[Pw_forum] Order of Total Energy in SCF calculations
Giovanni Pizzi
giovanni.pizzi at epfl.ch
Fri Dec 20 22:33:47 CET 2013
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<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<mailto: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<tel:%2B39-0432-558216>, fax +39-0432-558222<tel:%2B39-0432-558222>
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