[gpaw-users] Convergence using GLLBSC
Marcin Dulak
Marcin.Dulak at fysik.dtu.dk
Tue Jul 22 14:47:30 CEST 2014
Hi,
On 07/21/2014 12:35 AM, Hongliang Xin wrote:
> Thanks for reply. I was using gpaw 0.10.0.9447 with
> gpaw-setups-0.8.7929. I tried to converge only the occupied band but
> still have the problem. I attached here the python script with output
> file.
>
i see that this example converges with PBE.
I can make it converge with GLLBSC with width=0.1, but not with a low
temperature, like your 0.01 - i'm not sure this
is acceptable for your purpose.
Your GPAW version is old - in the test.py you find what resembles the
latest GPAW settings (eigensolver, mixer) -
all standard systems should converge with those.
Best regards,
Marcin
> Thanks,
> Hongliang
>
>
> On Mon, Jul 14, 2014 at 1:48 AM, Marcin Dulak
> <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>
> Hi,
>
>
> On 07/14/2014 08:02 AM, Hongliang Xin wrote:
>> Dear All,
>>
>> I am testing a small Ag cluster with 56 atoms using GLLBSC for
>> better description of electronic structure. The convergence is
>> really bad. I am just wondering anyone has some tips for using
>> GLLBSC functional in general. I paste here the calculator and
>> convergence.
> please provide a full script.
> Which version of GPAW and setups are you using?
>>
>> Thanks,
>> Hongliang
>>
>> Here is calculator:
>> calc = GPAW(mode = 'fd',
>> basis = 'dzp',
>> nbands = -int(len(atoms)*5*0.15),
>> xc = 'GLLBSC',
>> kpts = (1,1,1),
>> #poissonsolver=PoissonSolver(relax='GS', eps=1e-10, nn='M'),
>> occupations=FermiDirac(0.01),
>> convergence={#'energy': 1.0e-3,
>> #'density': 1.0e-4,
>> #'eigenstates': 1.0e-8,
>> 'bands': -30},
> if you are converging unoccupied bands then you need
> eigensolver=Davidson(N)
> or eigensolver=CG(N), with N being ~3. Davidson is few times
> faster but may perform more steps.
> Do not decrease convergence thresholds, and start with defaults
> (i have put a # mark for things to be commented out).
>
> Best regards,
>
> Marcin
>> #mixer=Mixer(beta=0.005,nmaxold=7,weight=50.0),
>>
>> spinpol = False,
>> usesymm = False,
>> maxiter = 1000,
>> gpts=h2gpts(0.18, atoms.get_cell(), idiv=8),
>> txt='out.txt',
>> verbose=False)
>>
>> Here is the convergence:
>> iter: 988 19:29:53 -2.9 -2.3 -133.856014 2 5
>> iter: 989 19:30:22 -2.7 -2.2 -133.543733 3 8
>> iter: 990 19:30:50 -3.1 -2.6 -133.450748 2 3
>> iter: 991 19:31:17 -3.3 -2.7 -133.489621 3 2
>> iter: 992 19:31:46 -3.2 -2.5 -133.613931 3 4
>> iter: 993 19:32:14 -3.2 -2.4 -133.650107 3 4
>> iter: 994 19:32:42 -3.2 -2.3 -133.608913 2 4
>> iter: 995 19:33:12 -3.4 -2.3 -133.687230 3 5
>> iter: 996 19:33:40 -3.7 -2.2 -133.720904 2 3
>> iter: 997 19:34:08 -3.4 -2.2 -133.658227 3 5
>> iter: 998 19:34:37 -3.4 -2.3 -133.594052 2 5
>> iter: 999 19:35:07 -3.1 -2.3 -133.577819 3 5
>> iter: 1000 19:35:36 -3.1 -2.4 -133.606794 3 5
>>
>>
>> --
>> Hongliang Xin
>> Postdoc
>> SUNCAT
>> SLAC National Accelerator Laboratory
>> Stanford University
>> Phone: (734) 474-3629 <tel:%28734%29%20474-3629>
>> E-mail: hxin at slac.stanford.edu <mailto:hxin at umich.edu>
>> hongliang06 at gmail.com <mailto:hongliang06 at gmail.com>
>>
>>
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk <mailto:gpaw-users at listserv.fysik.dtu.dk>
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
>
>
>
>
> --
> Hongliang Xin
> Postdoc
> SUNCAT
> SLAC National Accelerator Laboratory
> Stanford University
> Phone: (734) 474-3629
> E-mail: hxin at slac.stanford.edu <mailto:hxin at umich.edu>
> hongliang06 at gmail.com <mailto:hongliang06 at gmail.com>
--
***********************************
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk
***********************************
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.0.8965
|___|_|
User: dulak at q033.dcsc.fysik.dtu.dk
Date: Mon Jul 21 11:22:06 2014
Arch: x86_64
Pid: 4086
Dir: /home/opt/el6/x3455/gpaw-0.9.0.8965-x3455-tm-intel-2013.1.117-openmpi-1.6.3-mkl-2013.1.117-sl-hdf5-1.8.10-1/lib64/python2.6/site-packages/gpaw
ase: /home/opt/el6/common/python-ase-3.6.0.2515-1/lib/python2.6/site-packages/ase (version 3.6.0.2515)
numpy: /home/opt/el6/x3455/numpy-1.7.1-x3455-gfortran-internal-1/lib64/python2.6/site-packages/numpy (version 1.7.1)
units: Angstrom and eV
cores: 32
Memory estimate
---------------
Process memory now: 34.58 MiB
Calculator 921.44 MiB
Density 31.80 MiB
Arrays 14.98 MiB
Localized functions 11.25 MiB
Mixer 5.57 MiB
Hamiltonian 21.90 MiB
Arrays 9.80 MiB
XC 0.00 MiB
Poisson 11.22 MiB
vbar 0.87 MiB
Wavefunctions 867.74 MiB
Arrays psit_nG 280.56 MiB
Eigensolver 302.74 MiB
Projectors 1.95 MiB
Overlap op 282.50 MiB
Positions:
0 Ag 7.5767 7.5622 17.6135
1 Ag 7.4877 9.5345 15.6435
2 Ag 7.5199 11.5604 13.6174
3 Ag 7.5197 13.6172 11.5607
4 Ag 7.4878 15.6432 9.5347
5 Ag 7.5760 17.6130 7.5629
6 Ag 9.5364 7.4876 15.6413
7 Ag 11.5620 7.5192 13.6162
8 Ag 9.5255 11.5671 11.5672
9 Ag 11.5671 9.5256 11.5672
10 Ag 11.5671 11.5671 9.5257
11 Ag 9.4682 9.4683 13.6162
12 Ag 9.4667 11.5630 15.7110
13 Ag 11.5625 9.4679 15.7099
14 Ag 11.5494 11.5491 13.6289
15 Ag 9.5360 9.5362 17.6901
16 Ag 11.5617 11.5614 17.6582
17 Ag 9.5364 15.6412 7.4877
18 Ag 11.5620 13.6160 7.5192
19 Ag 9.4685 13.6163 9.4687
20 Ag 9.4667 15.7109 11.5633
21 Ag 11.5496 13.6285 11.5495
22 Ag 11.5620 15.7092 9.4686
23 Ag 9.5254 13.6105 13.6106
24 Ag 11.5672 13.6107 15.6521
25 Ag 11.5672 15.6520 13.6108
26 Ag 9.5360 17.6900 9.5364
27 Ag 11.5617 17.6582 11.5616
28 Ag 13.6173 7.5203 11.5612
29 Ag 15.6422 7.4872 9.5360
30 Ag 13.6174 11.5609 7.5204
31 Ag 15.6425 9.5356 7.4873
32 Ag 13.6168 9.4683 9.4684
33 Ag 13.6313 11.5474 11.5476
34 Ag 15.7133 9.4644 11.5643
35 Ag 15.7131 11.5640 9.4647
36 Ag 13.6108 9.5256 13.6108
37 Ag 13.6110 11.5669 15.6521
38 Ag 15.6524 11.5668 13.6111
39 Ag 13.6107 13.6107 9.5258
40 Ag 13.6109 15.6520 11.5671
41 Ag 15.6524 13.6109 11.5669
42 Ag 13.6310 13.6300 13.6302
43 Ag 13.6163 15.7098 15.7099
44 Ag 15.7130 13.6135 15.7129
45 Ag 15.7127 15.7126 13.6138
46 Ag 13.6171 13.6165 17.6578
47 Ag 15.6422 15.6417 17.6903
48 Ag 13.6173 17.6576 13.6168
49 Ag 15.6424 17.6903 15.6421
50 Ag 17.6100 7.5659 7.5682
51 Ag 17.6904 9.5352 9.5354
52 Ag 17.6573 11.5604 11.5606
53 Ag 17.6580 13.6167 13.6169
54 Ag 17.6903 15.6420 15.6421
55 Ag 17.6111 17.6088 17.6112
.-------------------------------------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | Ag |
* | Ag |
| | Ag Ag |
| | Ag Ag Ag |
| | |
| | Ag Ag Ag Ag |
| | Ag Ag AgAg Ag |
| | Ag AgAg Ag Ag Ag |
| | Ag Ag AgAg AgAg |
| | |
| | AgAg Ag AgAg Ag |
| | AgAg Ag AgAg Ag |
| | AgAg Ag AgAg |
| | AgAg Ag Ag |
| | |
| | AgAg Ag |
| | Ag Ag |
| .----------------------------Ag-------------------------------.
| / Ag /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*-------------------------------------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 25.177591 0.000000 0.000000 136 0.1851
2. axis: no 0.000000 25.177487 0.000000 136 0.1851
3. axis: no 0.000000 0.000000 25.177652 136 0.1851
Ag-setup:
name : Silver
id : 907057b92c29587a3648421a832e768a
Z : 47
valence: 11
core : 36
charge : 0.0
file : /home/opt/common/gpaw-setups-0.8.7929/Ag.GLLBSC.gz
cutoffs: 1.30(comp), 2.31(filt), 2.78(core), lmax=2
valence states:
energy radius
5s(1) -6.187 1.296
5p(0) -1.933 1.296
4d(10) -9.899 1.296
*s 21.024 1.296
*p 25.278 1.296
*d 17.313 1.296
Using partial waves for Ag as LCAO basis
Using the GLLBSC Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: <gpaw.eigensolvers.davidson.Davidson instance at 0x2accc20>
XC and Coulomb potentials evaluated on a 272*272*272 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Reference Energy: -8093603.400609
Total number of cores used: 32
Domain Decomposition: 4 x 4 x 2
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present: 1
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 56
Number of Atomic Orbitals: 504
Number of Bands in Calculation: 504
Bands to Converge: Occupied States Only
Number of Valence Electrons: 616
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 11:25:40 +2.0 -143.070581 3 41
iter: 2 11:28:07 +0.1 -145.631751 3
iter: 3 11:30:35 -0.6 -146.288742 3
iter: 4 11:33:18 +0.6 -1.4 -128.257468 34 14
iter: 5 11:36:02 -0.4 -1.7 -129.559531 3 12
iter: 6 11:38:57 -0.7 -1.7 -131.423323 5 20
iter: 7 11:41:50 -1.2 -2.0 -132.599544 4 15
iter: 8 11:44:37 -1.6 -2.1 -132.680760 3 3
iter: 9 11:47:26 -1.8 -2.1 -133.865873 4 15
iter: 10 11:50:21 -1.6 -2.0 -132.989667 4 20
iter: 11 11:53:12 -1.9 -2.3 -133.306677 3 13
iter: 12 11:56:02 -1.9 -2.6 -133.481109 4 13
iter: 13 11:58:58 -2.4 -2.7 -133.486203 3 10
iter: 14 12:01:56 -2.3 -2.7 -133.367280 3 11
iter: 15 12:04:49 -2.6 -2.8 -133.359967 3 5
iter: 16 12:07:43 -2.7 -3.0 -133.559852 3 6
iter: 17 12:10:35 -2.9 -3.3 -133.563566 2 4
iter: 18 12:13:27 -3.2 -3.3 -133.570334 3 4
iter: 19 12:16:15 -3.3 -3.3 -133.583044 2 4
iter: 20 12:19:01 -3.5 -3.3 -133.565469 2 4
iter: 21 12:21:49 -3.6 -3.3 -133.581363 3 5
iter: 22 12:24:33 -3.9 -3.2 -133.590873 2 4
iter: 23 12:27:19 -3.9 -3.3 -133.599861 2 3
iter: 24 12:30:07 -3.7 -3.3 -133.685119 2 5
iter: 25 12:32:54 -3.9 -3.4 -133.688369 2 4
iter: 26 12:35:45 -4.4 -3.5 -133.703390 2 4
iter: 27 12:38:37 -4.4 -3.5 -133.721574 2 4
iter: 28 12:41:30 -4.0 -3.6 -133.676677 2 5
iter: 29 12:44:21 -4.7 -3.8 -133.670913 2 3
iter: 30 12:47:14 -5.1 -4.0 -133.674655 2 4
iter: 31 12:50:06 -5.4 -4.2 -133.673014 2 3
iter: 32 12:52:54 -5.6 -4.4 -133.668952 2 3
iter: 33 12:55:41 -5.6 -4.4 -133.664739 2 3
iter: 34 12:58:30 -6.0 -4.6 -133.667944 2 2
iter: 35 13:01:22 -6.4 -4.7 -133.669012 2 2
iter: 36 13:04:13 -6.5 -4.7 -133.670130 2 2
iter: 37 13:07:06 -6.1 -4.7 -133.672406 2 3
iter: 38 13:09:58 -6.2 -4.8 -133.670649 2 3
iter: 39 13:12:50 -7.1 -5.1 -133.669905 2 1
iter: 40 13:15:35 -7.2 -5.1 -133.668887 2 2
iter: 41 13:18:18 -7.1 -5.1 -133.669316 2 2
iter: 42 13:21:01 -7.8 -5.3 -133.669210 2 1
------------------------------------
Converged After 42 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -8093603.400609)
-------------------------
Kinetic: +524.361444
Potential: -525.688392
External: +0.000000
XC: -136.447577
Entropy (-ST): -0.920846
Local: +4.565738
-------------------------
Free Energy: -134.129633
Zero Kelvin: -133.669210
Fermi Level: -4.87811
Band Eigenvalues Occupancy
0 -11.35639 2.00000
1 -11.28092 2.00000
2 -11.28072 2.00000
3 -11.28044 2.00000
4 -11.27699 2.00000
5 -11.27641 2.00000
6 -11.24321 2.00000
7 -11.19682 2.00000
8 -11.19621 2.00000
9 -11.19595 2.00000
10 -11.14667 2.00000
11 -11.02985 2.00000
12 -11.02958 2.00000
13 -11.02929 2.00000
14 -11.02784 2.00000
15 -11.02740 2.00000
16 -11.02729 2.00000
17 -11.00622 2.00000
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255 -8.73743 2.00000
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258 -8.72976 2.00000
259 -8.72943 2.00000
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268 -8.64370 2.00000
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273 -8.56702 2.00000
274 -8.56670 2.00000
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284 -8.45113 2.00000
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297 -6.51254 2.00000
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299 -6.51219 2.00000
300 -5.48032 1.99516
301 -5.38357 1.98732
302 -5.38186 1.98710
303 -5.38174 1.98709
304 -5.16535 1.89293
305 -5.16483 1.89240
306 -4.87938 1.00634
307 -4.87771 0.99799
308 -4.87688 0.99383
309 -4.69493 0.27604
310 -4.69387 0.27353
311 -4.66599 0.21411
312 -4.66598 0.21409
313 -4.66562 0.21340
314 -4.54302 0.06773
315 -3.99202 0.00028
316 -3.99008 0.00028
317 -3.98969 0.00028
318 -3.86815 0.00008
319 -3.52550 0.00000
320 -3.52496 0.00000
321 -3.52473 0.00000
322 -3.25292 0.00000
323 -3.25208 0.00000
324 -3.25114 0.00000
325 -2.96331 0.00000
326 -2.96134 0.00000
327 -2.82780 0.00000
328 -2.82738 0.00000
329 -2.82651 0.00000
330 -2.65252 0.00000
331 -2.65170 0.00000
332 -2.65077 0.00000
333 -2.45487 0.00000
334 -2.45424 0.00000
335 -2.45417 0.00000
336 -2.39373 0.00000
337 -2.28433 0.00000
338 -2.28282 0.00000
339 -2.28114 0.00000
340 -2.23912 0.00000
341 -2.23793 0.00000
342 -1.85665 0.00000
343 -1.85456 0.00000
344 -1.85370 0.00000
345 -1.65719 0.00000
346 -1.65638 0.00000
347 -1.61476 0.00000
348 -1.61333 0.00000
349 -1.61162 0.00000
350 -1.41491 0.00000
351 -0.98420 0.00000
352 -0.93094 0.00000
353 -0.93033 0.00000
354 -0.92842 0.00000
355 -0.85920 0.00000
356 -0.85913 0.00000
357 -0.85762 0.00000
358 -0.72286 0.00000
359 -0.56027 0.00000
360 -0.56004 0.00000
361 -0.55946 0.00000
362 -0.55547 0.00000
363 -0.55426 0.00000
364 0.09808 0.00000
365 0.10077 0.00000
366 0.10112 0.00000
367 0.15874 0.00000
368 0.16268 0.00000
369 0.16416 0.00000
370 0.51492 0.00000
371 0.61872 0.00000
372 0.61926 0.00000
373 0.61931 0.00000
374 0.76914 0.00000
375 0.76928 0.00000
376 0.90413 0.00000
377 0.90474 0.00000
378 0.90598 0.00000
379 1.01052 0.00000
380 1.01079 0.00000
381 1.01194 0.00000
382 1.02890 0.00000
383 1.02937 0.00000
384 1.03061 0.00000
385 1.23603 0.00000
386 1.23805 0.00000
387 1.28891 0.00000
388 1.29064 0.00000
389 1.29160 0.00000
390 1.38469 0.00000
391 1.43882 0.00000
392 1.43930 0.00000
393 1.44032 0.00000
394 1.50263 0.00000
395 1.50272 0.00000
396 1.52435 0.00000
397 1.53257 0.00000
398 1.53848 0.00000
399 1.53978 0.00000
400 1.66607 0.00000
401 1.66661 0.00000
402 1.67464 0.00000
403 1.67536 0.00000
404 1.67678 0.00000
405 1.69524 0.00000
406 1.85037 0.00000
407 1.85043 0.00000
408 1.85288 0.00000
409 1.88032 0.00000
410 1.88123 0.00000
411 1.88168 0.00000
412 1.92807 0.00000
413 1.93050 0.00000
414 1.93091 0.00000
415 1.97974 0.00000
416 1.98025 0.00000
417 1.99127 0.00000
418 2.13181 0.00000
419 2.13206 0.00000
420 2.15965 0.00000
421 2.16065 0.00000
422 2.16077 0.00000
423 2.16514 0.00000
424 2.16556 0.00000
425 2.16592 0.00000
426 2.17683 0.00000
427 2.21022 0.00000
428 2.28127 0.00000
429 2.28383 0.00000
430 2.28434 0.00000
431 2.36365 0.00000
432 2.36393 0.00000
433 2.37730 0.00000
434 2.41091 0.00000
435 2.41123 0.00000
436 2.43595 0.00000
437 2.45154 0.00000
438 2.50511 0.00000
439 2.54550 0.00000
440 2.54636 0.00000
441 2.55163 0.00000
442 2.55173 0.00000
443 2.56035 0.00000
444 2.56733 0.00000
445 2.56753 0.00000
446 2.56768 0.00000
447 2.59596 0.00000
448 2.59625 0.00000
449 2.59634 0.00000
450 2.73422 0.00000
451 2.73658 0.00000
452 2.73967 0.00000
453 2.74053 0.00000
454 2.74470 0.00000
455 2.83298 0.00000
456 2.83356 0.00000
457 2.85062 0.00000
458 2.92041 0.00000
459 2.92112 0.00000
460 2.97129 0.00000
461 2.97183 0.00000
462 3.00286 0.00000
463 3.00399 0.00000
464 3.04928 0.00000
465 3.06097 0.00000
466 3.06105 0.00000
467 3.06140 0.00000
468 3.10129 0.00000
469 3.10201 0.00000
470 3.10664 0.00000
471 3.13087 0.00000
472 3.13108 0.00000
473 3.13129 0.00000
474 3.18866 0.00000
475 3.18868 0.00000
476 3.22569 0.00000
477 3.22730 0.00000
478 3.22780 0.00000
479 3.27272 0.00000
480 3.27782 0.00000
481 3.27866 0.00000
482 3.30145 0.00000
483 3.36609 0.00000
484 3.36660 0.00000
485 3.41450 0.00000
486 3.45432 0.00000
487 3.45443 0.00000
488 3.45471 0.00000
489 3.55358 0.00000
490 3.55403 0.00000
491 3.55451 0.00000
492 3.71224 0.00000
493 3.71379 0.00000
494 3.73380 0.00000
495 3.73416 0.00000
496 3.73449 0.00000
497 3.91278 0.00000
498 3.91388 0.00000
499 3.91421 0.00000
500 3.98192 0.00000
501 3.98272 0.00000
502 3.98327 0.00000
503 4.24194 0.00000
Total Charge: -0.000000 electrons
Dipole Moment: [-0.0023997 0.00099819 0.00043418]
Memory usage: 1017.03 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 29.131 1.538 0.0% |
Hamiltonian: 24.499 0.000 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 5.088 5.088 0.1% |
Hartree integrate/restrict: 0.057 0.057 0.0% |
Initialize Hamiltonian: 0.011 0.011 0.0% |
Poisson: 18.040 18.040 0.3% |
XC 3D grid: 1.291 1.291 0.0% |
vbar: 0.012 0.012 0.0% |
LCAO initialization: 3.093 0.144 0.0% |
LCAO eigensolver: 1.741 0.003 0.0% |
Atomic Hamiltonian: 0.000 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
Distribute overlap matrix: 0.732 0.732 0.0% |
Orbital Layouts: 1.005 1.005 0.0% |
Potential matrix: 0.001 0.001 0.0% |
LCAO to grid: 0.250 0.250 0.0% |
Set positions (LCAO WFS): 0.958 0.836 0.0% |
Basic WFS set positions: 0.027 0.027 0.0% |
Basis functions set positions: 0.001 0.001 0.0% |
TCI: Calculate S, T, P: 0.095 0.095 0.0% |
SCF-cycle: 7105.265 80.965 1.1% |
Davidson: 3994.101 3994.101 56.0% |---------------------|
Density: 94.609 0.003 0.0% |
Atomic density matrices: 0.002 0.002 0.0% |
Mix: 3.516 3.516 0.0% |
Multipole moments: 66.161 66.161 0.9% |
Pseudo density: 24.928 24.925 0.3% |
Symmetrize density: 0.004 0.004 0.0% |
Hamiltonian: 508.748 0.011 0.0% |
Atomic: 0.001 0.001 0.0% |
Communicate energies: 233.513 233.513 3.3% ||
Hartree integrate/restrict: 2.391 2.391 0.0% |
Poisson: 124.849 124.849 1.7% ||
XC 3D grid: 147.537 147.537 2.1% ||
vbar: 0.447 0.447 0.0% |
Orthonormalize: 907.771 0.006 0.0% |
Band Layouts: 2.350 0.002 0.0% |
Inverse Cholesky: 2.348 2.348 0.0% |
calc_s_matrix: 529.180 529.180 7.4% |--|
projections: 0.003 0.003 0.0% |
rotate_psi: 376.233 376.233 5.3% |-|
Subspace diag: 1519.071 0.005 0.0% |
Band Layouts: 33.227 0.003 0.0% |
Diagonalize: 33.221 33.221 0.5% |
Distribute results: 0.004 0.004 0.0% |
calc_h_matrix: 754.736 482.301 6.8% |--|
Apply hamiltonian: 272.435 272.435 3.8% |-|
rotate_psi: 731.103 731.103 10.2% |---|
Other: 1.335 1.335 0.0% |
============================================================
Total: 7135.731 100.0%
============================================================
date: Mon Jul 21 13:21:02 2014
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