[Pw_forum] scf convergence for 1-d insulator
Paolo Giannozzi
paolo.giannozzi at uniud.it
Thu Apr 10 23:12:16 CEST 2014
Quick test with a small gaussian broadening and 40 bands.
I also used Gamma (faster and less memory used) and 50 Ry
cutoff (100 is a lot), mixing_mode='plain' ('local-TF' takes
a lot of time in an exxagerately large cell like yours). It
converges in a few minutes on a laptop.
P.
On Thu, 2014-04-10 at 11:33 -0400, Ankit wrote:
> Hello all,
>
> I am trying to do scf calculations on 1-D polymer chain, but my scf
> calculations are converging. I have tried varying the mixing_beta and
> mixing_mode as suggested on many of the pw forum. I am wondering if
> someone have any insight on what I am doing wrong.
>
> I am attaching my pw.in and pw.out files. Also I am attaching snapshot
> of my molecule as generated by XCrySden.
>
> Thanks a lot,
>
> Ankit Jain
>
> PhD candidate
> IIT Indore,
> Indore
> India
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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&control
calculation='scf'
restart_mode='from_scratch'
outdir='./tempdir'
prefix='GEPH_ndisp_4'
disk_io='none'
tprnfor=.true.
/
&system
ibrav=1
celldm(1)=35.0008
nat=36
ntyp=2
ecutwfc=50
occupations='smearing',
smearing='gaussian',
degauss=0.02
nbnd=40
/
&electrons
conv_thr=1.0d-6
mixing_beta=0.5
mixing_mode='plain'
/
ATOMIC_SPECIES
CA 12.0107 C.pz-vbc.UPF
HA 1.00794 H.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
CA 1.71835 1.6902 -7.53476
HA 2.80163 1.46627 -7.53476
HA 1.64703 2.79409 -7.53476
CA 1.09697 1.14993 -6.27897
HA 0.0136911 1.3739 -6.27897
HA 1.16819 0.0460281 -6.27897
CA 1.71835 1.6902 -5.02318
HA 2.80163 1.46627 -5.02318
HA 1.64703 2.79409 -5.02318
CA 1.09697 1.14993 -3.76738
HA 0.0136911 1.3739 -3.76738
HA 1.16819 0.0460281 -3.76738
CA 1.71835 1.6902 -2.51159
HA 2.80163 1.46627 -2.51159
HA 1.64703 2.79409 -2.51159
CA 1.08161 1.14993 -1.25579
HA 0.0136911 1.3739 -1.25579
HA 1.16819 0.0460281 -1.25579
CA 1.71835 1.70556 0
HA 2.80163 1.46627 0
HA 1.64703 2.79409 0
CA 1.09697 1.14993 1.25579
HA 0.0136911 1.3739 1.25579
HA 1.16819 0.0460281 1.25579
CA 1.71835 1.6902 2.51159
HA 2.80163 1.46627 2.51159
HA 1.64703 2.79409 2.51159
CA 1.09697 1.14993 3.76738
HA 0.0136911 1.3739 3.76738
HA 1.16819 0.0460281 3.76738
CA 1.71835 1.6902 5.02318
HA 2.80163 1.46627 5.02318
HA 1.64703 2.79409 5.02318
CA 1.09697 1.14993 6.27897
HA 0.0136911 1.3739 6.27897
HA 1.16819 0.0460281 6.27897
K_POINTS gamma
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Program PWSCF v.5.0.99 (svn rev. 10869) starts on 10Apr2014 at 22:58: 4
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Reading input from boh
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
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
gamma-point specific algorithms are used
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 9754 9754 2435 1024306 1024306 128057
Max 9755 9755 2438 1024311 1024311 128062
Sum 19509 19509 4873 2048617 2048617 256119
Tot 9755 9755 2437
bravais-lattice index = 1
lattice parameter (alat) = 35.0008 a.u.
unit-cell volume = 42877.9401 (a.u.)^3
number of atoms/cell = 36
number of atomic types = 2
number of electrons = 72.00
number of Kohn-Sham states= 40
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 35.000800 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for C read from file:
/home/giannozz/Work/Pseudo/Web/UPF/C.pz-vbc.UPF
MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 269 points, 1 beta functions with:
l(1) = 0
PseudoPot. # 2 for H read from file:
/home/giannozz/Work/Pseudo/Web/UPF/H.pz-vbc.UPF
MD5 check sum: 90becb985b714f09656c73597998d266
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
CA 4.00 12.01070 C ( 1.00)
HA 1.00 1.00794 H ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 CA tau( 1) = ( 0.0927753 0.0912555 -0.4068088 )
2 HA tau( 2) = ( 0.1512626 0.0791653 -0.4068088 )
3 HA tau( 3) = ( 0.0889247 0.1508555 -0.4068088 )
4 CA tau( 4) = ( 0.0592264 0.0620858 -0.3390075 )
5 HA tau( 5) = ( 0.0007392 0.0741782 -0.3390075 )
6 HA tau( 6) = ( 0.0630717 0.0024851 -0.3390075 )
7 CA tau( 7) = ( 0.0927753 0.0912555 -0.2712062 )
8 HA tau( 8) = ( 0.1512626 0.0791653 -0.2712062 )
9 HA tau( 9) = ( 0.0889247 0.1508555 -0.2712062 )
10 CA tau( 10) = ( 0.0592264 0.0620858 -0.2034044 )
11 HA tau( 11) = ( 0.0007392 0.0741782 -0.2034044 )
12 HA tau( 12) = ( 0.0630717 0.0024851 -0.2034044 )
13 CA tau( 13) = ( 0.0927753 0.0912555 -0.1356031 )
14 HA tau( 14) = ( 0.1512626 0.0791653 -0.1356031 )
15 HA tau( 15) = ( 0.0889247 0.1508555 -0.1356031 )
16 CA tau( 16) = ( 0.0583971 0.0620858 -0.0678013 )
17 HA tau( 17) = ( 0.0007392 0.0741782 -0.0678013 )
18 HA tau( 18) = ( 0.0630717 0.0024851 -0.0678013 )
19 CA tau( 19) = ( 0.0927753 0.0920848 0.0000000 )
20 HA tau( 20) = ( 0.1512626 0.0791653 0.0000000 )
21 HA tau( 21) = ( 0.0889247 0.1508555 0.0000000 )
22 CA tau( 22) = ( 0.0592264 0.0620858 0.0678013 )
23 HA tau( 23) = ( 0.0007392 0.0741782 0.0678013 )
24 HA tau( 24) = ( 0.0630717 0.0024851 0.0678013 )
25 CA tau( 25) = ( 0.0927753 0.0912555 0.1356031 )
26 HA tau( 26) = ( 0.1512626 0.0791653 0.1356031 )
27 HA tau( 27) = ( 0.0889247 0.1508555 0.1356031 )
28 CA tau( 28) = ( 0.0592264 0.0620858 0.2034044 )
29 HA tau( 29) = ( 0.0007392 0.0741782 0.2034044 )
30 HA tau( 30) = ( 0.0630717 0.0024851 0.2034044 )
31 CA tau( 31) = ( 0.0927753 0.0912555 0.2712062 )
32 HA tau( 32) = ( 0.1512626 0.0791653 0.2712062 )
33 HA tau( 33) = ( 0.0889247 0.1508555 0.2712062 )
34 CA tau( 34) = ( 0.0592264 0.0620858 0.3390075 )
35 HA tau( 35) = ( 0.0007392 0.0741782 0.3390075 )
36 HA tau( 36) = ( 0.0630717 0.0024851 0.3390075 )
number of k points= 1 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 1024309 G-vectors FFT dimensions: ( 160, 160, 160)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 39.08 Mb ( 64029, 40)
NL pseudopotentials 11.72 Mb ( 64029, 12)
Each V/rho on FFT grid 31.25 Mb ( 2048000)
Each G-vector array 3.91 Mb ( 512156)
G-vector shells 0.04 Mb ( 5173)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 78.16 Mb ( 64029, 160)
Each subspace H/S matrix 0.20 Mb ( 160, 160)
Each <psi_i|beta_j> matrix 0.00 Mb ( 12, 40)
Arrays for rho mixing 250.00 Mb ( 2048000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.050514
starting charge 71.99902, renormalised to 72.00000
negative rho (up, down): 5.051E-02 0.000E+00
Starting wfc are 72 randomized atomic wfcs
total cpu time spent up to now is 12.5 secs
per-process dynamical memory: 338.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
negative rho (up, down): 2.493E-02 0.000E+00
total cpu time spent up to now is 34.1 secs
total energy = -162.99675809 Ry
Harris-Foulkes estimate = -165.63298967 Ry
estimated scf accuracy < 4.64409974 Ry
iteration # 2 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.45E-03, avg # of iterations = 3.0
negative rho (up, down): 1.339E-02 0.000E+00
total cpu time spent up to now is 54.8 secs
total energy = -163.84446014 Ry
Harris-Foulkes estimate = -164.01956944 Ry
estimated scf accuracy < 0.40801260 Ry
iteration # 3 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 5.67E-04, avg # of iterations = 6.0
negative rho (up, down): 2.714E-03 0.000E+00
total cpu time spent up to now is 75.7 secs
total energy = -163.86497748 Ry
Harris-Foulkes estimate = -163.89801627 Ry
estimated scf accuracy < 0.07199403 Ry
iteration # 4 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-04, avg # of iterations = 4.0
negative rho (up, down): 2.322E-03 0.000E+00
total cpu time spent up to now is 95.7 secs
total energy = -163.84177617 Ry
Harris-Foulkes estimate = -163.89029271 Ry
estimated scf accuracy < 0.45363421 Ry
iteration # 5 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-04, avg # of iterations = 2.0
negative rho (up, down): 1.030E-03 0.000E+00
total cpu time spent up to now is 111.5 secs
total energy = -163.86456118 Ry
Harris-Foulkes estimate = -163.88631424 Ry
estimated scf accuracy < 0.35874051 Ry
iteration # 6 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.00E-04, avg # of iterations = 1.0
negative rho (up, down): 4.272E-04 0.000E+00
total cpu time spent up to now is 127.4 secs
total energy = -163.87454946 Ry
Harris-Foulkes estimate = -163.87464438 Ry
estimated scf accuracy < 0.00045780 Ry
iteration # 7 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.36E-07, avg # of iterations = 6.0
negative rho (up, down): 1.709E-04 0.000E+00
total cpu time spent up to now is 151.7 secs
total energy = -163.87464992 Ry
Harris-Foulkes estimate = -163.87469154 Ry
estimated scf accuracy < 0.00012258 Ry
iteration # 8 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 2.0
negative rho (up, down): 5.403E-06 0.000E+00
total cpu time spent up to now is 169.9 secs
total energy = -163.87466918 Ry
Harris-Foulkes estimate = -163.87466924 Ry
estimated scf accuracy < 0.00000543 Ry
iteration # 9 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.54E-09, avg # of iterations = 2.0
negative rho (up, down): 1.794E-07 0.000E+00
total cpu time spent up to now is 189.5 secs
total energy = -163.87467005 Ry
Harris-Foulkes estimate = -163.87467006 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 10 ecut= 50.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 206.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (128060 PWs) bands (ev):
-20.3316 -20.0508 -19.4729 -18.7096 -17.7579 -16.6628 -15.4828 -14.3853
-14.1622 -13.9684 -13.7376 -13.7278 -12.1279 -11.8295 -11.3149 -10.7429
-10.6848 -10.6414 -10.0201 -9.8912 -9.8618 -9.1061 -8.9689 -8.9651
-8.3801 -8.2747 -8.1534 -7.8881 -7.8377 -7.8023 -7.4463 -7.4423
-7.3916 -7.3602 -7.3490 -4.3519 -4.2050 -0.5076 -0.1919 -0.1681
the Fermi energy is -4.2785 ev
! total energy = -163.87467015 Ry
Harris-Foulkes estimate = -163.87467017 Ry
estimated scf accuracy < 0.00000009 Ry
The total energy is the sum of the following terms:
one-electron contribution = -973.64178055 Ry
hartree contribution = 494.33095391 Ry
xc contribution = -57.85906291 Ry
ewald contribution = 373.31620154 Ry
smearing contrib. (-TS) = -0.02098213 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.03441823 0.02994946 0.10090305
atom 2 type 2 force = -0.00199124 -0.01934608 -0.03011727
atom 3 type 2 force = -0.01941958 0.00068289 -0.03012427
atom 4 type 1 force = -0.02414209 -0.02100041 -0.06317069
atom 5 type 2 force = -0.00403132 0.00247049 0.00515307
atom 6 type 2 force = 0.00189998 -0.00433070 0.00514583
atom 7 type 1 force = 0.01512486 0.01315932 0.00578898
atom 8 type 2 force = 0.00400452 -0.00083249 -0.00016044
atom 9 type 2 force = -0.00025715 0.00401165 -0.00014471
atom 10 type 1 force = -0.00455632 -0.00380192 -0.00037514
atom 11 type 2 force = -0.00419468 0.00101176 -0.00029317
atom 12 type 2 force = 0.00043476 -0.00436140 -0.00021466
atom 13 type 1 force = -0.00554044 -0.00104321 0.00046133
atom 14 type 2 force = 0.00371505 -0.00176281 0.00173320
atom 15 type 2 force = -0.00038716 0.00463913 -0.00002399
atom 16 type 1 force = 0.03313809 0.00513964 0.00215720
atom 17 type 2 force = -0.02051007 0.00413309 -0.00035108
atom 18 type 2 force = -0.00133433 -0.00259638 0.00156123
atom 19 type 1 force = -0.00575031 -0.03331166 -0.00261484
atom 20 type 2 force = 0.00069695 0.00141901 -0.00152831
atom 21 type 2 force = -0.00171497 0.02109835 0.00013242
atom 22 type 1 force = 0.00110377 0.00526399 0.00000048
atom 23 type 2 force = -0.00469647 0.00092038 0.00023879
atom 24 type 2 force = 0.00122416 -0.00389497 -0.00175540
atom 25 type 1 force = 0.00444686 0.00403999 0.00035071
atom 26 type 2 force = 0.00426111 -0.00105196 0.00019864
atom 27 type 2 force = -0.00043283 0.00425388 0.00029197
atom 28 type 1 force = -0.01510657 -0.01312027 -0.00573348
atom 29 type 2 force = -0.00395413 0.00079895 0.00014237
atom 30 type 2 force = 0.00025229 -0.00405944 0.00015931
atom 31 type 1 force = 0.02416796 0.02099734 0.06317447
atom 32 type 2 force = 0.00403257 -0.00249831 -0.00514763
atom 33 type 2 force = -0.00189848 0.00430460 -0.00515297
atom 34 type 1 force = -0.03441110 -0.02989188 -0.10090861
atom 35 type 2 force = 0.00199451 0.01930908 0.03011401
atom 36 type 2 force = 0.01941358 -0.00069910 0.03010958
Total force = 0.210462 Total SCF correction = 0.000360
init_run : 12.26s CPU 12.45s WALL ( 1 calls)
electrons : 191.80s CPU 193.58s WALL ( 1 calls)
forces : 2.98s CPU 2.99s WALL ( 1 calls)
Called by init_run:
wfcinit : 9.95s CPU 10.05s WALL ( 1 calls)
potinit : 1.02s CPU 1.06s WALL ( 1 calls)
Called by electrons:
c_bands : 148.95s CPU 150.45s WALL ( 10 calls)
sum_band : 32.10s CPU 32.23s WALL ( 10 calls)
v_of_rho : 4.49s CPU 4.52s WALL ( 11 calls)
mix_rho : 5.76s CPU 5.85s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.58s CPU 0.57s WALL ( 21 calls)
regterg : 148.61s CPU 150.11s WALL ( 10 calls)
Called by *egterg:
h_psi : 146.69s CPU 147.21s WALL ( 42 calls)
g_psi : 0.88s CPU 0.88s WALL ( 31 calls)
rdiaghg : 0.13s CPU 0.12s WALL ( 41 calls)
Called by h_psi:
add_vuspsi : 0.66s CPU 0.68s WALL ( 42 calls)
General routines
calbec : 0.60s CPU 0.60s WALL ( 46 calls)
fft : 10.50s CPU 10.56s WALL ( 45 calls)
fftw : 152.25s CPU 152.69s WALL ( 1326 calls)
Parallel routines
fft_scatter : 38.00s CPU 38.20s WALL ( 1371 calls)
PWSCF : 3m27.07s CPU 3m29.07s WALL
This run was terminated on: 23: 1:33 10Apr2014
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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