SCF run NOT converged
Cindy Putri Arinta
cputri... at gmail.com
Tue Mar 8 08:14:14 UTC 2016
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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** ## ## ##
###### **
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##### **
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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
-------------------------------------------------------------------------------
-
-
- 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
On Tuesday, March 8, 2016 at 2:45:18 PM UTC+7, Rizwan Nabi wrote:
>
>
> Hi Cindy Putri Arinta
>
> I have modified your input file please try with this one. Hope it will
> work fine now.
>
> Regards
>
> Rizwan
> Mumbai(India)
>
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