SCF run NOT converged
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Rizwan Nabi
Mar 8, 2016, 1:24:24 AM3/8/16
to cp2k
Hi Cindy Putri Arinta
Looking into your input I could find that you need to increse the cutoff value or the number of SCF cycles
&SCF
SCF_GUESS ATOMIC
MAX_SCF 1
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
You may use
MAX_SCF 50
Hope that it works fine.
However if it does not work you may also replace &DIAGONALIZATION section with &OT section.
Cheers
Rizwan
Cindy Putri Arinta
Mar 8, 2016, 1:39:20 AM3/8/16
to cp2k
thank you Mr. Rizwan Nabi
I had to replace it, but the result remains the same. "SCF run NOT converged".
if I use &OT, HOMO-LUMO gap is negative, whereas I need HOMO-LUMO gap.
is there another solution Mr.?
thanks a lot.
I had to replace it, but the result remains the same. "SCF run NOT converged".
if I use &OT, HOMO-LUMO gap is negative, whereas I need HOMO-LUMO gap.
is there another solution Mr.?
thanks a lot.
Rizwan Nabi
Mar 8, 2016, 1:45:25 AM3/8/16
to cp2k
Hi Cindy Putri Arinta
Would you please provide the modified input so that i may have a look of it.
Regards
Rizwan
Cindy Putri Arinta
Mar 8, 2016, 3:14:15 AM3/8/16
to cp2k
thanks mr. Rizwan
first result still not converged but second result is run converged. is that problem?
and value of HOMO-LUMO gap is negative. my lecture say if the value is negative can not be accurate. how can i make this value be positive?
by the way, is there something wrong of my out???
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 0
DBCSR| Use subcommunicators T
DBCSR| Use MPI combined types F
DBCSR| Use MPI memory allocation T
DBCSR| Use Communication thread T
DBCSR| Communication thread load 100
**** **** ****** ** PROGRAM STARTED AT 2016-03-08 15:03:20.514
***** ** *** *** ** PROGRAM STARTED ON kimiafmipaunesa
** **** ****** PROGRAM STARTED BY kimiaunesa
***** ** ** ** ** PROGRAM PROCESS ID 5548
**** ** ******* ** PROGRAM STARTED IN /home/kimiaunesa/Downloads
CP2K| version string: CP2K version 2.4.0
CP2K| source code revision number: 12993
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Sun Dec 22 03:52:45 UTC 2013
CP2K| Program compiled on komainu
CP2K| Program compiled for Linux-x86_64-gfortran
CP2K| Input file name withOTmethod.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Geminal file name BASIS_GEMINAL
GLOBAL| Potential file name ./POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name SiNT77Dd
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 2037340 2037340 2037340 2037340
MEMORY| MemFree 350984 350984 350984 350984
MEMORY| Buffers 19056 19056 19056 19056
MEMORY| Cached 328184 328184 328184 328184
MEMORY| Slab 55256 55256 55256 55256
MEMORY| SReclaimable 30248 30248 30248 30248
MEMORY| MemLikelyFree 728472 728472 728472 728472
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
*******************************************************************************
*******************************************************************************
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** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2013) **
** **
*******************************************************************************
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 100
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
Number of electrons: 56
Number of occupied orbitals: 28
Number of molecular orbitals: 28
Number of orbital functions: 308
Number of independent orbital functions: 308
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : cholesky inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.00010000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 0.7 0.07404444 -41.5074835715 -4.15E+01
2 OT LS 0.14E+00 0.5 -44.6931805716
3 OT CG 0.14E+00 0.9 0.03749527 -44.6671323973 -3.16E+00
4 OT LS 0.23E+00 0.5 -45.8865777659
5 OT CG 0.23E+00 0.8 0.02684912 -46.1365749967 -1.47E+00
6 OT LS 0.19E+00 0.4 -46.7260580759
7 OT CG 0.19E+00 0.8 0.01861989 -46.7483298944 -6.12E-01
8 OT LS 0.22E+00 0.5 -47.0735511437
9 OT CG 0.22E+00 1.0 0.01337661 -47.0783241199 -3.30E-01
10 OT LS 0.23E+00 0.4 -47.2551889345
11 OT CG 0.23E+00 0.8 0.00990581 -47.2555084712 -1.77E-01
12 OT LS 0.28E+00 0.4 -47.3703740137
13 OT CG 0.28E+00 0.8 0.00817938 -47.3737541324 -1.18E-01
14 OT LS 0.29E+00 0.4 -47.4568180594
15 OT CG 0.29E+00 0.8 0.00708931 -47.4568676679 -8.31E-02
16 OT LS 0.26E+00 0.4 -47.5120651520
17 OT CG 0.26E+00 0.8 0.00588672 -47.5128662082 -5.60E-02
18 OT LS 0.25E+00 0.4 -47.5507774131
19 OT CG 0.25E+00 0.8 0.00498408 -47.5507900510 -3.79E-02
20 OT LS 0.27E+00 0.4 -47.5795999401
21 OT CG 0.27E+00 0.8 0.00428766 -47.5796845575 -2.89E-02
22 OT LS 0.30E+00 0.4 -47.6028426309
23 OT CG 0.30E+00 0.8 0.00363344 -47.6029981343 -2.33E-02
24 OT LS 0.29E+00 0.4 -47.6197299773
25 OT CG 0.29E+00 0.8 0.00325087 -47.6197301023 -1.67E-02
26 OT LS 0.27E+00 0.4 -47.6319015927
27 OT CG 0.27E+00 0.8 0.00286563 -47.6320066327 -1.23E-02
28 OT LS 0.31E+00 0.4 -47.6426685982
29 OT CG 0.31E+00 0.8 0.00267709 -47.6428136525 -1.08E-02
30 OT LS 0.28E+00 0.4 -47.6512454727
31 OT CG 0.28E+00 0.8 0.00237289 -47.6513441347 -8.53E-03
32 OT LS 0.28E+00 0.4 -47.6580867389
33 OT CG 0.28E+00 0.8 0.00213503 -47.6580869617 -6.74E-03
34 OT LS 0.35E+00 0.4 -47.6646250642
35 OT CG 0.35E+00 0.8 0.00208166 -47.6648870028 -6.80E-03
36 OT LS 0.34E+00 0.4 -47.6712677863
37 OT CG 0.34E+00 0.8 0.00208224 -47.6712694732 -6.38E-03
38 OT LS 0.28E+00 0.4 -47.6762271893
39 OT CG 0.28E+00 0.8 0.00199653 -47.6764944235 -5.22E-03
40 OT LS 0.29E+00 0.4 -47.6814843963
41 OT CG 0.29E+00 0.8 0.00186078 -47.6814913594 -5.00E-03
42 OT LS 0.32E+00 0.4 -47.6861790108
43 OT CG 0.32E+00 0.8 0.00168456 -47.6862068834 -4.72E-03
44 OT LS 0.33E+00 0.4 -47.6902333082
45 OT CG 0.33E+00 0.8 0.00158222 -47.6902403275 -4.03E-03
46 OT LS 0.27E+00 0.4 -47.6929474325
47 OT CG 0.27E+00 0.8 0.00141051 -47.6931145556 -2.87E-03
48 OT LS 0.29E+00 0.4 -47.6955569339
49 OT CG 0.29E+00 0.8 0.00123671 -47.6955686950 -2.45E-03
50 OT LS 0.30E+00 0.4 -47.6975606676
51 OT CG 0.30E+00 0.8 0.00115749 -47.6975667627 -2.00E-03
52 OT LS 0.30E+00 0.4 -47.6992823339
53 OT CG 0.30E+00 0.8 0.00104284 -47.6992829536 -1.72E-03
54 OT LS 0.31E+00 0.4 -47.7007435754
55 OT CG 0.31E+00 0.8 0.00095916 -47.7007469945 -1.46E-03
56 OT LS 0.30E+00 0.4 -47.7019500761
57 OT CG 0.30E+00 0.8 0.00090972 -47.7019510028 -1.20E-03
58 OT LS 0.29E+00 0.4 -47.7029687432
59 OT CG 0.29E+00 0.8 0.00084119 -47.7029725720 -1.02E-03
60 OT LS 0.31E+00 0.4 -47.7039141256
61 OT CG 0.31E+00 0.8 0.00079929 -47.7039199779 -9.47E-04
62 OT LS 0.31E+00 0.4 -47.7047812248
63 OT CG 0.31E+00 0.8 0.00074819 -47.7047812628 -8.61E-04
64 OT LS 0.31E+00 0.4 -47.7055225190
65 OT CG 0.31E+00 0.8 0.00068894 -47.7055227463 -7.41E-04
66 OT LS 0.29E+00 0.4 -47.7061257060
67 OT CG 0.29E+00 0.8 0.00063286 -47.7061267858 -6.04E-04
68 OT LS 0.28E+00 0.4 -47.7066165506
69 OT CG 0.28E+00 0.8 0.00057619 -47.7066172432 -4.90E-04
70 OT LS 0.29E+00 0.4 -47.7070280441
71 OT CG 0.29E+00 0.8 0.00050490 -47.7070280780 -4.11E-04
72 OT LS 0.32E+00 0.4 -47.7073718124
73 OT CG 0.32E+00 0.8 0.00045896 -47.7073746228 -3.47E-04
74 OT LS 0.29E+00 0.4 -47.7076348050
75 OT CG 0.29E+00 0.8 0.00042595 -47.7076370091 -2.62E-04
76 OT LS 0.29E+00 0.4 -47.7078604494
77 OT CG 0.29E+00 0.8 0.00038158 -47.7078604786 -2.23E-04
78 OT LS 0.31E+00 0.4 -47.7080513075
79 OT CG 0.31E+00 0.8 0.00035095 -47.7080520818 -1.92E-04
80 OT LS 0.29E+00 0.4 -47.7082065189
81 OT CG 0.29E+00 0.8 0.00031260 -47.7082068589 -1.55E-04
82 OT LS 0.29E+00 0.4 -47.7083300205
83 OT CG 0.29E+00 0.8 0.00028611 -47.7083300213 -1.23E-04
84 OT LS 0.28E+00 0.4 -47.7084290860
85 OT CG 0.28E+00 0.8 0.00024937 -47.7084292432 -9.92E-05
86 OT LS 0.30E+00 0.4 -47.7085099626
87 OT CG 0.30E+00 0.8 0.00022497 -47.7085103691 -8.11E-05
88 OT LS 0.29E+00 0.4 -47.7085743360
89 OT CG 0.29E+00 0.8 0.00020233 -47.7085743984 -6.40E-05
90 OT LS 0.28E+00 0.4 -47.7086245267
91 OT CG 0.28E+00 0.8 0.00018547 -47.7086245785 -5.02E-05
92 OT LS 0.30E+00 0.4 -47.7086684309
93 OT CG 0.30E+00 0.8 0.00016763 -47.7086685012 -4.39E-05
94 OT LS 0.30E+00 0.4 -47.7087052414
95 OT CG 0.30E+00 0.8 0.00015375 -47.7087052626 -3.68E-05
96 OT LS 0.29E+00 0.4 -47.7087351131
97 OT CG 0.29E+00 0.8 0.00013654 -47.7087351495 -2.99E-05
98 OT LS 0.30E+00 0.4 -47.7087589601
99 OT CG 0.30E+00 0.8 0.00012513 -47.7087589626 -2.38E-05
100 OT LS 0.29E+00 0.4 -47.7087782371
*** SCF run NOT converged ***
Electronic density on regular grids: -55.9999959549 0.0000040451
Core density on regular grids: 55.9992335002 -0.0007664998
Total charge density on r-space grids: -0.0007624547
Total charge density g-space grids: -0.0007624547
Overlap energy of the core charge distribution: 0.10191923351839
Self energy of the core charge distribution: -143.61189399397432
Core Hamiltonian energy: 40.86423685761076
Hartree energy: 72.95311806125856
Exchange-correlation energy: -18.01615839547864
Total energy: -47.70877823706523
outer SCF iter = 1 RMS gradient = 0.13E-03 energy = -47.7087782371
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : cholesky inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.00010000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 1.2 0.00021854 -47.7087782626 -1.93E-05
2 OT LS 0.29E+00 0.4 -47.7088239378
3 OT CG 0.29E+00 0.8 0.00022628 -47.7088375138 -5.93E-05
4 OT LS 0.20E+00 0.4 -47.7088730333
5 OT CG 0.20E+00 0.8 0.00016434 -47.7088816073 -4.41E-05
6 OT LS 0.29E+00 0.4 -47.7089118992
7 OT CG 0.29E+00 0.8 0.00012750 -47.7089149543 -3.33E-05
8 OT LS 0.24E+00 0.4 -47.7089314427
9 OT CG 0.24E+00 0.8 0.00009299 -47.7089319859 -1.70E-05
10 OT LS 0.30E+00 0.4 -47.7089427423
11 OT CG 0.30E+00 0.8 0.00008330 -47.7089431341 -1.11E-05
12 OT LS 0.29E+00 0.4 -47.7089517887
13 OT CG 0.29E+00 0.8 0.00007053 -47.7089517979 -8.66E-06
14 OT LS 0.29E+00 0.4 -47.7089579402
15 OT CG 0.29E+00 0.8 0.00006081 -47.7089579410 -6.14E-06
16 OT LS 0.29E+00 0.4 -47.7089624926
17 OT CG 0.29E+00 0.8 0.00005061 -47.7089624926 -4.55E-06
18 OT LS 0.31E+00 0.4 -47.7089659226
19 OT CG 0.31E+00 0.8 0.00004707 -47.7089659494 -3.46E-06
20 OT LS 0.30E+00 0.4 -47.7089687868
21 OT CG 0.30E+00 0.8 0.00004107 -47.7089687942 -2.84E-06
22 OT LS 0.29E+00 0.4 -47.7089708861
23 OT CG 0.29E+00 0.8 0.00003484 -47.7089708885 -2.09E-06
24 OT LS 0.28E+00 0.4 -47.7089723509
25 OT CG 0.28E+00 0.8 0.00003111 -47.7089723521 -1.46E-06
26 OT LS 0.27E+00 0.4 -47.7089734727
27 OT CG 0.27E+00 0.8 0.00002511 -47.7089734745 -1.12E-06
28 OT LS 0.29E+00 0.4 -47.7089742656
29 OT CG 0.29E+00 0.8 0.00002095 -47.7089742709 -7.96E-07
30 OT LS 0.31E+00 0.4 -47.7089748549
31 OT CG 0.31E+00 0.8 0.00001852 -47.7089748566 -5.86E-07
32 OT LS 0.27E+00 0.4 -47.7089752558
33 OT CG 0.27E+00 0.8 0.00001563 -47.7089752624 -4.06E-07
34 OT LS 0.24E+00 0.4 -47.7089755106
35 OT CG 0.24E+00 0.8 0.00001270 -47.7089755157 -2.53E-07
36 OT LS 0.24E+00 0.4 -47.7089756805
37 OT CG 0.24E+00 0.9 0.00001035 -47.7089756806 -1.65E-07
38 OT LS 0.25E+00 0.5 -47.7089757949
39 OT CG 0.25E+00 0.8 0.00000800 -47.7089757952 -1.15E-07
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -55.9999959620 0.0000040380
Core density on regular grids: 55.9992335002 -0.0007664998
Total charge density on r-space grids: -0.0007624618
Total charge density g-space grids: -0.0007624618
Overlap energy of the core charge distribution: 0.10191923351839
Self energy of the core charge distribution: -143.61189399397432
Core Hamiltonian energy: 40.86857517501443
Hartree energy: 72.94910611157788
Exchange-correlation energy: -18.01668232129036
Total energy: -47.70897579515398
outer SCF iter = 2 RMS gradient = 0.80E-05 energy = -47.7089757952
outer SCF loop converged in 2 iterations or 139 steps
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.65614265 -0.56850376 -0.51849735 -0.43706784
-0.43053420 -0.42591345 -0.41393475 -0.40665561
-0.37420023 -0.33572589 -0.28498438 -0.25588240
-0.24313310 -0.23375186 -0.21876717 -0.18604278
-0.17980789 -0.17561798 -0.16223906 -0.15601129
-0.15152653 -0.14240155 -0.12902764 -0.12822427
-0.12226921 -0.11458259 -0.10270273 -0.07859282
Fermi Energy [eV] : -2.138619
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 73 iterations
-0.08473799
HOMO - LUMO gap [eV] : -0.167219
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -47.708975869398131
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 4 0.000
MP_Bcast 141 0.001 5. 0.65
MP_Allreduce 457 0.001 17. 7.60
MP_Sync 23332 0.004
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2.4.0, the CP2K developers group (2013).
CP2K is freely available from http://www.cp2k.org/ .
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
http://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
http://dx.doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
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- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.006 89.614 89.614
qs_forces 1 2.0 0.020 0.020 89.185 89.185
qs_energies_scf 1 3.0 0.000 0.000 88.484 88.484
scf_env_do_scf 1 4.0 0.001 0.001 85.086 85.086
scf_env_do_scf_inner_loop 139 5.0 0.020 0.020 83.911 83.911
qs_ks_build_kohn_sham_matrix 140 7.0 0.076 0.076 42.705 42.705
qs_ks_update_qs_env 141 6.0 0.000 0.000 42.229 42.229
qs_rho_update_rho 140 6.0 0.001 0.001 40.651 40.651
calculate_rho_elec 140 7.0 16.199 16.199 40.650 40.650
fft_wrap_pw1pw2 1066 9.4 0.019 0.019 32.603 32.603
fft_wrap_pw1pw2_160 427 10.1 2.264 2.264 29.932 29.932
density_rs2pw 140 8.0 0.005 0.005 24.050 24.050
sum_up_and_integrate 71 8.0 0.556 0.556 20.439 20.439
fft3d_s 1067 11.4 20.116 20.116 20.137 20.137
integrate_v_rspace 71 9.0 13.208 13.208 19.883 19.883
qs_vxc_create 140 8.0 0.003 0.003 9.964 9.964
xc_rho_set_and_dset_create 140 10.0 0.010 0.010 9.116 9.116
xc_functional_eval 140 11.0 8.616 8.616 8.616 8.616
potential_pw2rs 71 10.0 0.025 0.025 6.658 6.658
xc_vxc_pw_create 71 9.0 0.431 0.431 5.454 5.454
pw_poisson_solve 140 8.0 3.195 3.195 5.133 5.133
pw_gather_s 640 11.2 5.110 5.110 5.110 5.110
pw_scatter_s 426 11.8 4.799 4.799 4.799 4.799
xc_exc_calc 69 9.0 0.414 0.414 4.507 4.507
pw_copy 844 9.8 3.734 3.734 3.734 3.734
cp_dbcsr_multiply_d 3181 9.5 0.008 0.008 3.083 3.083
dbcsr_multiply_anytype 3181 11.5 0.088 0.088 2.936 2.936
scf_post_calculation_gpw 1 4.0 0.000 0.000 2.886 2.886
qs_scf_loop_do_ot 139 6.0 0.000 0.000 2.354 2.354
pw_axpy 708 8.8 2.268 2.268 2.268 2.268
fft_wrap_pw1pw2_60 213 10.6 0.241 0.241 2.235 2.235
ot_scf_mini 139 7.0 0.019 0.019 1.995 1.995
pw_to_cube 2 6.0 1.866 1.866 1.866 1.866
dbcsr_mm_cannon_multiply 3181 12.5 0.052 0.052 1.540 1.540
dbcsr_mm_cannon_multiply_multre 3181 13.5 1.275 1.275 1.275 1.275
cp_dbcsr_mult_NS_NR 518 9.4 0.000 0.000 1.238 1.238
init_scf_loop 2 5.0 0.016 0.016 1.174 1.174
qs_scf_post_unocc_cubes 1 5.0 0.000 0.000 1.148 1.148
ot_mini 212 7.7 0.011 0.011 1.119 1.119
qs_scf_post_occ_cubes 1 5.0 0.000 0.000 1.094 1.094
rs_pw_transfer 854 9.6 0.016 0.016 0.924 0.924
qs_ot_get_derivative 107 8.7 0.000 0.000 0.881 0.881
pw_zero 142 9.0 0.657 0.657 0.657 0.657
make_lumo 1 5.0 0.000 0.000 0.636 0.636
ot_eigensolver 1 6.0 0.000 0.000 0.635 0.635
dbcsr_make_images 6253 12.5 0.011 0.011 0.583 0.583
make_images 6253 13.5 0.075 0.075 0.572 0.572
qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 0.507 0.507
qs_ot_get_p 216 7.6 0.001 0.001 0.480 0.480
rs_pw_transfer_RS2PW_160 143 10.0 0.476 0.476 0.476 0.476
cp_dbcsr_mult_NR_NS 708 10.4 0.003 0.003 0.469 0.469
qs_ot_get_derivative_diag 82 9.6 0.001 0.001 0.468 0.468
quickstep_create_force_env 1 2.0 0.000 0.000 0.418 0.418
rs_grid_zero 569 8.0 0.409 0.409 0.409 0.409
qs_init_subsys 1 3.0 0.002 0.002 0.409 0.409
pw_env_rebuild 1 7.0 0.000 0.000 0.403 0.403
pw_env_create 1 6.0 0.000 0.000 0.403 0.403
qs_env_rebuild_pw_env 1 5.0 0.000 0.000 0.403 0.403
qs_env_setup 1 4.0 0.000 0.000 0.403 0.403
cp_dbcsr_mult_TR_NR 537 10.6 0.001 0.001 0.391 0.391
pw_grid_setup 4 8.0 0.008 0.008 0.389 0.389
calculate_wavefunction 2 6.0 0.007 0.007 0.376 0.376
calculate_dm_sparse 140 7.0 0.001 0.001 0.362 0.362
fft_wrap_pw1pw2_20 213 10.6 0.026 0.026 0.343 0.343
cp_dbcsr_mult_NR_TR 141 9.0 0.000 0.000 0.342 0.342
pw_grid_sort 4 9.0 0.249 0.249 0.337 0.337
scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.325 0.325
init_scf_run 1 4.0 0.000 0.000 0.325 0.325
qs_ot_get_orbitals 214 7.6 0.000 0.000 0.288 0.288
dbcsr_create_new 52847 13.8 0.139 0.139 0.286 0.286
cp_dbcsr_mult_NS_NS 656 11.5 0.000 0.000 0.260 0.260
qs_ot_p2m_diag 168 8.6 0.010 0.010 0.253 0.253
rs_pw_transfer_PW2RS_160 72 11.9 0.250 0.250 0.250 0.250
dbcsr_make_images_dense 5501 12.8 0.023 0.023 0.230 0.230
apply_single 111 9.7 0.001 0.001 0.224 0.224
apply_preconditioner_dbcsr 111 8.7 0.000 0.000 0.224 0.224
make_dense 8165 13.8 0.064 0.064 0.212 0.212
make_images_data 6253 14.5 0.193 0.193 0.193 0.193
qs_ot_get_derivative_taylor 25 9.8 0.000 0.000 0.187 0.187
qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.183 0.183
build_core_hamiltonian_matrix_f 1 3.0 0.000 0.000 0.174 0.174
cp_dbcsr_mult_NS_TS 418 10.8 0.000 0.000 0.169 0.169
make_images_pack 6253 14.5 0.146 0.146 0.167 0.167
pw_scale 71 8.0 0.162 0.162 0.162 0.162
dbcsr_addto_index_array 270512 15.3 0.133 0.133 0.133 0.133
cp_dbcsr_copy 7849 11.1 0.007 0.007 0.127 0.127
make_dense_data 8165 14.8 0.100 0.100 0.121 0.121
matrix_match_sizes 3181 10.5 0.009 0.009 0.118 0.118
dbcsr_make_index_exist 52847 14.8 0.036 0.036 0.114 0.114
qs_env_update_s_mstruct 1 5.0 0.000 0.000 0.112 0.112
dbcsr_finalize 5604 12.7 0.019 0.019 0.106 0.106
calculate_rho_core 1 6.0 0.007 0.007 0.102 0.102
setup_buffer_matrices 12724 13.5 0.015 0.015 0.099 0.099
rs_pw_transfer_RS2PW_60 142 10.0 0.095 0.095 0.095 0.095
dbcsr_make_dense 2664 12.9 0.007 0.007 0.092 0.092
dbcsr_copy 8883 12.0 0.029 0.029 0.091 0.091
sort_shells 4 10.0 0.088 0.088 0.088 0.088
quick_finalize 9281 15.0 0.030 0.030 0.083 0.083
dbcsr_destroy 44874 13.0 0.064 0.064 0.082 0.082
dbcsr_make_undense 2664 12.9 0.047 0.047 0.079 0.079
build_kinetic_matrix 2 5.0 0.075 0.075 0.075 0.075
fft_wrap_pw1pw2_10 213 10.6 0.008 0.008 0.074 0.074
cp_dbcsr_syevd 168 9.6 0.006 0.006 0.073 0.073
make_preconditioner 2 7.0 0.007 0.007 0.071 0.071
prepare_preconditioner 2 6.0 0.000 0.000 0.071 0.071
build_core_hamiltonian_matrix 1 5.0 0.000 0.000 0.070 0.070
dbcsr_special_finalize 6253 14.5 0.010 0.010 0.066 0.066
cp_dbcsr_mult_TS_NS 164 11.6 0.000 0.000 0.065 0.065
build_overlap_matrix 2 5.0 0.061 0.061 0.061 0.061
internal_data_allocate 74277 14.7 0.060 0.060 0.060 0.060
qs_ot_p2m_taylor 48 8.8 0.002 0.002 0.060 0.060
make_full_inverse_cholesky 2 8.0 0.000 0.000 0.057 0.057
dbcsr_iterator_start 31794 14.6 0.046 0.046 0.056 0.056
build_core_ppl_forces 1 4.0 0.051 0.051 0.051 0.051
dbcsr_merge_all 2398 13.4 0.019 0.019 0.050 0.050
dbcsr_mm_multrec_init 3181 13.5 0.034 0.034 0.050 0.050
rs_pw_transfer_PW2RS_60 71 12.0 0.046 0.046 0.046 0.046
dbcsr_switch_data_area 28766 14.7 0.028 0.028 0.045 0.045
pw_grid_assign 4 9.0 0.043 0.043 0.043 0.043
internal_data_deallocate 74277 14.7 0.042 0.042 0.042 0.042
dbcsr_make_untransposed_blocks 3748 12.5 0.032 0.032 0.041 0.041
dbcsr_complete_redistribute 413 13.1 0.026 0.026 0.041 0.041
cp_dbcsr_complete_redistribute 413 12.1 0.000 0.000 0.041 0.041
cp_dbcsr_create_template 6513 12.5 0.001 0.001 0.036 0.036
dbcsr_new_transposed 1384 12.5 0.006 0.006 0.035 0.035
cp_dbcsr_add_d 1115 9.9 0.002 0.002 0.034 0.034
cp_fm_cholesky_invert 2 9.0 0.033 0.033 0.033 0.033
cp_fm_syevd_base 170 11.6 0.033 0.033 0.033 0.033
cp_fm_syevd 170 10.6 0.000 0.000 0.033 0.033
dbcsr_add_anytype 1115 11.9 0.013 0.013 0.032 0.032
dbcsr_add_d 1115 10.9 0.000 0.000 0.032 0.032
calculate_ecore 280 7.0 0.001 0.001 0.031 0.031
dbcsr_trace_a_b_d 782 9.3 0.031 0.031 0.031 0.031
cp_dbcsr_trace_ab_d 782 8.3 0.000 0.000 0.031 0.031
build_core_ppnl_forces 1 4.0 0.030 0.030 0.030 0.030
copy_dbcsr_to_fm 412 10.6 0.002 0.002 0.030 0.030
dbcsr_make_index_list 6253 12.5 0.021 0.021 0.027 0.027
dbcsr_iterator_stop 31794 14.6 0.026 0.026 0.026 0.026
dbcsr_add_wm_from_matrix 567 12.0 0.001 0.001 0.025 0.025
copy_fm_to_dbcsr 414 10.6 0.003 0.003 0.024 0.024
dbcsr_work_create 11679 13.7 0.016 0.016 0.024 0.024
dbcsr_fill_wm_from_matrix 567 13.0 0.013 0.013 0.023 0.023
dbcsr_sort_indices 11665 15.6 0.022 0.022 0.022 0.022
cp_dbcsr_sm_fm_multiply 6 7.2 0.000 0.000 0.022 0.022
build_core_ppl 1 6.0 0.022 0.022 0.022 0.022
cp_dbcsr_mult_NR_NR 39 9.9 0.000 0.000 0.021 0.021
get_fft_scratch 1067 12.4 0.021 0.021 0.021 0.021
setup_rec_index 6362 13.5 0.005 0.005 0.021 0.021
rs_pw_transfer_RS2PW_20 142 10.0 0.020 0.020 0.020 0.020
cp_dbcsr_sm_fm_multiply_core 6 8.2 0.000 0.000 0.020 0.020
dbcsr_make_dists_dense 2805 12.8 0.019 0.019 0.019 0.019
cp_dbcsr_release 7040 11.4 0.008 0.008 0.019 0.019
cp_fm_cholesky_decompose 6 8.2 0.019 0.019 0.019 0.019
qs_scf_loop_print 139 6.0 0.019 0.019 0.019 0.019
calculate_first_density_matrix 1 6.0 0.000 0.000 0.018 0.018
dbcsr_data_copyall 2054 12.2 0.018 0.018 0.018 0.018
dbcsr_index_prune_deleted 5501 13.8 0.011 0.011 0.017 0.017
dbcsr_make_index_local_row 6253 12.5 0.016 0.016 0.017 0.017
dbcsr_set_anytype 446 10.8 0.017 0.017 0.017 0.017
cp_dbcsr_finalize 511 10.7 0.000 0.000 0.017 0.017
cp_dbcsr_set_d 282 8.7 0.000 0.000 0.016 0.016
call_rec_sort_index 6352 14.5 0.016 0.016 0.016 0.016
write_mo_set_to_restart 139 6.0 0.015 0.015 0.015 0.015
dbcsr_get_local_vrows 29118 13.3 0.013 0.013 0.013 0.013
merge_index 2398 14.4 0.013 0.013 0.013 0.013
compute_max_radius 1 8.0 0.013 0.013 0.013 0.013
cp_dbcsr_transposed 124 10.7 0.000 0.000 0.012 0.012
dbcsr_mm_driver_outer_init 3181 14.5 0.011 0.011 0.011 0.011
rs_pw_transfer_PW2RS_20 71 12.0 0.010 0.010 0.010 0.010
dbcsr_get_global_vrow_map 18116 13.0 0.010 0.010 0.010 0.010
dbcsr_iterator_seek 31794 15.6 0.010 0.010 0.010 0.010
generate_qs_task_list 1 7.0 0.009 0.009 0.010 0.010
qs_create_task_list 1 6.0 0.000 0.000 0.010 0.010
ot_scf_init 2 6.0 0.000 0.000 0.010 0.010
make_basis_sm 2 6.5 0.000 0.000 0.009 0.009
dbcsr_data_copy_aa2 730 13.7 0.009 0.009 0.009 0.009
rs_pw_transfer_RS2PW_10 142 10.0 0.009 0.009 0.009 0.009
dbcsr_get_local_vcols 29118 13.3 0.009 0.009 0.009 0.009
transpose_index_local 1384 13.5 0.005 0.005 0.009 0.009
dbcsr_init_wm 11679 14.7 0.006 0.006 0.008 0.008
dbcsr_scale_by_vector_anytype 475 10.1 0.006 0.006 0.007 0.007
cp_dbcsr_scale_by_vector_d 475 9.1 0.000 0.000 0.007 0.007
dbcsr_mm_multrec_finalize 3181 13.5 0.007 0.007 0.007 0.007
dbcsr_get_global_vcol_map 18116 13.0 0.007 0.007 0.007 0.007
read_atomic_kind 1 4.0 0.004 0.004 0.007 0.007
read_atomic_kind_set 1 3.0 0.000 0.000 0.007 0.007
subspace_eigenvalues_ks_fm 2 6.0 0.000 0.000 0.007 0.007
cp_dbcsr_plus_fm_fm_t_native 2 7.0 0.000 0.000 0.006 0.006
make_mo_eig 1 5.0 0.000 0.000 0.006 0.006
dbcsr_redistribute 124 12.7 0.001 0.001 0.006 0.006
dbcsr_get_local_rows 5845 13.2 0.006 0.006 0.006 0.006
cp_dbcsr_iterator_start 543 10.6 0.002 0.002 0.005 0.005
build_core_ppnl 1 6.0 0.005 0.005 0.005 0.005
integrate_v_core_rspace 1 5.0 0.001 0.001 0.005 0.005
calculate_w_matrix_ot 1 5.0 0.000 0.000 0.004 0.004
qs_energies_compute_matrix_w 1 4.0 0.000 0.000 0.004 0.004
dbcsr_hadamard_product 164 11.6 0.002 0.002 0.004 0.004
cp_dbcsr_hadamard_product 164 10.6 0.000 0.000 0.004 0.004
cp_fm_upper_to_full 8 9.5 0.004 0.004 0.004 0.004
fill_hash_tables 3181 14.5 0.004 0.004 0.004 0.004
make_images_sizes 6253 14.5 0.004 0.004 0.004 0.004
dbcsr_get_local_cols 5845 13.2 0.004 0.004 0.004 0.004
cp_dbcsr_distribution 10293 11.5 0.004 0.004 0.004 0.004
pw_pool_give_back_pw 2759 9.7 0.004 0.004 0.004 0.004
cp_dbcsr_create_new 527 11.0 0.000 0.000 0.004 0.004
tree_to_linear_d 793 14.7 0.002 0.002 0.004 0.004
cp_dbcsr_deallocate_matrix 10 3.8 0.000 0.000 0.003 0.003
dbcsr_cholesky_invert 6 8.7 0.000 0.000 0.003 0.003
cp_fm_gemm 11 7.1 0.003 0.003 0.003 0.003
dbcsr_get_global_row_map 3181 12.5 0.003 0.003 0.003 0.003
cp_dbcsr_nfullrows_total 15905 11.1 0.003 0.003 0.003 0.003
dbcsr_get_data_size_used 5426 13.7 0.003 0.003 0.003 0.003
cp_fm_create 389 10.3 0.003 0.003 0.003 0.003
cp_dbcsr_init 7040 11.4 0.003 0.003 0.003 0.003
parser_read_line_low 2 5.0 0.003 0.003 0.003 0.003
cp_dbcsr_work_create 491 10.9 0.001 0.001 0.003 0.003
dbcsr_add_on_diag_anytype 96 10.8 0.000 0.000 0.002 0.002
cp_dbcsr_add_on_diag 96 9.8 0.000 0.000 0.002 0.002
cp_dbcsr_gershgorin_norm 216 8.6 0.002 0.002 0.002 0.002
make_full_kinetic 2 8.0 0.000 0.000 0.002 0.002
rs_pw_transfer_PW2RS_10 71 12.0 0.002 0.002 0.002 0.002
dbcsr_get_global_col_map 3181 12.5 0.002 0.002 0.002 0.002
cp_dbcsr_nfullcols_total 15905 11.1 0.002 0.002 0.002 0.002
dbcsr_scale_anytype 1153 12.8 0.002 0.002 0.002 0.002
topology_control 1 3.0 0.000 0.000 0.002 0.002
qs_scf_post_xray 1 5.0 0.001 0.001 0.001 0.001
make_basis_sv_dbcsr 2 7.0 0.000 0.000 0.001 0.001
write_mo_dependent_results 1 6.0 0.001 0.001 0.001 0.001
write_available_results 1 5.0 0.000 0.000 0.001 0.001
dbcsr_block_transpose_aa 385 12.9 0.001 0.001 0.001 0.001
dbcsr_set_block_pointer_any 1504 13.0 0.001 0.001 0.001 0.001
cp_fm_release 394 10.1 0.001 0.001 0.001 0.001
dbcsr_mm_cannon_multiply_metroc 6362 13.5 0.001 0.001 0.001 0.001
cp_dbcsr_get_info 2130 10.1 0.001 0.001 0.001 0.001
cp_fm_init_random 2 6.5 0.001 0.001 0.001 0.001
cp_dbcsr_iterator_stop 543 10.6 0.001 0.001 0.001 0.001
calculate_atom_restricted 1 9.0 0.001 0.001 0.001 0.001
calculate_atom 1 8.0 0.000 0.000 0.001 0.001
calculate_atomic_block_dm 1 7.0 0.000 0.000 0.001 0.001
wfi_extrapolate 1 6.0 0.001 0.001 0.001 0.001
calculate_ecore_efield 2 4.0 0.001 0.001 0.001 0.001
distribute_tasks 1 8.0 0.001 0.001 0.001 0.001
pw_pool_create_pw 2272 9.5 0.001 0.001 0.001 0.001
init_cube_info 4 8.0 0.001 0.001 0.001 0.001
pw_grid_distribute 4 9.0 0.001 0.001 0.001 0.001
scf_c_write_parameters 1 4.0 0.001 0.001 0.001 0.001
write_qs_control 1 4.0 0.001 0.001 0.001 0.001
scf_c_read_parameters 1 4.0 0.001 0.001 0.001 0.001
read_qs_section 1 4.0 0.001 0.001 0.001 0.001
check_generate_mol 1 7.0 0.001 0.001 0.001 0.001
topology_generate_bond_4 1 6.0 0.000 0.000 0.001 0.001
topology_generate_bond 1 5.0 0.000 0.000 0.001 0.001
connectivity_control 1 4.0 0.000 0.000 0.001 0.001
read_topology_section 1 4.0 0.001 0.001 0.001 0.001
dbcsr_get_conf_nstacks 3182 14.5 0.001 0.001 0.001 0.001
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2016-03-08 15:04:50.212
***** ** *** *** ** PROGRAM RAN ON kimiafmipaunesa
** **** ****** PROGRAM RAN BY kimiaunesa
***** ** ** ** ** PROGRAM PROCESS ID 5548
**** ** ******* ** PROGRAM STOPPED IN /home/kimiaunesa/Downloads
first result still not converged but second result is run converged. is that problem?
and value of HOMO-LUMO gap is negative. my lecture say if the value is negative can not be accurate. how can i make this value be positive?
by the way, is there something wrong of my out???
DBCSR| Multiplication stack size 1000
DBCSR| Multiplication size stacks 0
DBCSR| Use subcommunicators T
DBCSR| Use MPI combined types F
DBCSR| Use MPI memory allocation T
DBCSR| Use Communication thread T
DBCSR| Communication thread load 100
**** **** ****** ** PROGRAM STARTED AT 2016-03-08 15:03:20.514
***** ** *** *** ** PROGRAM STARTED ON kimiafmipaunesa
** **** ****** PROGRAM STARTED BY kimiaunesa
***** ** ** ** ** PROGRAM PROCESS ID 5548
**** ** ******* ** PROGRAM STARTED IN /home/kimiaunesa/Downloads
CP2K| version string: CP2K version 2.4.0
CP2K| source code revision number: 12993
CP2K| is freely available from http://www.cp2k.org/
CP2K| Program compiled at Sun Dec 22 03:52:45 UTC 2013
CP2K| Program compiled on komainu
CP2K| Program compiled for Linux-x86_64-gfortran
CP2K| Input file name withOTmethod.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name ./BASIS_MOLOPT
GLOBAL| Geminal file name BASIS_GEMINAL
GLOBAL| Potential file name ./POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name SiNT77Dd
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Run type ENERGY_FORCE
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level LOW
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 2037340 2037340 2037340 2037340
MEMORY| MemFree 350984 350984 350984 350984
MEMORY| Buffers 19056 19056 19056 19056
MEMORY| Cached 328184 328184 328184 328184
MEMORY| Slab 55256 55256 55256 55256
MEMORY| SReclaimable 30248 30248 30248 30248
MEMORY| MemLikelyFree 728472 728472 728472 728472
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
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** ####### ##### ## ##### ## ## #### ## ##### ## **
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K Developers Group (2000 - 2013) **
** **
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SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-05
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-05
max_scf 100
DIIS optimization
DIIS buffer length 3
step_size 5.00E-01
Number of electrons: 56
Number of occupied orbitals: 28
Number of molecular orbitals: 28
Number of orbital functions: 308
Number of independent orbital functions: 308
Extrapolation method: initial_guess
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : cholesky inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.00010000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 0.7 0.07404444 -41.5074835715 -4.15E+01
2 OT LS 0.14E+00 0.5 -44.6931805716
3 OT CG 0.14E+00 0.9 0.03749527 -44.6671323973 -3.16E+00
4 OT LS 0.23E+00 0.5 -45.8865777659
5 OT CG 0.23E+00 0.8 0.02684912 -46.1365749967 -1.47E+00
6 OT LS 0.19E+00 0.4 -46.7260580759
7 OT CG 0.19E+00 0.8 0.01861989 -46.7483298944 -6.12E-01
8 OT LS 0.22E+00 0.5 -47.0735511437
9 OT CG 0.22E+00 1.0 0.01337661 -47.0783241199 -3.30E-01
10 OT LS 0.23E+00 0.4 -47.2551889345
11 OT CG 0.23E+00 0.8 0.00990581 -47.2555084712 -1.77E-01
12 OT LS 0.28E+00 0.4 -47.3703740137
13 OT CG 0.28E+00 0.8 0.00817938 -47.3737541324 -1.18E-01
14 OT LS 0.29E+00 0.4 -47.4568180594
15 OT CG 0.29E+00 0.8 0.00708931 -47.4568676679 -8.31E-02
16 OT LS 0.26E+00 0.4 -47.5120651520
17 OT CG 0.26E+00 0.8 0.00588672 -47.5128662082 -5.60E-02
18 OT LS 0.25E+00 0.4 -47.5507774131
19 OT CG 0.25E+00 0.8 0.00498408 -47.5507900510 -3.79E-02
20 OT LS 0.27E+00 0.4 -47.5795999401
21 OT CG 0.27E+00 0.8 0.00428766 -47.5796845575 -2.89E-02
22 OT LS 0.30E+00 0.4 -47.6028426309
23 OT CG 0.30E+00 0.8 0.00363344 -47.6029981343 -2.33E-02
24 OT LS 0.29E+00 0.4 -47.6197299773
25 OT CG 0.29E+00 0.8 0.00325087 -47.6197301023 -1.67E-02
26 OT LS 0.27E+00 0.4 -47.6319015927
27 OT CG 0.27E+00 0.8 0.00286563 -47.6320066327 -1.23E-02
28 OT LS 0.31E+00 0.4 -47.6426685982
29 OT CG 0.31E+00 0.8 0.00267709 -47.6428136525 -1.08E-02
30 OT LS 0.28E+00 0.4 -47.6512454727
31 OT CG 0.28E+00 0.8 0.00237289 -47.6513441347 -8.53E-03
32 OT LS 0.28E+00 0.4 -47.6580867389
33 OT CG 0.28E+00 0.8 0.00213503 -47.6580869617 -6.74E-03
34 OT LS 0.35E+00 0.4 -47.6646250642
35 OT CG 0.35E+00 0.8 0.00208166 -47.6648870028 -6.80E-03
36 OT LS 0.34E+00 0.4 -47.6712677863
37 OT CG 0.34E+00 0.8 0.00208224 -47.6712694732 -6.38E-03
38 OT LS 0.28E+00 0.4 -47.6762271893
39 OT CG 0.28E+00 0.8 0.00199653 -47.6764944235 -5.22E-03
40 OT LS 0.29E+00 0.4 -47.6814843963
41 OT CG 0.29E+00 0.8 0.00186078 -47.6814913594 -5.00E-03
42 OT LS 0.32E+00 0.4 -47.6861790108
43 OT CG 0.32E+00 0.8 0.00168456 -47.6862068834 -4.72E-03
44 OT LS 0.33E+00 0.4 -47.6902333082
45 OT CG 0.33E+00 0.8 0.00158222 -47.6902403275 -4.03E-03
46 OT LS 0.27E+00 0.4 -47.6929474325
47 OT CG 0.27E+00 0.8 0.00141051 -47.6931145556 -2.87E-03
48 OT LS 0.29E+00 0.4 -47.6955569339
49 OT CG 0.29E+00 0.8 0.00123671 -47.6955686950 -2.45E-03
50 OT LS 0.30E+00 0.4 -47.6975606676
51 OT CG 0.30E+00 0.8 0.00115749 -47.6975667627 -2.00E-03
52 OT LS 0.30E+00 0.4 -47.6992823339
53 OT CG 0.30E+00 0.8 0.00104284 -47.6992829536 -1.72E-03
54 OT LS 0.31E+00 0.4 -47.7007435754
55 OT CG 0.31E+00 0.8 0.00095916 -47.7007469945 -1.46E-03
56 OT LS 0.30E+00 0.4 -47.7019500761
57 OT CG 0.30E+00 0.8 0.00090972 -47.7019510028 -1.20E-03
58 OT LS 0.29E+00 0.4 -47.7029687432
59 OT CG 0.29E+00 0.8 0.00084119 -47.7029725720 -1.02E-03
60 OT LS 0.31E+00 0.4 -47.7039141256
61 OT CG 0.31E+00 0.8 0.00079929 -47.7039199779 -9.47E-04
62 OT LS 0.31E+00 0.4 -47.7047812248
63 OT CG 0.31E+00 0.8 0.00074819 -47.7047812628 -8.61E-04
64 OT LS 0.31E+00 0.4 -47.7055225190
65 OT CG 0.31E+00 0.8 0.00068894 -47.7055227463 -7.41E-04
66 OT LS 0.29E+00 0.4 -47.7061257060
67 OT CG 0.29E+00 0.8 0.00063286 -47.7061267858 -6.04E-04
68 OT LS 0.28E+00 0.4 -47.7066165506
69 OT CG 0.28E+00 0.8 0.00057619 -47.7066172432 -4.90E-04
70 OT LS 0.29E+00 0.4 -47.7070280441
71 OT CG 0.29E+00 0.8 0.00050490 -47.7070280780 -4.11E-04
72 OT LS 0.32E+00 0.4 -47.7073718124
73 OT CG 0.32E+00 0.8 0.00045896 -47.7073746228 -3.47E-04
74 OT LS 0.29E+00 0.4 -47.7076348050
75 OT CG 0.29E+00 0.8 0.00042595 -47.7076370091 -2.62E-04
76 OT LS 0.29E+00 0.4 -47.7078604494
77 OT CG 0.29E+00 0.8 0.00038158 -47.7078604786 -2.23E-04
78 OT LS 0.31E+00 0.4 -47.7080513075
79 OT CG 0.31E+00 0.8 0.00035095 -47.7080520818 -1.92E-04
80 OT LS 0.29E+00 0.4 -47.7082065189
81 OT CG 0.29E+00 0.8 0.00031260 -47.7082068589 -1.55E-04
82 OT LS 0.29E+00 0.4 -47.7083300205
83 OT CG 0.29E+00 0.8 0.00028611 -47.7083300213 -1.23E-04
84 OT LS 0.28E+00 0.4 -47.7084290860
85 OT CG 0.28E+00 0.8 0.00024937 -47.7084292432 -9.92E-05
86 OT LS 0.30E+00 0.4 -47.7085099626
87 OT CG 0.30E+00 0.8 0.00022497 -47.7085103691 -8.11E-05
88 OT LS 0.29E+00 0.4 -47.7085743360
89 OT CG 0.29E+00 0.8 0.00020233 -47.7085743984 -6.40E-05
90 OT LS 0.28E+00 0.4 -47.7086245267
91 OT CG 0.28E+00 0.8 0.00018547 -47.7086245785 -5.02E-05
92 OT LS 0.30E+00 0.4 -47.7086684309
93 OT CG 0.30E+00 0.8 0.00016763 -47.7086685012 -4.39E-05
94 OT LS 0.30E+00 0.4 -47.7087052414
95 OT CG 0.30E+00 0.8 0.00015375 -47.7087052626 -3.68E-05
96 OT LS 0.29E+00 0.4 -47.7087351131
97 OT CG 0.29E+00 0.8 0.00013654 -47.7087351495 -2.99E-05
98 OT LS 0.30E+00 0.4 -47.7087589601
99 OT CG 0.30E+00 0.8 0.00012513 -47.7087589626 -2.38E-05
100 OT LS 0.29E+00 0.4 -47.7087782371
*** SCF run NOT converged ***
Electronic density on regular grids: -55.9999959549 0.0000040451
Core density on regular grids: 55.9992335002 -0.0007664998
Total charge density on r-space grids: -0.0007624547
Total charge density g-space grids: -0.0007624547
Overlap energy of the core charge distribution: 0.10191923351839
Self energy of the core charge distribution: -143.61189399397432
Core Hamiltonian energy: 40.86423685761076
Hartree energy: 72.95311806125856
Exchange-correlation energy: -18.01615839547864
Total energy: -47.70877823706523
outer SCF iter = 1 RMS gradient = 0.13E-03 energy = -47.7087782371
----------------------------------- OT ---------------------------------------
Allowing for rotations: F
Optimizing orbital energies: F
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : cholesky inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000
energy_gap : 0.00010000
eps_taylor : 0.10000E-15
max_taylor : 4
mixed_precision : F
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 1.2 0.00021854 -47.7087782626 -1.93E-05
2 OT LS 0.29E+00 0.4 -47.7088239378
3 OT CG 0.29E+00 0.8 0.00022628 -47.7088375138 -5.93E-05
4 OT LS 0.20E+00 0.4 -47.7088730333
5 OT CG 0.20E+00 0.8 0.00016434 -47.7088816073 -4.41E-05
6 OT LS 0.29E+00 0.4 -47.7089118992
7 OT CG 0.29E+00 0.8 0.00012750 -47.7089149543 -3.33E-05
8 OT LS 0.24E+00 0.4 -47.7089314427
9 OT CG 0.24E+00 0.8 0.00009299 -47.7089319859 -1.70E-05
10 OT LS 0.30E+00 0.4 -47.7089427423
11 OT CG 0.30E+00 0.8 0.00008330 -47.7089431341 -1.11E-05
12 OT LS 0.29E+00 0.4 -47.7089517887
13 OT CG 0.29E+00 0.8 0.00007053 -47.7089517979 -8.66E-06
14 OT LS 0.29E+00 0.4 -47.7089579402
15 OT CG 0.29E+00 0.8 0.00006081 -47.7089579410 -6.14E-06
16 OT LS 0.29E+00 0.4 -47.7089624926
17 OT CG 0.29E+00 0.8 0.00005061 -47.7089624926 -4.55E-06
18 OT LS 0.31E+00 0.4 -47.7089659226
19 OT CG 0.31E+00 0.8 0.00004707 -47.7089659494 -3.46E-06
20 OT LS 0.30E+00 0.4 -47.7089687868
21 OT CG 0.30E+00 0.8 0.00004107 -47.7089687942 -2.84E-06
22 OT LS 0.29E+00 0.4 -47.7089708861
23 OT CG 0.29E+00 0.8 0.00003484 -47.7089708885 -2.09E-06
24 OT LS 0.28E+00 0.4 -47.7089723509
25 OT CG 0.28E+00 0.8 0.00003111 -47.7089723521 -1.46E-06
26 OT LS 0.27E+00 0.4 -47.7089734727
27 OT CG 0.27E+00 0.8 0.00002511 -47.7089734745 -1.12E-06
28 OT LS 0.29E+00 0.4 -47.7089742656
29 OT CG 0.29E+00 0.8 0.00002095 -47.7089742709 -7.96E-07
30 OT LS 0.31E+00 0.4 -47.7089748549
31 OT CG 0.31E+00 0.8 0.00001852 -47.7089748566 -5.86E-07
32 OT LS 0.27E+00 0.4 -47.7089752558
33 OT CG 0.27E+00 0.8 0.00001563 -47.7089752624 -4.06E-07
34 OT LS 0.24E+00 0.4 -47.7089755106
35 OT CG 0.24E+00 0.8 0.00001270 -47.7089755157 -2.53E-07
36 OT LS 0.24E+00 0.4 -47.7089756805
37 OT CG 0.24E+00 0.9 0.00001035 -47.7089756806 -1.65E-07
38 OT LS 0.25E+00 0.5 -47.7089757949
39 OT CG 0.25E+00 0.8 0.00000800 -47.7089757952 -1.15E-07
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -55.9999959620 0.0000040380
Core density on regular grids: 55.9992335002 -0.0007664998
Total charge density on r-space grids: -0.0007624618
Total charge density g-space grids: -0.0007624618
Overlap energy of the core charge distribution: 0.10191923351839
Self energy of the core charge distribution: -143.61189399397432
Core Hamiltonian energy: 40.86857517501443
Hartree energy: 72.94910611157788
Exchange-correlation energy: -18.01668232129036
Total energy: -47.70897579515398
outer SCF iter = 2 RMS gradient = 0.80E-05 energy = -47.7089757952
outer SCF loop converged in 2 iterations or 139 steps
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.65614265 -0.56850376 -0.51849735 -0.43706784
-0.43053420 -0.42591345 -0.41393475 -0.40665561
-0.37420023 -0.33572589 -0.28498438 -0.25588240
-0.24313310 -0.23375186 -0.21876717 -0.18604278
-0.17980789 -0.17561798 -0.16223906 -0.15601129
-0.15152653 -0.14240155 -0.12902764 -0.12822427
-0.12226921 -0.11458259 -0.10270273 -0.07859282
Fermi Energy [eV] : -2.138619
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 73 iterations
-0.08473799
HOMO - LUMO gap [eV] : -0.167219
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -47.708975869398131
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 4 0.000
MP_Bcast 141 0.001 5. 0.65
MP_Allreduce 457 0.001 17. 7.60
MP_Sync 23332 0.004
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2.4.0, the CP2K developers group (2013).
CP2K is freely available from http://www.cp2k.org/ .
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
http://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
http://dx.doi.org/10.1007/s00214-005-0655-y
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
http://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
http://dx.doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
http://dx.doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
http://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.006 89.614 89.614
qs_forces 1 2.0 0.020 0.020 89.185 89.185
qs_energies_scf 1 3.0 0.000 0.000 88.484 88.484
scf_env_do_scf 1 4.0 0.001 0.001 85.086 85.086
scf_env_do_scf_inner_loop 139 5.0 0.020 0.020 83.911 83.911
qs_ks_build_kohn_sham_matrix 140 7.0 0.076 0.076 42.705 42.705
qs_ks_update_qs_env 141 6.0 0.000 0.000 42.229 42.229
qs_rho_update_rho 140 6.0 0.001 0.001 40.651 40.651
calculate_rho_elec 140 7.0 16.199 16.199 40.650 40.650
fft_wrap_pw1pw2 1066 9.4 0.019 0.019 32.603 32.603
fft_wrap_pw1pw2_160 427 10.1 2.264 2.264 29.932 29.932
density_rs2pw 140 8.0 0.005 0.005 24.050 24.050
sum_up_and_integrate 71 8.0 0.556 0.556 20.439 20.439
fft3d_s 1067 11.4 20.116 20.116 20.137 20.137
integrate_v_rspace 71 9.0 13.208 13.208 19.883 19.883
qs_vxc_create 140 8.0 0.003 0.003 9.964 9.964
xc_rho_set_and_dset_create 140 10.0 0.010 0.010 9.116 9.116
xc_functional_eval 140 11.0 8.616 8.616 8.616 8.616
potential_pw2rs 71 10.0 0.025 0.025 6.658 6.658
xc_vxc_pw_create 71 9.0 0.431 0.431 5.454 5.454
pw_poisson_solve 140 8.0 3.195 3.195 5.133 5.133
pw_gather_s 640 11.2 5.110 5.110 5.110 5.110
pw_scatter_s 426 11.8 4.799 4.799 4.799 4.799
xc_exc_calc 69 9.0 0.414 0.414 4.507 4.507
pw_copy 844 9.8 3.734 3.734 3.734 3.734
cp_dbcsr_multiply_d 3181 9.5 0.008 0.008 3.083 3.083
dbcsr_multiply_anytype 3181 11.5 0.088 0.088 2.936 2.936
scf_post_calculation_gpw 1 4.0 0.000 0.000 2.886 2.886
qs_scf_loop_do_ot 139 6.0 0.000 0.000 2.354 2.354
pw_axpy 708 8.8 2.268 2.268 2.268 2.268
fft_wrap_pw1pw2_60 213 10.6 0.241 0.241 2.235 2.235
ot_scf_mini 139 7.0 0.019 0.019 1.995 1.995
pw_to_cube 2 6.0 1.866 1.866 1.866 1.866
dbcsr_mm_cannon_multiply 3181 12.5 0.052 0.052 1.540 1.540
dbcsr_mm_cannon_multiply_multre 3181 13.5 1.275 1.275 1.275 1.275
cp_dbcsr_mult_NS_NR 518 9.4 0.000 0.000 1.238 1.238
init_scf_loop 2 5.0 0.016 0.016 1.174 1.174
qs_scf_post_unocc_cubes 1 5.0 0.000 0.000 1.148 1.148
ot_mini 212 7.7 0.011 0.011 1.119 1.119
qs_scf_post_occ_cubes 1 5.0 0.000 0.000 1.094 1.094
rs_pw_transfer 854 9.6 0.016 0.016 0.924 0.924
qs_ot_get_derivative 107 8.7 0.000 0.000 0.881 0.881
pw_zero 142 9.0 0.657 0.657 0.657 0.657
make_lumo 1 5.0 0.000 0.000 0.636 0.636
ot_eigensolver 1 6.0 0.000 0.000 0.635 0.635
dbcsr_make_images 6253 12.5 0.011 0.011 0.583 0.583
make_images 6253 13.5 0.075 0.075 0.572 0.572
qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 0.507 0.507
qs_ot_get_p 216 7.6 0.001 0.001 0.480 0.480
rs_pw_transfer_RS2PW_160 143 10.0 0.476 0.476 0.476 0.476
cp_dbcsr_mult_NR_NS 708 10.4 0.003 0.003 0.469 0.469
qs_ot_get_derivative_diag 82 9.6 0.001 0.001 0.468 0.468
quickstep_create_force_env 1 2.0 0.000 0.000 0.418 0.418
rs_grid_zero 569 8.0 0.409 0.409 0.409 0.409
qs_init_subsys 1 3.0 0.002 0.002 0.409 0.409
pw_env_rebuild 1 7.0 0.000 0.000 0.403 0.403
pw_env_create 1 6.0 0.000 0.000 0.403 0.403
qs_env_rebuild_pw_env 1 5.0 0.000 0.000 0.403 0.403
qs_env_setup 1 4.0 0.000 0.000 0.403 0.403
cp_dbcsr_mult_TR_NR 537 10.6 0.001 0.001 0.391 0.391
pw_grid_setup 4 8.0 0.008 0.008 0.389 0.389
calculate_wavefunction 2 6.0 0.007 0.007 0.376 0.376
calculate_dm_sparse 140 7.0 0.001 0.001 0.362 0.362
fft_wrap_pw1pw2_20 213 10.6 0.026 0.026 0.343 0.343
cp_dbcsr_mult_NR_TR 141 9.0 0.000 0.000 0.342 0.342
pw_grid_sort 4 9.0 0.249 0.249 0.337 0.337
scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.325 0.325
init_scf_run 1 4.0 0.000 0.000 0.325 0.325
qs_ot_get_orbitals 214 7.6 0.000 0.000 0.288 0.288
dbcsr_create_new 52847 13.8 0.139 0.139 0.286 0.286
cp_dbcsr_mult_NS_NS 656 11.5 0.000 0.000 0.260 0.260
qs_ot_p2m_diag 168 8.6 0.010 0.010 0.253 0.253
rs_pw_transfer_PW2RS_160 72 11.9 0.250 0.250 0.250 0.250
dbcsr_make_images_dense 5501 12.8 0.023 0.023 0.230 0.230
apply_single 111 9.7 0.001 0.001 0.224 0.224
apply_preconditioner_dbcsr 111 8.7 0.000 0.000 0.224 0.224
make_dense 8165 13.8 0.064 0.064 0.212 0.212
make_images_data 6253 14.5 0.193 0.193 0.193 0.193
qs_ot_get_derivative_taylor 25 9.8 0.000 0.000 0.187 0.187
qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.183 0.183
build_core_hamiltonian_matrix_f 1 3.0 0.000 0.000 0.174 0.174
cp_dbcsr_mult_NS_TS 418 10.8 0.000 0.000 0.169 0.169
make_images_pack 6253 14.5 0.146 0.146 0.167 0.167
pw_scale 71 8.0 0.162 0.162 0.162 0.162
dbcsr_addto_index_array 270512 15.3 0.133 0.133 0.133 0.133
cp_dbcsr_copy 7849 11.1 0.007 0.007 0.127 0.127
make_dense_data 8165 14.8 0.100 0.100 0.121 0.121
matrix_match_sizes 3181 10.5 0.009 0.009 0.118 0.118
dbcsr_make_index_exist 52847 14.8 0.036 0.036 0.114 0.114
qs_env_update_s_mstruct 1 5.0 0.000 0.000 0.112 0.112
dbcsr_finalize 5604 12.7 0.019 0.019 0.106 0.106
calculate_rho_core 1 6.0 0.007 0.007 0.102 0.102
setup_buffer_matrices 12724 13.5 0.015 0.015 0.099 0.099
rs_pw_transfer_RS2PW_60 142 10.0 0.095 0.095 0.095 0.095
dbcsr_make_dense 2664 12.9 0.007 0.007 0.092 0.092
dbcsr_copy 8883 12.0 0.029 0.029 0.091 0.091
sort_shells 4 10.0 0.088 0.088 0.088 0.088
quick_finalize 9281 15.0 0.030 0.030 0.083 0.083
dbcsr_destroy 44874 13.0 0.064 0.064 0.082 0.082
dbcsr_make_undense 2664 12.9 0.047 0.047 0.079 0.079
build_kinetic_matrix 2 5.0 0.075 0.075 0.075 0.075
fft_wrap_pw1pw2_10 213 10.6 0.008 0.008 0.074 0.074
cp_dbcsr_syevd 168 9.6 0.006 0.006 0.073 0.073
make_preconditioner 2 7.0 0.007 0.007 0.071 0.071
prepare_preconditioner 2 6.0 0.000 0.000 0.071 0.071
build_core_hamiltonian_matrix 1 5.0 0.000 0.000 0.070 0.070
dbcsr_special_finalize 6253 14.5 0.010 0.010 0.066 0.066
cp_dbcsr_mult_TS_NS 164 11.6 0.000 0.000 0.065 0.065
build_overlap_matrix 2 5.0 0.061 0.061 0.061 0.061
internal_data_allocate 74277 14.7 0.060 0.060 0.060 0.060
qs_ot_p2m_taylor 48 8.8 0.002 0.002 0.060 0.060
make_full_inverse_cholesky 2 8.0 0.000 0.000 0.057 0.057
dbcsr_iterator_start 31794 14.6 0.046 0.046 0.056 0.056
build_core_ppl_forces 1 4.0 0.051 0.051 0.051 0.051
dbcsr_merge_all 2398 13.4 0.019 0.019 0.050 0.050
dbcsr_mm_multrec_init 3181 13.5 0.034 0.034 0.050 0.050
rs_pw_transfer_PW2RS_60 71 12.0 0.046 0.046 0.046 0.046
dbcsr_switch_data_area 28766 14.7 0.028 0.028 0.045 0.045
pw_grid_assign 4 9.0 0.043 0.043 0.043 0.043
internal_data_deallocate 74277 14.7 0.042 0.042 0.042 0.042
dbcsr_make_untransposed_blocks 3748 12.5 0.032 0.032 0.041 0.041
dbcsr_complete_redistribute 413 13.1 0.026 0.026 0.041 0.041
cp_dbcsr_complete_redistribute 413 12.1 0.000 0.000 0.041 0.041
cp_dbcsr_create_template 6513 12.5 0.001 0.001 0.036 0.036
dbcsr_new_transposed 1384 12.5 0.006 0.006 0.035 0.035
cp_dbcsr_add_d 1115 9.9 0.002 0.002 0.034 0.034
cp_fm_cholesky_invert 2 9.0 0.033 0.033 0.033 0.033
cp_fm_syevd_base 170 11.6 0.033 0.033 0.033 0.033
cp_fm_syevd 170 10.6 0.000 0.000 0.033 0.033
dbcsr_add_anytype 1115 11.9 0.013 0.013 0.032 0.032
dbcsr_add_d 1115 10.9 0.000 0.000 0.032 0.032
calculate_ecore 280 7.0 0.001 0.001 0.031 0.031
dbcsr_trace_a_b_d 782 9.3 0.031 0.031 0.031 0.031
cp_dbcsr_trace_ab_d 782 8.3 0.000 0.000 0.031 0.031
build_core_ppnl_forces 1 4.0 0.030 0.030 0.030 0.030
copy_dbcsr_to_fm 412 10.6 0.002 0.002 0.030 0.030
dbcsr_make_index_list 6253 12.5 0.021 0.021 0.027 0.027
dbcsr_iterator_stop 31794 14.6 0.026 0.026 0.026 0.026
dbcsr_add_wm_from_matrix 567 12.0 0.001 0.001 0.025 0.025
copy_fm_to_dbcsr 414 10.6 0.003 0.003 0.024 0.024
dbcsr_work_create 11679 13.7 0.016 0.016 0.024 0.024
dbcsr_fill_wm_from_matrix 567 13.0 0.013 0.013 0.023 0.023
dbcsr_sort_indices 11665 15.6 0.022 0.022 0.022 0.022
cp_dbcsr_sm_fm_multiply 6 7.2 0.000 0.000 0.022 0.022
build_core_ppl 1 6.0 0.022 0.022 0.022 0.022
cp_dbcsr_mult_NR_NR 39 9.9 0.000 0.000 0.021 0.021
get_fft_scratch 1067 12.4 0.021 0.021 0.021 0.021
setup_rec_index 6362 13.5 0.005 0.005 0.021 0.021
rs_pw_transfer_RS2PW_20 142 10.0 0.020 0.020 0.020 0.020
cp_dbcsr_sm_fm_multiply_core 6 8.2 0.000 0.000 0.020 0.020
dbcsr_make_dists_dense 2805 12.8 0.019 0.019 0.019 0.019
cp_dbcsr_release 7040 11.4 0.008 0.008 0.019 0.019
cp_fm_cholesky_decompose 6 8.2 0.019 0.019 0.019 0.019
qs_scf_loop_print 139 6.0 0.019 0.019 0.019 0.019
calculate_first_density_matrix 1 6.0 0.000 0.000 0.018 0.018
dbcsr_data_copyall 2054 12.2 0.018 0.018 0.018 0.018
dbcsr_index_prune_deleted 5501 13.8 0.011 0.011 0.017 0.017
dbcsr_make_index_local_row 6253 12.5 0.016 0.016 0.017 0.017
dbcsr_set_anytype 446 10.8 0.017 0.017 0.017 0.017
cp_dbcsr_finalize 511 10.7 0.000 0.000 0.017 0.017
cp_dbcsr_set_d 282 8.7 0.000 0.000 0.016 0.016
call_rec_sort_index 6352 14.5 0.016 0.016 0.016 0.016
write_mo_set_to_restart 139 6.0 0.015 0.015 0.015 0.015
dbcsr_get_local_vrows 29118 13.3 0.013 0.013 0.013 0.013
merge_index 2398 14.4 0.013 0.013 0.013 0.013
compute_max_radius 1 8.0 0.013 0.013 0.013 0.013
cp_dbcsr_transposed 124 10.7 0.000 0.000 0.012 0.012
dbcsr_mm_driver_outer_init 3181 14.5 0.011 0.011 0.011 0.011
rs_pw_transfer_PW2RS_20 71 12.0 0.010 0.010 0.010 0.010
dbcsr_get_global_vrow_map 18116 13.0 0.010 0.010 0.010 0.010
dbcsr_iterator_seek 31794 15.6 0.010 0.010 0.010 0.010
generate_qs_task_list 1 7.0 0.009 0.009 0.010 0.010
qs_create_task_list 1 6.0 0.000 0.000 0.010 0.010
ot_scf_init 2 6.0 0.000 0.000 0.010 0.010
make_basis_sm 2 6.5 0.000 0.000 0.009 0.009
dbcsr_data_copy_aa2 730 13.7 0.009 0.009 0.009 0.009
rs_pw_transfer_RS2PW_10 142 10.0 0.009 0.009 0.009 0.009
dbcsr_get_local_vcols 29118 13.3 0.009 0.009 0.009 0.009
transpose_index_local 1384 13.5 0.005 0.005 0.009 0.009
dbcsr_init_wm 11679 14.7 0.006 0.006 0.008 0.008
dbcsr_scale_by_vector_anytype 475 10.1 0.006 0.006 0.007 0.007
cp_dbcsr_scale_by_vector_d 475 9.1 0.000 0.000 0.007 0.007
dbcsr_mm_multrec_finalize 3181 13.5 0.007 0.007 0.007 0.007
dbcsr_get_global_vcol_map 18116 13.0 0.007 0.007 0.007 0.007
read_atomic_kind 1 4.0 0.004 0.004 0.007 0.007
read_atomic_kind_set 1 3.0 0.000 0.000 0.007 0.007
subspace_eigenvalues_ks_fm 2 6.0 0.000 0.000 0.007 0.007
cp_dbcsr_plus_fm_fm_t_native 2 7.0 0.000 0.000 0.006 0.006
make_mo_eig 1 5.0 0.000 0.000 0.006 0.006
dbcsr_redistribute 124 12.7 0.001 0.001 0.006 0.006
dbcsr_get_local_rows 5845 13.2 0.006 0.006 0.006 0.006
cp_dbcsr_iterator_start 543 10.6 0.002 0.002 0.005 0.005
build_core_ppnl 1 6.0 0.005 0.005 0.005 0.005
integrate_v_core_rspace 1 5.0 0.001 0.001 0.005 0.005
calculate_w_matrix_ot 1 5.0 0.000 0.000 0.004 0.004
qs_energies_compute_matrix_w 1 4.0 0.000 0.000 0.004 0.004
dbcsr_hadamard_product 164 11.6 0.002 0.002 0.004 0.004
cp_dbcsr_hadamard_product 164 10.6 0.000 0.000 0.004 0.004
cp_fm_upper_to_full 8 9.5 0.004 0.004 0.004 0.004
fill_hash_tables 3181 14.5 0.004 0.004 0.004 0.004
make_images_sizes 6253 14.5 0.004 0.004 0.004 0.004
dbcsr_get_local_cols 5845 13.2 0.004 0.004 0.004 0.004
cp_dbcsr_distribution 10293 11.5 0.004 0.004 0.004 0.004
pw_pool_give_back_pw 2759 9.7 0.004 0.004 0.004 0.004
cp_dbcsr_create_new 527 11.0 0.000 0.000 0.004 0.004
tree_to_linear_d 793 14.7 0.002 0.002 0.004 0.004
cp_dbcsr_deallocate_matrix 10 3.8 0.000 0.000 0.003 0.003
dbcsr_cholesky_invert 6 8.7 0.000 0.000 0.003 0.003
cp_fm_gemm 11 7.1 0.003 0.003 0.003 0.003
dbcsr_get_global_row_map 3181 12.5 0.003 0.003 0.003 0.003
cp_dbcsr_nfullrows_total 15905 11.1 0.003 0.003 0.003 0.003
dbcsr_get_data_size_used 5426 13.7 0.003 0.003 0.003 0.003
cp_fm_create 389 10.3 0.003 0.003 0.003 0.003
cp_dbcsr_init 7040 11.4 0.003 0.003 0.003 0.003
parser_read_line_low 2 5.0 0.003 0.003 0.003 0.003
cp_dbcsr_work_create 491 10.9 0.001 0.001 0.003 0.003
dbcsr_add_on_diag_anytype 96 10.8 0.000 0.000 0.002 0.002
cp_dbcsr_add_on_diag 96 9.8 0.000 0.000 0.002 0.002
cp_dbcsr_gershgorin_norm 216 8.6 0.002 0.002 0.002 0.002
make_full_kinetic 2 8.0 0.000 0.000 0.002 0.002
rs_pw_transfer_PW2RS_10 71 12.0 0.002 0.002 0.002 0.002
dbcsr_get_global_col_map 3181 12.5 0.002 0.002 0.002 0.002
cp_dbcsr_nfullcols_total 15905 11.1 0.002 0.002 0.002 0.002
dbcsr_scale_anytype 1153 12.8 0.002 0.002 0.002 0.002
topology_control 1 3.0 0.000 0.000 0.002 0.002
qs_scf_post_xray 1 5.0 0.001 0.001 0.001 0.001
make_basis_sv_dbcsr 2 7.0 0.000 0.000 0.001 0.001
write_mo_dependent_results 1 6.0 0.001 0.001 0.001 0.001
write_available_results 1 5.0 0.000 0.000 0.001 0.001
dbcsr_block_transpose_aa 385 12.9 0.001 0.001 0.001 0.001
dbcsr_set_block_pointer_any 1504 13.0 0.001 0.001 0.001 0.001
cp_fm_release 394 10.1 0.001 0.001 0.001 0.001
dbcsr_mm_cannon_multiply_metroc 6362 13.5 0.001 0.001 0.001 0.001
cp_dbcsr_get_info 2130 10.1 0.001 0.001 0.001 0.001
cp_fm_init_random 2 6.5 0.001 0.001 0.001 0.001
cp_dbcsr_iterator_stop 543 10.6 0.001 0.001 0.001 0.001
calculate_atom_restricted 1 9.0 0.001 0.001 0.001 0.001
calculate_atom 1 8.0 0.000 0.000 0.001 0.001
calculate_atomic_block_dm 1 7.0 0.000 0.000 0.001 0.001
wfi_extrapolate 1 6.0 0.001 0.001 0.001 0.001
calculate_ecore_efield 2 4.0 0.001 0.001 0.001 0.001
distribute_tasks 1 8.0 0.001 0.001 0.001 0.001
pw_pool_create_pw 2272 9.5 0.001 0.001 0.001 0.001
init_cube_info 4 8.0 0.001 0.001 0.001 0.001
pw_grid_distribute 4 9.0 0.001 0.001 0.001 0.001
scf_c_write_parameters 1 4.0 0.001 0.001 0.001 0.001
write_qs_control 1 4.0 0.001 0.001 0.001 0.001
scf_c_read_parameters 1 4.0 0.001 0.001 0.001 0.001
read_qs_section 1 4.0 0.001 0.001 0.001 0.001
check_generate_mol 1 7.0 0.001 0.001 0.001 0.001
topology_generate_bond_4 1 6.0 0.000 0.000 0.001 0.001
topology_generate_bond 1 5.0 0.000 0.000 0.001 0.001
connectivity_control 1 4.0 0.000 0.000 0.001 0.001
read_topology_section 1 4.0 0.001 0.001 0.001 0.001
dbcsr_get_conf_nstacks 3182 14.5 0.001 0.001 0.001 0.001
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2016-03-08 15:04:50.212
***** ** *** *** ** PROGRAM RAN ON kimiafmipaunesa
** **** ****** PROGRAM RAN BY kimiaunesa
***** ** ** ** ** PROGRAM PROCESS ID 5548
**** ** ******* ** PROGRAM STOPPED IN /home/kimiaunesa/Downloads
Rizwan Nabi
Mar 8, 2016, 11:09:32 PM3/8/16
to cp...@googlegroups.com
Hi Cindy Putri Arinta
Sorry, I do not have any idea regarding the negative value of HOMO-LUMO gap. Moreover SCF may not be always converged after each
run but in the end you should get SCF converged. It looks fine to me.
Regards
Rizwan
Cindy Putri Arinta
Mar 9, 2016, 3:32:37 AM3/9/16
to cp...@googlegroups.com
Ok mr. Rizwan Nabi
Thank you very much, you have helped me. I will learn again again and again.
On Mar 9, 2016 11:09 AM, "Rizwan Nabi" <rizwan...@gmail.com> wrote:
Hi Cindy Putri ArintaSorry, I do not have any idea regarding the negative value of HOMO-LUMO gap. Moreover SCF may not be always converged after each run but in the end you should get SCF converged.
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