534.53656030 Ry
Harris-Foulkes estimate = -534.53655952 Ry
estimated scf accuracy < 0.00001376 Ry
iteration # 11 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.43E-08, avg # of iterations = 3.0
total cpu time spent up to now is 245.4 secs
total energy = -534.53656215 Ry
Harris-Foulkes estimate = -534.53656336 Ry
estimated scf accuracy < 0.00000708 Ry
iteration # 12 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.38E-09, avg # of iterations = 3.0
total cpu time spent up to now is 261.5 secs
total energy = -534.53656337 Ry
Harris-Foulkes estimate = -534.53656355 Ry
estimated scf accuracy < 0.00000158 Ry
iteration # 13 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 3.0
total cpu time spent up to now is 277.8 secs
total energy = -534.53656394 Ry
Harris-Foulkes estimate = -534.53656379 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 14 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.16E-10, avg # of iterations = 2.0
total cpu time spent up to now is 293.4 secs
total energy = -534.53656401 Ry
Harris-Foulkes estimate = -534.53656399 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 15 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.75E-10, avg # of iterations = 3.0
total cpu time spent up to now is 309.1 secs
total energy = -534.53656403 Ry
Harris-Foulkes estimate = -534.53656403 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 16 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.95E-11, avg # of iterations = 3.0
total cpu time spent up to now is 325.0 secs
total energy = -534.53656402 Ry
Harris-Foulkes estimate = -534.53656404 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 17 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.69E-11, avg # of iterations = 3.0
total cpu time spent up to now is 342.7 secs
total energy = -534.53656404 Ry
Harris-Foulkes estimate = -534.53656403 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 18 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.09E-11, avg # of iterations = 2.0
total cpu time spent up to now is 359.2 secs
total energy = -534.53656403 Ry
Harris-Foulkes estimate = -534.53656404 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 19 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.86E-12, avg # of iterations = 4.0
total cpu time spent up to now is 377.7 secs
total energy = -534.53656403 Ry
Harris-Foulkes estimate = -534.53656403 Ry
estimated scf accuracy < 2.3E-09 Ry
iteration # 20 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.86E-12, avg # of iterations = 1.0
total cpu time spent up to now is 392.6 secs
total energy = -534.53656404 Ry
Harris-Foulkes estimate = -534.53656403 Ry
estimated scf accuracy < 9.2E-10 Ry
iteration # 21 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.59E-13, avg # of iterations = 3.0
total cpu time spent up to now is 409.2 secs
total energy = -534.53656404 Ry
Harris-Foulkes estimate = -534.53656404 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 22 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.38E-13, avg # of iterations = 3.0
total cpu time spent up to now is 422.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6915 PWs) bands (ev):
-12.9293 -12.4492 -12.3038 -11.1989 -11.1802 -11.1400 -10.9413 -10.7135
-10.5850 -10.5059 -10.3184 -10.0230 -1.3338 -1.3003 -0.5498 -0.2650
0.8346 0.9454 1.4731 1.7305 2.3159 2.8868 3.1696 3.3669
3.3983 3.4902 3.5579 3.6814 3.7298 3.8642 4.0886 4.1710
4.2753 4.4456 4.5371 4.6652 4.7799 4.9260 5.2477 5.3763
5.4192 5.4899 5.5281 5.5421 5.6766 5.7982 5.9200 6.0814
8.4296 10.5799
the Fermi energy is 7.6616 ev
! total energy = -534.53656404 Ry
Harris-Foulkes estimate = -534.53656404 Ry
estimated scf accuracy < 7.2E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = -113.64745388 Ry
hartree contribution = 122.28490368 Ry
xc contribution = -99.37417446 Ry
ewald contribution = -324.95233001 Ry
one-center paw contrib. = -118.84750937 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 22 iterations
Writing output data file newco.save
init_run : 69.57s CPU 69.84s WALL ( 1 calls)
electrons : 345.90s CPU 352.48s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.34s CPU 5.36s WALL ( 1 calls)
potinit : 23.81s CPU 23.88s WALL ( 1 calls)
Called by electrons:
c_bands : 93.63s CPU 94.38s WALL ( 22 calls)
sum_band : 86.26s CPU 88.39s WALL ( 22 calls)
v_of_rho : 39.04s CPU 40.22s WALL ( 23 calls)
newd : 76.77s CPU 78.55s WALL ( 23 calls)
mix_rho : 28.03s CPU 28.11s WALL ( 22 calls)
Called by c_bands:
init_us_2 : 0.96s CPU 0.98s WALL ( 45 calls)
regterg : 90.76s CPU 91.50s WALL ( 22 calls)
Called by *egterg:
h_psi : 60.45s CPU 60.61s WALL ( 92 calls)
s_psi : 7.19s CPU 7.20s WALL ( 92 calls)
g_psi : 0.27s CPU 0.27s WALL ( 69 calls)
rdiaghg : 0.91s CPU 0.91s WALL ( 91 calls)
Called by h_psi:
add_vuspsi : 16.12s CPU 16.14s WALL ( 92 calls)
General routines
calbec : 22.89s CPU 22.96s WALL ( 114 calls)
fft : 22.16s CPU 22.20s WALL ( 364 calls)
ffts : 5.06s CPU 5.09s WALL ( 558 calls)
fftw : 21.70s CPU 21.77s WALL ( 3848 calls)
interpolate : 3.54s CPU 3.74s WALL ( 45 calls)
davcio : 0.01s CPU 0.12s WALL ( 22 calls)
PAW routines
PAW_pot : 24.96s CPU 24.98s WALL ( 23 calls)
PAW_ddot : 14.89s CPU 14.90s WALL ( 947 calls)
PWSCF : 6m55.87s CPU 7m 2.83s WALL
This run was terminated on: 17:22:30 20Dec2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Thanks,
Manu
On Fri, Dec 20, 2013 at 4:33 PM, Giovanni Pizzi <giovanni.pizzi at epfl.ch>wrote:
> Dear Manu Hedge,
> I don't know what you mean by "perfect", anyway it seems to be that you
> still have almost overlapping atoms…
> Best,
> Giovanni
>
>
> On 20 Dec 2013, at 22:07, Manu Hegde wrote:
>
> Thanks for your kind reply. Yeah I repeated this time by double checking
> my crystal coordinates with both VESTA and XRYSDYNE. It is perfect.
> Lorenzo, you are right I think. I will double check my pseudopotentials
> now. Then I will run the calcuations. Here is my new input data and
> outfile, still SCF energies are out of order!
>
> &CONTROL
> calculation = 'scf' ,
> outdir = '/home/owner/' ,
> pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,
> prefix = 'ga2o3' ,
> /
> &SYSTEM
> ibrav = -12,
> A = 12.34 ,
> B = 3.08 ,
> C = 5.87 ,
> cosAB = 0 ,
> cosAC = -0.24 ,
> cosBC = 0 ,
> nat = 10,
> ntyp = 2,
> ecutwfc = 70 ,
> ecutrho = 840 ,
> nosym = .false. ,
> nbnd = 50,
> tot_charge = 0.000000,
> occupations = 'smearing' ,
> degauss = 0.001 ,
> exxdiv_treatment = 'gygi-baldereschi' ,
> /
> &ELECTRONS
> electron_maxstep = 200,
> conv_thr = 5.D-14 ,
> startingpot = 'file' ,
> startingwfc = 'atomic' ,
> mixing_mode = 'local-TF' ,
> mixing_beta = 0.4 ,
> mixing_ndim = 10,
> diagonalization = 'david' ,
> /
> ATOMIC_SPECIES
> Ga 69.72300 Ga.pbe-mt_fhi.UPF
> O 15.99900 O.pbe-kjpaw.UPF
> ATOMIC_POSITIONS crystal
> Ga 0.091000000 0.000000000 0.794000000 1 0 1
> Ga 0.090000000 0.000000000 0.795000000 1 0 1
> Ga 0.342000000 0.000000000 0.686000000 1 0 1
> Ga 0.341000000 0.000000000 0.686000000 1 0 1
> O 0.163000000 0.000000000 0.109000000 1 0 1
> O 0.167000000 0.000000000 0.101000000 1 0 1
> O 0.495000000 0.000000000 0.257000000 1 0 1
> O 0.496000000 0.000000000 0.255000000 1 0 1
> O 0.826000000 0.000000000 0.436000000 1 0 1
> O 0.828000000 0.000000000 0.436000000 1 0 1
> K_POINTS gamma
>
>
> Output file is
>
>
>
> Program PWSCF v.5.0.2 (svn rev. 9392) starts on 20Dec2013 at 10:49:16
>
> 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.php
>
> Serial version
>
> 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...
> Reading input from standard input
> file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized
>
> gamma-point specific algorithms are used
>
> G-vector sticks info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth PW
> Sum 9059 3023 749 600859 115693 14483
> Tot 4530 1512 375
>
>
>
> bravais-lattice index = -12
> lattice parameter (alat) = 23.3192 a.u.
> unit-cell volume = 1461.5653 (a.u.)^3
> number of atoms/cell = 10
> number of atomic types = 2
> number of electrons = 48.00
> number of Kohn-Sham states= 50
> kinetic-energy cutoff = 70.0000 Ry
> charge density cutoff = 840.0000 Ry
> convergence threshold = 5.0E-14
> mixing beta = 0.4000
> number of iterations used = 10 local-TF mixing
> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
> EXX-fraction = 0.00
>
> celldm(1)= 23.319220 celldm(2)= 0.249595 celldm(3)= 0.475689
> celldm(4)= 0.000000 celldm(5)= -0.240000 celldm(6)= 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( 1.000000 0.000000 0.000000 )
> a(2) = ( 0.000000 0.249595 0.000000 )
> a(3) = ( -0.114165 0.000000 0.461786 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 1.000000 -0.000000 0.247226 )
> b(2) = ( 0.000000 4.006494 -0.000000 )
> b(3) = ( 0.000000 0.000000 2.165506 )
>
>
> PseudoPot. # 1 for Ga read from file:
> /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF
> MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
> Pseudo is Norm-conserving, Zval = 3.0
> Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
> Using radial grid of 529 points, 3 beta functions with:
> l(1) = 1
> l(2) = 2
> l(3) = 3
>
> PseudoPot. # 2 for O read from file:
> /host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF
> MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
> Pseudo is Projector augmented-wave + core cor, Zval = 6.0
> Generated using "atomic" code by A. Dal Corso (espresso distribution)
> Shape of augmentation charge: BESSEL
> Using radial grid of 1095 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 0 coefficients
>
>
> atomic species valence mass pseudopotential
> Ga 3.00 69.72300 Ga( 1.00)
> O 6.00 15.99900 O( 1.00)
>
> 2 Sym. Ops. (no inversion) found
>
>
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 Ga tau( 1) = ( 0.0003527 0.0000000
> 0.3666579 )
> 2 Ga tau( 2) = ( -0.0007614 0.0000000
> 0.3671197 )
> 3 Ga tau( 3) = ( 0.2636826 0.0000000
> 0.3167851 )
> 4 Ga tau( 4) = ( 0.2626826 0.0000000
> 0.3167851 )
> 5 O tau( 5) = ( 0.1505560 0.0000000
> 0.0503347 )
> 6 O tau( 6) = ( 0.1554693 0.0000000
> 0.0466404 )
> 7 O tau( 7) = ( 0.4656595 0.0000000
> 0.1186790 )
> 8 O tau( 8) = ( 0.4668878 0.0000000
> 0.1177554 )
> 9 O tau( 9) = ( 0.7762239 0.0000000
> 0.2013386 )
> 10 O tau( 10) = ( 0.7782239 0.0000000
> 0.2013386 )
>
> number of k points= 1 gaussian smearing, width (Ry)= 0.0010
> cart. coord. in units 2pi/alat
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
>
> Dense grid: 300430 G-vectors FFT dimensions: ( 216, 54, 108)
>
> Smooth grid: 57847 G-vectors FFT dimensions: ( 125, 32, 60)
>
> Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 5.53 Mb ( 7242, 50)
> NL pseudopotentials 11.93 Mb ( 7242, 108)
> Each V/rho on FFT grid 19.22 Mb (1259712)
> Each G-vector array 2.29 Mb ( 300430)
> G-vector shells 1.18 Mb ( 154426)
> Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 11.05 Mb ( 7242, 200)
> Each subspace H/S matrix 0.31 Mb ( 200, 200)
> Each <psi_i|beta_j> matrix 0.04 Mb ( 108, 50)
> Arrays for rho mixing 192.22 Mb (1259712, 10)
>
> The initial density is read from file :
> /home/owner/ga2o3.save/charge-density.dat
>
>
> negative rho (up, down): 0.792E-04 0.000E+00
> Starting wfc are 88 atomic wfcs
>
> total cpu time spent up to now is 49.4 secs
>
> per-process dynamical memory: 185.0 Mb
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.00E-05, avg # of iterations = 17.0
>
> negative rho (up, down): 0.598E-05 0.000E+00
>
> total cpu time spent up to now is 75.3 secs
>
> total energy = 4938.29712853 Ry
> Harris-Foulkes estimate = 4938.22313787 Ry
> estimated scf accuracy < 0.41754104 Ry
>
> iteration # 2 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 8.70E-04, avg # of iterations = 1.0
>
> total cpu time spent up to now is 87.3 secs
>
> total energy = 4938.33592276 Ry
> Harris-Foulkes estimate = 4938.29279567 Ry
> estimated scf accuracy < 0.30683623 Ry
>
> iteration # 3 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 6.39E-04, avg # of iterations = 1.0
>
> total cpu time spent up to now is 101.0 secs
>
> total energy = 4938.39891566 Ry
> Harris-Foulkes estimate = 4938.32812563 Ry
> estimated scf accuracy < 0.16581632 Ry
>
> iteration # 4 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 3.45E-04, avg # of iterations = 2.0
>
> total cpu time spent up to now is 113.9 secs
>
> total energy = 4938.39312220 Ry
> Harris-Foulkes estimate = 4938.38608688 Ry
> estimated scf accuracy < 0.02721425 Ry
>
> iteration # 5 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 5.67E-05, avg # of iterations = 4.0
>
> total cpu time spent up to now is 127.2 secs
>
> total energy = 4938.39390580 Ry
> Harris-Foulkes estimate = 4938.39118343 Ry
> estimated scf accuracy < 0.01307994 Ry
>
> iteration # 6 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 2.72E-05, avg # of iterations = 5.0
>
> total cpu time spent up to now is 139.9 secs
>
> total energy = 4938.39616138 Ry
> Harris-Foulkes estimate = 4938.39184943 Ry
> estimated scf accuracy < 0.12816220 Ry
>
> iteration # 7 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 2.72E-05, avg # of iterations = 1.0
>
> total cpu time spent up to now is 152.2 secs
>
> total energy = 4938.39448062 Ry
> Harris-Foulkes estimate = 4938.39337459 Ry
> estimated scf accuracy < 0.01271195 Ry
>
> iteration # 8 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 2.65E-05, avg # of iterations = 1.0
>
> total cpu time spent up to now is 164.5 secs
>
> total energy = 4938.39419361 Ry
> Harris-Foulkes estimate = 4938.39378074 Ry
> estimated scf accuracy < 0.00996928 Ry
>
> iteration # 9 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 2.08E-05, avg # of iterations = 1.0
>
> total cpu time spent up to now is 176.9 secs
>
> total energy = 4938.39418124 Ry
> Harris-Foulkes estimate = 4938.39408487 Ry
> estimated scf accuracy < 0.00287607 Ry
>
> iteration # 10 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 5.99E-06, avg # of iterations = 8.0
>
> total cpu time spent up to now is 189.8 secs
>
> total energy = 4938.39434380 Ry
> Harris-Foulkes estimate = 4938.39404235 Ry
> estimated scf accuracy < 0.01438715 Ry
>
> iteration # 11 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 5.99E-06, avg # of iterations = 1.0
>
> total cpu time spent up to now is 202.2 secs
>
> total energy = 4938.39410947 Ry
> Harris-Foulkes estimate = 4938.39408264 Ry
> estimated scf accuracy < 0.00392466 Ry
>
> iteration # 12 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 5.99E-06, avg # of iterations = 1.0
>
> total cpu time spent up to now is 214.7 secs
>
> total energy = 4938.39412353 Ry
> Harris-Foulkes estimate = 4938.39409606 Ry
> estimated scf accuracy < 0.00220472 Ry
>
> iteration # 13 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 4.59E-06, avg # of iterations = 1.0
>
> total cpu time spent up to now is 227.1 secs
>
> total energy = 4938.39412742 Ry
> Harris-Foulkes estimate = 4938.39411648 Ry
> estimated scf accuracy < 0.00077585 Ry
>
> iteration # 14 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.62E-06, avg # of iterations = 1.0
>
> total cpu time spent up to now is 239.6 secs
>
> total energy = 4938.39412492 Ry
> Harris-Foulkes estimate = 4938.39412295 Ry
> estimated scf accuracy < 0.00007273 Ry
>
> iteration # 15 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.52E-07, avg # of iterations = 1.0
>
> total cpu time spent up to now is 252.0 secs
>
> total energy = 4938.39412350 Ry
> Harris-Foulkes estimate = 4938.39412342 Ry
> estimated scf accuracy < 0.00000313 Ry
>
> iteration # 16 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 6.53E-09, avg # of iterations = 5.0
>
> total cpu time spent up to now is 265.4 secs
>
> total energy = 4938.39412142 Ry
> Harris-Foulkes estimate = 4938.39412142 Ry
> estimated scf accuracy < 0.00000414 Ry
>
> iteration # 17 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 6.53E-09, avg # of iterations = 1.0
>
> total cpu time spent up to now is 277.8 secs
>
> total energy = 4938.39412145 Ry
> Harris-Foulkes estimate = 4938.39412142 Ry
> estimated scf accuracy < 0.00000408 Ry
>
> iteration # 18 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 6.53E-09, avg # of iterations = 1.0
>
> total cpu time spent up to now is 290.2 secs
>
> total energy = 4938.39412145 Ry
> Harris-Foulkes estimate = 4938.39412143 Ry
> estimated scf accuracy < 0.00000078 Ry
>
> iteration # 19 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.62E-09, avg # of iterations = 1.0
>
> total cpu time spent up to now is 302.7 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 0.00000018 Ry
>
> iteration # 20 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 3.76E-10, avg # of iterations = 1.0
>
> total cpu time spent up to now is 315.1 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 0.00000002 Ry
>
> iteration # 21 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 5.12E-11, avg # of iterations = 1.0
>
> total cpu time spent up to now is 327.5 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 3.1E-09 Ry
>
> iteration # 22 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 6.50E-12, avg # of iterations = 3.0
>
> total cpu time spent up to now is 340.0 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 2.0E-09 Ry
>
> iteration # 23 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 4.16E-12, avg # of iterations = 1.0
>
> total cpu time spent up to now is 352.4 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 6.7E-11 Ry
>
> iteration # 24 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.40E-13, avg # of iterations = 4.0
>
> total cpu time spent up to now is 366.1 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 2.8E-11 Ry
>
> iteration # 25 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.00E-13, avg # of iterations = 1.0
>
> total cpu time spent up to now is 378.6 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 1.1E-12 Ry
>
> iteration # 26 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.00E-13, avg # of iterations = 1.0
>
> total cpu time spent up to now is 391.0 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 9.0E-13 Ry
>
> iteration # 27 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.00E-13, avg # of iterations = 1.0
>
> total cpu time spent up to now is 403.5 secs
>
> total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 2.0E-13 Ry
>
> iteration # 28 ecut= 70.00 Ry beta=0.40
> Davidson diagonalization with overlap
> ethr = 1.00E-13, avg # of iterations = 1.0
>
> total cpu time spent up to now is 414.3 secs
>
> End of self-consistent calculation
>
> k = 0.0000 0.0000 0.0000 ( 7242 PWs) bands (ev):
>
> -90.2908 -90.0412 -89.8349 -89.8224 -89.6488 -89.4214 -86.0207 -85.9975
> -85.7751 -40.1704 -39.8801 -39.5302 -10.6308 -9.5392 -2.5414 -1.9632
> -1.1054 -0.2253 0.7544 1.2391 1.9599 2.6234 2.7093 2.7309
> 2.7639 3.0767 3.4409 3.4782 4.6520 5.1184 5.8085 6.0575
> 6.1719 6.4130 7.0001 7.5031 8.2702 8.3526 8.5260 8.5755
> 8.7028 8.8727 9.0694 9.3255 9.3593 10.2785 10.3479 10.9827
> 11.0547 11.5075
>
> the Fermi energy is 2.7474 ev
>
> ! total energy = 4938.39412144 Ry
> Harris-Foulkes estimate = 4938.39412144 Ry
> estimated scf accuracy < 4.8E-14 Ry
>
> The total energy is the sum of the following terms:
>
> one-electron contribution = -416.33496719 Ry
> hartree contribution = 170.32220332 Ry
> xc contribution = -53.05139715 Ry
> ewald contribution = 5293.56350757 Ry
> one-center paw contrib. = -56.10496582 Ry
> smearing contrib. (-TS) = -0.00025929 Ry
>
> convergence has been achieved in 28 iterations
>
> Writing output data file ga2o3.save
>
> init_run : 48.14s CPU 48.76s WALL ( 1 calls)
> electrons : 355.54s CPU 364.84s WALL ( 1 calls)
>
> Called by init_run:
> wfcinit : 2.04s CPU 2.12s WALL ( 1 calls)
> potinit : 2.63s CPU 2.95s WALL ( 1 calls)
>
> Called by electrons:
> c_bands : 78.83s CPU 79.80s WALL ( 28 calls)
> sum_band : 90.95s CPU 93.75s WALL ( 28 calls)
> v_of_rho : 53.06s CPU 54.56s WALL ( 29 calls)
> newd : 78.22s CPU 80.58s WALL ( 29 calls)
> mix_rho : 39.71s CPU 39.85s WALL ( 28 calls)
>
> Called by c_bands:
> init_us_2 : 0.96s CPU 0.98s WALL ( 57 calls)
> regterg : 76.77s CPU 77.74s WALL ( 28 calls)
>
> Called by *egterg:
> h_psi : 47.51s CPU 47.74s WALL ( 97 calls)
> s_psi : 3.90s CPU 3.92s WALL ( 97 calls)
> g_psi : 0.27s CPU 0.27s WALL ( 68 calls)
> rdiaghg : 0.85s CPU 0.88s WALL ( 96 calls)
>
> Called by h_psi:
> add_vuspsi : 8.73s CPU 8.76s WALL ( 97 calls)
>
> General routines
> calbec : 13.45s CPU 13.51s WALL ( 125 calls)
> fft : 30.15s CPU 30.24s WALL ( 459 calls)
> ffts : 13.17s CPU 13.21s WALL ( 1438 calls)
> fftw : 23.57s CPU 23.68s WALL ( 4118 calls)
> interpolate : 4.85s CPU 5.08s WALL ( 57 calls)
> davcio : 0.02s CPU 0.66s WALL ( 28 calls)
>
>
> PAW routines
> PAW_pot : 15.48s CPU 15.52s WALL ( 29 calls)
> PAW_ddot : 9.30s CPU 9.32s WALL ( 1343 calls)
> PAW_symme : 0.00s CPU 0.00s WALL ( 56 calls)
>
> PWSCF : 6m44.07s CPU 6m54.45s WALL
>
>
> This run was terminated on: 10:56:10 20Dec2013
>
>
> =------------------------------------------------------------------------------=
> JOB DONE.
>
> =------------------------------------------------------------------------------=
>
> Regards,
> Manu
>
>
> On Fri, Dec 20, 2013 at 7:28 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it
> > wrote:
>
>> Your input data is still wrong. What is the distance
>> between atoms 1 and 2 in your list? (hint: 0.015 A)
>>
>> P.
>> --
>> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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