[CP2K-user] [CP2K:19468] CP2K v2023.2 - Spin-Orbit Coupling Calculation
Jie Huang
jackhuang.wz at gmail.com
Mon Nov 6 09:04:08 UTC 2023
Dear developers,
I'd like to express my gratitude for your ongoing efforts in developing and
updating CP2K.
I recently tried out the latest version, CP2K v2023.2, and noticed the
addition of a new pseudopotential file 'GTH_SOC_POTENTIALS' in the `data`
folder.
I'd like to perform PDOS calculations with spin-orbit coupling (SOC). And I
modified my input file by using 'POTENTIAL_FILE_NAME GTH_SOC_POTENTIALS'
instead of 'POTENTIAL_FILE_NAME GTH_POTENTIALS'. The calculations were
executed without errors. However, I am not sure this is the correct
procedure to use this feature. Could you please provide some guidance?
Your response would be greatly appreciated.
Best regards,
Jie Huang
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WARNING in start/cp2k.F:171 macOS' Accelerate framework has its own threading enabled which may interfere with the OpenMP threading. You can disable the Accelerate threading by setting the environment variable VECLIB_MAXIMUM_THREADS=1
DBCSR| CPU Multiplication driver BLAS (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 53 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 1
DBCSR| OMP: Current number of threads 10
DBCSR| OMP: Max number of threads 10
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2023-11-06 10:44:41.018
***** ** *** *** ** PROGRAM STARTED ON YD9X9CJDV6
** **** ****** PROGRAM STARTED BY huangj4
***** ** ** ** ** PROGRAM PROCESS ID 10168
**** ** ******* ** PROGRAM STARTED IN /Users/huangj4/Desktop
CP2K| version string: CP2K version 2023.2
CP2K| source code revision number: git:65cca6c
CP2K| cp2kflags: omp libint fftw3 libxc parallel scalapack no_statm_access acce
CP2K| lerate
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Oct 3 15:13:42 UTC 2023
CP2K| Program compiled on Ventura-arm64.local
CP2K| Program compiled for Darwin-gfortran
CP2K| Data directory path /Users/huangj4/.jieprograms/cp2k-2023.2/data
CP2K| Input file name input.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name GTH_SOC_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name pos-last.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name DOS_Cal
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 1
GLOBAL| Number of threads for this process 10
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name UNKNOWN
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 0 0 0 0
MEMORY| MemFree 0 0 0 0
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 0 0 0 0
MEMORY| Slab 0 0 0 0
MEMORY| SReclaimable 0 0 0 0
MEMORY| MemLikelyFree 0 0 0 0
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 30035.990338
CELL_TOP| Vector a [angstrom 31.790 0.000 0.000 |a| = 31.790001
CELL_TOP| Vector b [angstrom 0.000 31.090 0.000 |b| = 31.090000
CELL_TOP| Vector c [angstrom 0.000 0.000 30.390 |c| = 30.389999
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity NONE
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 30035.990338
CELL| Vector a [angstrom]: 31.790 0.000 0.000 |a| = 31.790001
CELL| Vector b [angstrom]: 0.000 31.090 0.000 |b| = 31.090000
CELL| Vector c [angstrom]: 0.000 0.000 30.390 |c| = 30.389999
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity NONE
CELL_REF| Volume [angstrom^3]: 30035.990338
CELL_REF| Vector a [angstrom 31.790 0.000 0.000 |a| = 31.790001
CELL_REF| Vector b [angstrom 0.000 31.090 0.000 |b| = 31.090000
CELL_REF| Vector c [angstrom 0.000 0.000 30.390 |c| = 30.389999
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity NONE
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2023) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
*** WARNING in qs_environment.F:1503 :: More ADDED_MOs requested for beta ***
*** spin than available. ***
*** WARNING in qs_environment.F:1519 :: More added MOs requested than ***
*** available. The full set of unoccupied MOs will be used. Use ***
*** 'ADDED_MOS -1' to always use all available MOs and to get rid of this ***
*** warning. ***
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 2
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 110.0
QS| Multi grid cutoff [a.u.]: 1) grid level 110.0
QS| 2) grid level 36.7
QS| 3) grid level 12.2
QS| 4) grid level 4.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: I Number of atoms: 36
Orbital Basis Set SZV-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 2
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 4
Number of spherical basis functions: 4
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 0.966173 -0.369082
0.828886 -0.032154
0.367159 0.255166
0.201369 0.106471
0.083015 0.018311
1 2 3px 0.966173 -1.009678
0.828886 0.783764
0.367159 0.107863
0.201369 0.101262
0.083015 0.016495
1 2 3py 0.966173 -1.009678
0.828886 0.783764
0.367159 0.107863
0.201369 0.101262
0.083015 0.016495
1 2 3pz 0.966173 -1.009678
0.828886 0.783764
0.367159 0.107863
0.201369 0.101262
0.083015 0.016495
Atomic covalent radius [Angstrom]: 1.330
Atomic van der Waals radius [Angstrom]: 1.980
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.594388
Electronic configuration (s p d ...): 2 5
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.560000 8.207102
Parameters of the non-local part of the GTH (SOC) pseudopotential:
l r(l) h(i,j,l)
k(i,j,l)
0 0.531928 2.308146 1.003909 -0.959156
1.003909 -2.856109 2.476530
-0.959156 2.476530 -1.965685
1 0.589182 0.906482 0.425071
0.425071 -0.502950
0.275693 -0.106307
-0.106307 0.125784
2 0.739721 0.479195
0.012901
2. Atomic kind: Pb Number of atoms: 8
Orbital Basis Set SZV-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 2
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 4
Number of spherical basis functions: 4
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 1.933598 -0.156134
0.981425 0.419979
0.222223 -0.230246
0.077759 -0.022545
0.073968 -0.008640
1 2 3px 1.933598 0.064608
0.981425 -0.243154
0.222223 0.142297
0.077759 0.018505
0.073968 0.009435
1 2 3py 1.933598 0.064608
0.981425 -0.243154
0.222223 0.142297
0.077759 0.018505
0.073968 0.009435
1 2 3pz 1.933598 0.064608
0.981425 -0.243154
0.222223 0.142297
0.077759 0.018505
0.073968 0.009435
Atomic covalent radius [Angstrom]: 1.470
Atomic van der Waals radius [Angstrom]: 2.020
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.311282
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.617500 4.672384
Parameters of the non-local part of the GTH (SOC) pseudopotential:
l r(l) h(i,j,l)
k(i,j,l)
0 0.622359 0.879918 2.081148 -1.431257
2.081148 -5.014690 3.695490
-1.431257 3.695490 -2.933204
1 0.812002 0.153457 0.478898
0.478898 -0.566640
0.274670 -0.023058
-0.023058 0.027283
2 1.025015 0.301702
0.018703
3. Atomic kind: C Number of atoms: 7
Orbital Basis Set SZV-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 2
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 4
Number of spherical basis functions: 4
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 6.132625 -0.263661
2.625196 -0.231112
1.045457 0.042712
0.478316 0.306085
0.178617 0.065483
0.075145 0.000568
0.030287 0.000417
1 2 3px 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 2 3py 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 2 3pz 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
Atomic covalent radius [Angstrom]: 0.770
Atomic van der Waals radius [Angstrom]: 1.700
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH (SOC) pseudopotential:
l r(l) h(i,j,l)
k(i,j,l)
0 0.302576 9.622487
1 0.291507 0.000000
0.002073
4. Atomic kind: N Number of atoms: 7
Orbital Basis Set SZV-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 2
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 4
Number of spherical basis functions: 4
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 9.042730 -0.237404
3.882225 -0.265910
1.512880 0.102064
0.586631 0.295369
0.222851 0.088647
0.084583 0.003860
0.039194 0.000722
1 2 3px 9.042730 0.822162
3.882225 0.990771
1.512880 0.665657
0.586631 0.321705
0.222851 0.063706
0.084583 0.004155
0.039194 -0.000005
1 2 3py 9.042730 0.822162
3.882225 0.990771
1.512880 0.665657
0.586631 0.321705
0.222851 0.063706
0.084583 0.004155
0.039194 -0.000005
1 2 3pz 9.042730 0.822162
3.882225 0.990771
1.512880 0.665657
0.586631 0.321705
0.222851 0.063706
0.084583 0.004155
0.039194 -0.000005
Atomic covalent radius [Angstrom]: 0.750
Atomic van der Waals radius [Angstrom]: 1.550
GTH Potential information for GTH-PBE
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 6.208322
Electronic configuration (s p d ...): 2 3
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.283791 -12.415226 1.868096
Parameters of the non-local part of the GTH (SOC) pseudopotential:
l r(l) h(i,j,l)
k(i,j,l)
0 0.255405 13.630263
1 0.245495 0.000000
0.004148
5. Atomic kind: H Number of atoms: 42
Orbital Basis Set SZV-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 1
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 1
Number of spherical basis functions: 1
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.500000
Electronic configuration (s p d ...): 1
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200000 -4.178900 0.724463
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 5
- Atoms: 100
- Shell sets: 100
- Shells: 158
- Primitive Cartesian functions: 612
- Cartesian basis functions: 274
- Spherical basis functions: 274
Maximum angular momentum of- Orbital basis functions: 1
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 I 53 12.496621 12.654437 8.634853 7.0000 126.9045
2 1 I 53 18.656492 13.111580 8.687570 7.0000 126.9045
3 1 I 53 12.042565 18.868528 8.805586 7.0000 126.9045
4 1 I 53 19.121316 18.490931 8.601100 7.0000 126.9045
5 1 I 53 11.937457 9.542900 12.104321 7.0000 126.9045
6 1 I 53 19.233504 9.635541 11.823570 7.0000 126.9045
7 1 I 53 9.183904 13.005973 11.824229 7.0000 126.9045
8 1 I 53 12.259804 12.813077 14.997043 7.0000 126.9045
9 1 I 53 12.540773 15.812022 11.997676 7.0000 126.9045
10 1 I 53 15.429312 12.243948 11.855115 7.0000 126.9045
11 1 I 53 18.526634 12.590667 15.023277 7.0000 126.9045
12 1 I 53 18.101831 15.890781 12.135310 7.0000 126.9045
13 1 I 53 21.981744 13.349210 11.722070 7.0000 126.9045
14 1 I 53 9.036791 18.913248 12.093639 7.0000 126.9045
15 1 I 53 12.333447 18.794682 15.044903 7.0000 126.9045
16 1 I 53 12.035890 22.386184 11.939267 7.0000 126.9045
17 1 I 53 15.438280 19.139449 11.715724 7.0000 126.9045
18 1 I 53 18.849635 19.099879 14.962004 7.0000 126.9045
19 1 I 53 19.179447 22.565655 11.708313 7.0000 126.9045
20 1 I 53 21.658646 18.651908 11.086079 7.0000 126.9045
21 1 I 53 12.374664 9.372348 18.022893 7.0000 126.9045
22 1 I 53 17.705468 9.290018 18.100760 7.0000 126.9045
23 1 I 53 9.258531 12.786749 18.079509 7.0000 126.9045
24 1 I 53 12.392226 12.483619 21.292056 7.0000 126.9045
25 1 I 53 12.815180 15.610629 18.267637 7.0000 126.9045
26 1 I 53 15.620596 12.328530 18.093189 7.0000 126.9045
27 1 I 53 19.105749 12.791429 21.453953 7.0000 126.9045
28 1 I 53 18.574134 15.797365 18.262112 7.0000 126.9045
29 1 I 53 22.347073 13.165602 18.001693 7.0000 126.9045
30 1 I 53 9.372338 18.808898 18.140074 7.0000 126.9045
31 1 I 53 12.494812 18.947622 21.112524 7.0000 126.9045
32 1 I 53 11.889654 22.962971 17.892003 7.0000 126.9045
33 1 I 53 15.541072 19.077856 17.947696 7.0000 126.9045
34 1 I 53 18.827469 18.581959 21.485644 7.0000 126.9045
35 1 I 53 18.246081 22.506328 18.523302 7.0000 126.9045
36 1 I 53 21.928747 19.209121 18.206077 7.0000 126.9045
37 2 Pb 82 12.288634 12.553080 11.655591 4.0000 207.2000
38 2 Pb 82 19.001226 12.830609 11.725026 4.0000 207.2000
39 2 Pb 82 12.067157 19.159211 11.810655 4.0000 207.2000
40 2 Pb 82 18.573131 19.410647 11.810174 4.0000 207.2000
41 2 Pb 82 12.411864 12.465404 18.205076 4.0000 207.2000
42 2 Pb 82 19.307770 12.810422 18.368030 4.0000 207.2000
43 2 Pb 82 12.323634 19.732158 18.150948 4.0000 207.2000
44 2 Pb 82 18.850152 19.333353 18.537871 4.0000 207.2000
45 3 C 6 14.984009 15.847537 8.429827 4.0000 12.0107
46 3 C 6 15.027014 9.036860 14.440926 4.0000 12.0107
47 3 C 6 8.912322 15.621883 14.886764 4.0000 12.0107
48 3 C 6 15.183008 15.623330 14.838496 4.0000 12.0107
49 3 C 6 21.428268 15.741817 14.836206 4.0000 12.0107
50 3 C 6 15.170396 21.657981 14.869051 4.0000 12.0107
51 3 C 6 15.459562 15.623261 21.118428 4.0000 12.0107
52 4 N 7 16.416470 15.838299 9.061522 5.0000 14.0067
53 4 N 7 16.557587 8.966907 14.807260 5.0000 14.0067
54 4 N 7 10.353036 15.738058 15.501714 5.0000 14.0067
55 4 N 7 16.645932 15.619385 15.390556 5.0000 14.0067
56 4 N 7 22.919514 15.859215 15.272338 5.0000 14.0067
57 4 N 7 16.648074 21.665537 15.388604 5.0000 14.0067
58 4 N 7 16.735547 15.680666 22.032908 5.0000 14.0067
59 5 H 1 15.102458 15.800509 7.374041 1.0000 1.0079
60 5 H 1 14.494233 16.747728 8.718844 1.0000 1.0079
61 5 H 1 14.457973 15.001124 8.798771 1.0000 1.0079
62 5 H 1 16.987401 16.643902 8.729695 1.0000 1.0079
63 5 H 1 16.935453 14.955006 8.820416 1.0000 1.0079
64 5 H 1 16.379966 15.895625 10.103385 1.0000 1.0079
65 5 H 1 14.960093 9.027208 13.378433 1.0000 1.0079
66 5 H 1 14.616770 9.933609 14.840094 1.0000 1.0079
67 5 H 1 14.550796 8.181091 14.856893 1.0000 1.0079
68 5 H 1 17.031551 9.829683 14.471740 1.0000 1.0079
69 5 H 1 16.981226 8.127029 14.339159 1.0000 1.0079
70 5 H 1 16.685570 8.907710 15.848363 1.0000 1.0079
71 5 H 1 8.988229 15.652478 13.826596 1.0000 1.0079
72 5 H 1 8.305155 16.428509 15.229960 1.0000 1.0079
73 5 H 1 8.487533 14.700185 15.193886 1.0000 1.0079
74 5 H 1 10.818546 16.622369 15.180304 1.0000 1.0079
75 5 H 1 10.926803 14.902691 15.220351 1.0000 1.0079
76 5 H 1 10.284569 15.765202 16.537592 1.0000 1.0079
77 5 H 1 15.240545 15.554237 13.779148 1.0000 1.0079
78 5 H 1 14.713276 16.529999 15.135453 1.0000 1.0079
79 5 H 1 14.679781 14.780921 15.244225 1.0000 1.0079
80 5 H 1 17.215314 16.351749 14.919781 1.0000 1.0079
81 5 H 1 17.110364 14.695798 15.201988 1.0000 1.0079
82 5 H 1 16.685125 15.783834 16.418666 1.0000 1.0079
83 5 H 1 21.419346 15.571384 13.788824 1.0000 1.0079
84 5 H 1 20.956934 16.671540 15.045097 1.0000 1.0079
85 5 H 1 20.949002 14.949242 15.344026 1.0000 1.0079
86 5 H 1 23.484846 16.592254 14.607375 1.0000 1.0079
87 5 H 1 23.358030 14.917343 15.230676 1.0000 1.0079
88 5 H 1 22.974584 16.167182 16.239629 1.0000 1.0079
89 5 H 1 15.197010 21.497842 13.818039 1.0000 1.0079
90 5 H 1 14.711739 22.582766 15.119113 1.0000 1.0079
91 5 H 1 14.673914 20.846734 15.346480 1.0000 1.0079
92 5 H 1 17.216525 22.377120 14.901181 1.0000 1.0079
93 5 H 1 17.126768 20.732776 15.222391 1.0000 1.0079
94 5 H 1 16.714381 21.847734 16.420691 1.0000 1.0079
95 5 H 1 15.800028 15.472735 20.116121 1.0000 1.0079
96 5 H 1 14.931118 16.540064 21.221025 1.0000 1.0079
97 5 H 1 14.867714 14.797808 21.433351 1.0000 1.0079
98 5 H 1 17.380874 16.431345 21.694793 1.0000 1.0079
99 5 H 1 17.248353 14.771114 22.023859 1.0000 1.0079
100 5 H 1 16.449138 15.957201 23.015958 1.0000 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 500
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
added MOs 79 80
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Cutoff [a.u.] 110.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -144 143 Points: 288
PW_GRID| Bounds 2 -144 143 Points: 288
PW_GRID| Bounds 3 -144 143 Points: 288
PW_GRID| Volume element (a.u.^3) 0.8485E-02 Volume (a.u.^3) 202692.9123
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 36.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -81 80 Points: 162
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.4344E-01 Volume (a.u.^3) 202692.9123
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 12.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -48 47 Points: 96
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.2291 Volume (a.u.^3) 202692.9123
PW_GRID| Grid span FULLSPACE
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Cutoff [a.u.] 4.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 1.159 Volume (a.u.^3) 202692.9123
PW_GRID| Grid span FULLSPACE
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
*** WARNING in pw_env_methods.F:738 :: The selected periodicities in the ***
*** sections &CELL and &POISSON do not match ***
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -144 143 Points: 288
RS_GRID| Bounds 2 -144 143 Points: 288
RS_GRID| Bounds 3 -144 143 Points: 288
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -81 80 Points: 162
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -48 47 Points: 96
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
Spin 1
Number of electrons: 195
Number of occupied orbitals: 195
Number of molecular orbitals: 274
Spin 2
Number of electrons: 194
Number of occupied orbitals: 194
Number of molecular orbitals: 274
Number of orbital functions: 274
Number of independent orbital functions: 274
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: I
Electronic structure
Total number of core electrons 46.00
Total number of valence electrons 7.00
Total number of electrons 53.00
Multiplicity not specified
S [ 2.00 2.00 2.00 2.00] 2.00
P [ 6.00 6.00 6.00] 5.00
D [ 10.00 10.00]
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -11.281006293251
Energy components [Hartree] Total Energy :: -11.281006293251
Band Energy :: -4.827239200000
Kinetic Energy :: 3.405545064965
Potential Energy :: -14.686551358215
Virial (-V/T) :: 4.312540600125
Core Energy :: -18.787370753201
XC Energy :: -2.181900935197
Coulomb Energy :: 9.688265395148
Total Pseudopotential Energy :: -22.268091755868
Local Pseudopotential Energy :: -22.909338972733
Nonlocal Pseudopotential Energy :: 0.641247216865
Confinement :: 0.751759377024
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -1.015423 -27.631065
1 1 5.000 -0.559279 -15.218746
Total Electron Density at R=0: 0.000906
Guess for atomic kind: Pb
Electronic structure
Total number of core electrons 78.00
Total number of valence electrons 4.00
Total number of electrons 82.00
Multiplicity not specified
S [ 2.00 2.00 2.00 2.00 2.00] 2.00
P [ 6.00 6.00 6.00 6.00] 2.00
D [ 10.00 10.00 10.00]
F [ 14.00]
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -3.334488567620
Energy components [Hartree] Total Energy :: -3.334488567620
Band Energy :: -2.493053560830
Kinetic Energy :: 1.362411891253
Potential Energy :: -4.696900458872
Virial (-V/T) :: 3.447489330524
Core Energy :: -5.179275754156
XC Energy :: -0.936836278773
Coulomb Energy :: 2.781623465309
Total Pseudopotential Energy :: -6.595268847800
Local Pseudopotential Energy :: -6.599860737731
Nonlocal Pseudopotential Energy :: 0.004591889931
Confinement :: 0.535812023919
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.814587 -22.166042
1 1 2.000 -0.431940 -11.753677
Total Electron Density at R=0: 0.000012
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -5.193179266359
Energy components [Hartree] Total Energy :: -5.193179266359
Band Energy :: -1.089426063362
Kinetic Energy :: 4.338444617531
Potential Energy :: -9.531623883890
Virial (-V/T) :: 2.197014073978
Core Energy :: -8.574505764553
XC Energy :: -1.533265579935
Coulomb Energy :: 4.914592078128
Total Pseudopotential Energy :: -12.939213155833
Local Pseudopotential Energy :: -13.491979661493
Nonlocal Pseudopotential Energy :: 0.552766505660
Confinement :: 0.262627737492
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.418189 -11.379503
1 1 2.000 -0.126524 -3.442892
Total Electron Density at R=0: 0.012643
Guess for atomic kind: N
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 5.00
Total number of electrons 7.00
Multiplicity not specified
S [ 2.00] 2.00
P 3.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -9.516699812225
Energy components [Hartree] Total Energy :: -9.516699812225
Band Energy :: -1.575119888772
Kinetic Energy :: 7.570578894892
Potential Energy :: -17.087278707117
Virial (-V/T) :: 2.257063686193
Core Energy :: -15.899031892889
XC Energy :: -2.289347639535
Coulomb Energy :: 8.671679720199
Total Pseudopotential Energy :: -23.501476200035
Local Pseudopotential Energy :: -24.429638778414
Nonlocal Pseudopotential Energy :: 0.928162578379
Confinement :: 0.318654122541
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.570074 -15.512512
1 1 3.000 -0.144990 -3.945389
Total Electron Density at R=0: 0.000320
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.00000 -0.303680652738
Energy components [Hartree] Total Energy :: -0.303680652738
Band Energy :: -0.122516337542
Kinetic Energy :: 1.009243604796
Potential Energy :: -1.312924257534
Virial (-V/T) :: 1.300899258905
Core Energy :: -0.399779323576
XC Energy :: -0.355111242836
Coulomb Energy :: 0.451209913674
Total Pseudopotential Energy :: -1.417414563464
Local Pseudopotential Energy :: -1.417414563464
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.083916350930
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.122516 -3.333839
Total Electron Density at R=0: 0.627062
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
195 194.500 1.003
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
194 194.500 0.997
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.20E+00 55.2 0.60309200 -564.7378395464 -5.65E+02
2 Broy./Diag. 0.20E+00 304.9 0.25628625 -575.7283022573 -1.10E+01
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