vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.12 11:08:05
running 64 mpi-ranks, on 1 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LORBIT = 12
SYSTEM = Cs16NaAg7In8Cl48 (P1) ~META-GGA
PREC = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 1000
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 2
INIWAV = 1
ISTART = 0
NBANDS = 600
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
LELF = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.44 1.54 0.99 1.34
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE In_d 06Sep2000
POTCAR: PAW_PBE Na_pv 19Sep2006
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Ag 02Apr2005
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE In_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Na_pv 19Sep2006
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 11.34, 22.83] = [ 36.00,145.93] Ry
Optimized for a Real-space Cutoff 1.56 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 11 11.338 25.322 0.46E-04 0.79E-04 0.58E-06
0 11 11.338 99.187 0.44E-04 0.77E-04 0.56E-06
1 10 11.338 11.761 0.13E-03 0.11E-03 0.42E-06
1 10 11.338 8.275 0.14E-03 0.11E-03 0.46E-06
2 10 11.338 3.829 0.13E-03 0.23E-03 0.18E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 11.34, 22.83] = [ 36.00,145.93] Ry
Optimized for a Real-space Cutoff 1.39 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 11.338 4.551 0.52E-04 0.99E-04 0.60E-07
2 9 11.338 8.525 0.70E-04 0.10E-03 0.18E-06
0 9 11.338 208.283 0.89E-04 0.98E-05 0.11E-06
0 9 11.338 161.407 0.88E-04 0.97E-05 0.11E-06
1 9 11.338 122.126 0.61E-04 0.16E-03 0.10E-06
1 9 11.338 62.412 0.58E-04 0.16E-03 0.98E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 17.01
optimisation between [QCUT,QGAM] = [ 11.40, 22.79] = [ 36.36,145.44] Ry
Optimized for a Real-space Cutoff 1.47 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 10 11.395 4.940 0.83E-04 0.86E-04 0.16E-06
1 10 11.395 6.253 0.12E-03 0.12E-03 0.22E-06
0 10 11.395 37.438 0.51E-04 0.11E-05 0.88E-07
0 10 11.395 9.606 0.25E-04 0.91E-06 0.63E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 11.31, 22.82] = [ 35.82,145.81] Ry
Optimized for a Real-space Cutoff 1.20 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.310 168.010 0.15E-03 0.18E-03 0.47E-07
0 8 11.310 164.674 0.14E-03 0.17E-03 0.46E-07
1 8 11.310 69.222 0.18E-03 0.20E-03 0.94E-07
1 8 11.310 56.786 0.17E-03 0.19E-03 0.92E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 11.34, 22.83] = [ 36.00,145.93] Ry
Optimized for a Real-space Cutoff 1.43 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 11.338 53.897 0.16E-03 0.20E-03 0.28E-06
2 9 11.338 52.416 0.16E-03 0.20E-03 0.29E-06
0 10 11.338 122.045 0.31E-04 0.76E-04 0.15E-06
0 10 11.338 73.629 0.30E-04 0.72E-04 0.15E-06
1 9 11.338 15.255 0.20E-03 0.19E-04 0.17E-06
1 9 11.338 9.562 0.16E-03 0.15E-04 0.14E-06
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE In_d 06Sep2000 :
energy of atom 2 EATOM=-1576.8302
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE Na_pv 19Sep2006 :
energy of atom 3 EATOM= -766.0439
kinetic energy error for atom= 0.0021 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 4 EATOM= -409.7259
kinetic energy error for atom= 0.0030 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 5 EATOM=-1037.2675
kinetic energy error for atom= 0.0052 (will be added to EATOM!!)
POSCAR: Cs16NaAg7In8Cl48 (P1) ~META-GGA
positions in direct lattice
No initial velocities read in
exchange-correlation table for MBJ
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.125 0.125- 50 3.67 42 3.67 34 3.67 41 3.68 37 3.68 53 3.68 55 3.68 33 3.68
39 3.68 26 3.68 30 3.68 28 3.68 17 4.49 25 4.51 21 4.51 19 4.51
2 0.375 0.375 0.375- 51 3.67 43 3.67 35 3.67 40 3.68 36 3.68 52 3.68 54 3.68 32 3.68
38 3.68 27 3.68 31 3.68 29 3.68 24 4.49 25 4.51 20 4.51 22 4.51
3 0.125 0.125 0.626- 61 3.67 45 3.67 34 3.67 47 3.68 59 3.68 32 3.68 56 3.68 36 3.68
48 3.68 31 3.68 27 3.68 28 3.68 17 4.49 25 4.51 22 4.51 20 4.51
4 0.375 0.375 0.874- 60 3.67 44 3.67 35 3.67 46 3.68 58 3.68 33 3.68 57 3.68 37 3.68
49 3.68 30 3.68 26 3.68 29 3.68 24 4.49 25 4.51 19 4.51 21 4.51
5 0.125 0.626 0.125- 65 3.67 45 3.67 42 3.67 49 3.68 67 3.68 38 3.68 62 3.68 40 3.68
46 3.68 29 3.68 27 3.68 30 3.68 17 4.49 25 4.51 23 4.51 20 4.51
6 0.375 0.874 0.375- 64 3.67 44 3.67 43 3.67 48 3.68 66 3.68 39 3.68 63 3.68 41 3.68
47 3.68 28 3.68 26 3.68 31 3.68 24 4.49 25 4.51 18 4.51 21 4.51
7 0.125 0.625 0.625- 36 3.67 40 3.67 39 3.67 33 3.67 48 3.67 46 3.67 35 3.67 43 3.67
44 3.67 68 3.68 71 3.68 73 3.68 20 4.50 18 4.50 19 4.50 24 4.50
8 0.375 0.875 0.875- 37 3.67 41 3.67 38 3.67 32 3.67 49 3.67 47 3.67 34 3.67 42 3.67
45 3.67 69 3.68 70 3.68 72 3.68 21 4.50 23 4.50 22 4.50 17 4.50
9 0.626 0.125 0.125- 65 3.67 61 3.67 50 3.67 57 3.68 63 3.68 54 3.68 52 3.68 66 3.68
58 3.68 29 3.68 31 3.68 26 3.68 17 4.49 25 4.51 23 4.51 22 4.51
10 0.874 0.375 0.375- 64 3.67 60 3.67 51 3.67 56 3.68 62 3.68 55 3.68 53 3.68 67 3.68
59 3.68 28 3.68 30 3.68 27 3.68 24 4.49 25 4.51 18 4.51 19 4.51
11 0.625 0.125 0.625- 32 3.67 52 3.67 55 3.67 37 3.67 56 3.67 58 3.67 35 3.67 51 3.67
60 3.67 72 3.68 71 3.68 69 3.68 22 4.50 18 4.50 21 4.50 24 4.50
12 0.875 0.375 0.875- 33 3.67 53 3.67 54 3.67 36 3.67 57 3.67 59 3.67 34 3.67 50 3.67
61 3.67 73 3.68 70 3.68 68 3.68 19 4.50 23 4.50 20 4.50 17 4.50
13 0.625 0.625 0.125- 38 3.67 54 3.67 53 3.67 41 3.67 62 3.67 66 3.67 43 3.67 51 3.67
64 3.67 70 3.68 73 3.68 69 3.68 23 4.50 19 4.50 21 4.50 24 4.50
14 0.875 0.875 0.375- 39 3.67 55 3.67 52 3.67 40 3.67 63 3.67 67 3.67 42 3.67 50 3.67
65 3.67 71 3.68 72 3.68 68 3.68 18 4.50 22 4.50 20 4.50 17 4.50
15 0.625 0.625 0.625- 59 3.67 67 3.67 47 3.67 49 3.67 63 3.67 57 3.67 44 3.67 60 3.67
64 3.67 68 3.68 72 3.68 70 3.68 20 4.50 22 4.50 23 4.50 24 4.50
16 0.875 0.875 0.875- 58 3.67 66 3.67 46 3.67 48 3.67 62 3.67 56 3.67 45 3.67 61 3.67
65 3.67 69 3.68 73 3.68 71 3.68 21 4.50 19 4.50 18 4.50 17 4.50
17 0.000 0.000 0.000- 45 2.53 50 2.53 34 2.53 65 2.53 61 2.53 42 2.53 9 4.49 5 4.49
3 4.49 1 4.49 16 4.50 8 4.50 12 4.50 14 4.50
18 1.000 1.000 0.500- 28 2.51 71 2.53 39 2.53 56 2.53 48 2.53 55 2.53 14 4.50 11 4.50
7 4.50 16 4.50 6 4.51 10 4.51 1 4.51 3 4.51
19 1.000 0.500 1.000- 30 2.51 73 2.53 33 2.53 62 2.53 46 2.53 53 2.53 12 4.50 13 4.50
7 4.50 16 4.50 4 4.51 1 4.51 10 4.51 5 4.51
20 1.000 0.500 0.500- 27 2.51 68 2.53 36 2.53 40 2.53 59 2.53 67 2.53 7 4.50 15 4.50
14 4.50 12 4.50 2 4.51 3 4.51 5 4.51 10 4.51
21 0.500 1.000 1.000- 26 2.51 69 2.53 37 2.53 41 2.53 58 2.53 66 2.53 8 4.50 16 4.50
13 4.50 11 4.50 1 4.51 4 4.51 6 4.51 9 4.51
22 0.500 1.000 0.500- 31 2.51 72 2.53 32 2.53 63 2.53 47 2.53 52 2.53 11 4.50 14 4.50
8 4.50 15 4.50 3 4.51 2 4.51 9 4.51 6 4.51
23 0.500 0.500 1.000- 29 2.51 70 2.53 38 2.53 57 2.53 49 2.53 54 2.53 13 4.50 12 4.50
8 4.50 15 4.50 5 4.51 9 4.51 2 4.51 4 4.51
24 0.500 0.500 0.500- 44 2.53 51 2.53 35 2.53 64 2.53 60 2.53 43 2.53 10 4.49 6 4.49
4 4.49 2 4.49 15 4.50 7 4.50 11 4.50 13 4.50
25 0.250 0.250 0.250- 26 2.70 27 2.70 28 2.70 29 2.70 30 2.70 31 2.70 9 4.51 10 4.51
5 4.51 6 4.51 3 4.51 4 4.51 1 4.51 2 4.51
26 0.380 0.120 0.120- 21 2.51 25 2.70 1 3.68 9 3.68 4 3.68 6 3.68
27 0.120 0.380 0.380- 20 2.51 25 2.70 2 3.68 10 3.68 3 3.68 5 3.68
28 0.120 0.120 0.380- 18 2.51 25 2.70 6 3.68 10 3.68 1 3.68 3 3.68
29 0.380 0.380 0.120- 23 2.51 25 2.70 5 3.68 9 3.68 2 3.68 4 3.68
30 0.120 0.380 0.120- 19 2.51 25 2.70 4 3.68 10 3.68 1 3.68 5 3.68
31 0.380 0.120 0.380- 22 2.51 25 2.70 3 3.68 9 3.68 2 3.68 6 3.68
32 0.378 0.122 0.622- 22 2.53 74 2.66 11 3.67 8 3.67 3 3.68 2 3.68
33 0.122 0.378 0.878- 19 2.53 74 2.66 12 3.67 7 3.67 4 3.68 1 3.68
34 0.122 0.122 0.878- 17 2.53 74 2.66 3 3.67 1 3.67 8 3.67 12 3.67
35 0.378 0.378 0.622- 24 2.53 74 2.66 4 3.67 2 3.67 7 3.67 11 3.67
36 0.122 0.378 0.622- 20 2.53 74 2.66 7 3.67 12 3.67 2 3.68 3 3.68
37 0.378 0.122 0.878- 21 2.53 74 2.66 8 3.67 11 3.67 1 3.68 4 3.68
38 0.378 0.622 0.122- 23 2.53 75 2.66 13 3.67 8 3.67 5 3.68 2 3.68
39 0.122 0.878 0.378- 18 2.53 75 2.66 14 3.67 7 3.67 6 3.68 1 3.68
40 0.122 0.622 0.378- 20 2.53 75 2.66 7 3.67 14 3.67 2 3.68 5 3.68
41 0.378 0.878 0.122- 21 2.53 75 2.66 8 3.67 13 3.67 1 3.68 6 3.68
42 0.122 0.878 0.122- 17 2.53 75 2.66 5 3.67 1 3.67 8 3.67 14 3.67
43 0.378 0.622 0.378- 24 2.53 75 2.66 6 3.67 2 3.67 7 3.67 13 3.67
44 0.378 0.622 0.622- 24 2.53 76 2.66 6 3.67 4 3.67 15 3.67 7 3.67
45 0.122 0.878 0.878- 17 2.53 76 2.66 5 3.67 3 3.67 16 3.67 8 3.67
46 0.122 0.622 0.878- 19 2.53 76 2.66 16 3.67 7 3.67 4 3.68 5 3.68
47 0.378 0.878 0.622- 22 2.53 76 2.66 15 3.67 8 3.67 3 3.68 6 3.68
48 0.122 0.878 0.622- 18 2.53 76 2.66 16 3.67 7 3.67 6 3.68 3 3.68
49 0.378 0.622 0.878- 23 2.53 76 2.66 15 3.67 8 3.67 5 3.68 4 3.68
50 0.878 0.122 0.122- 17 2.53 77 2.66 9 3.67 1 3.67 12 3.67 14 3.67
51 0.622 0.378 0.378- 24 2.53 77 2.66 10 3.67 2 3.67 11 3.67 13 3.67
52 0.622 0.122 0.378- 22 2.53 77 2.66 11 3.67 14 3.67 2 3.68 9 3.68
53 0.878 0.378 0.122- 19 2.53 77 2.66 12 3.67 13 3.67 1 3.68 10 3.68
54 0.622 0.378 0.122- 23 2.53 77 2.66 13 3.67 12 3.67 2 3.68 9 3.68
55 0.878 0.122 0.378- 18 2.53 77 2.66 14 3.67 11 3.67 1 3.68 10 3.68
56 0.878 0.122 0.622- 18 2.53 78 2.66 16 3.67 11 3.67 3 3.68 10 3.68
57 0.622 0.378 0.878- 23 2.53 78 2.66 15 3.67 12 3.67 4 3.68 9 3.68
58 0.622 0.122 0.878- 21 2.53 78 2.66 16 3.67 11 3.67 4 3.68 9 3.68
59 0.878 0.378 0.622- 20 2.53 78 2.66 15 3.67 12 3.67 3 3.68 10 3.68
60 0.622 0.378 0.622- 24 2.53 78 2.66 10 3.67 4 3.67 15 3.67 11 3.67
61 0.878 0.122 0.878- 17 2.53 78 2.66 9 3.67 3 3.67 16 3.67 12 3.67
62 0.878 0.622 0.122- 19 2.53 79 2.66 16 3.67 13 3.67 5 3.68 10 3.68
63 0.622 0.878 0.378- 22 2.53 79 2.66 15 3.67 14 3.67 6 3.68 9 3.68
64 0.622 0.622 0.378- 24 2.53 79 2.66 10 3.67 6 3.67 15 3.67 13 3.67
65 0.878 0.878 0.122- 17 2.53 79 2.66 9 3.67 5 3.67 16 3.67 14 3.67
66 0.622 0.878 0.122- 21 2.53 79 2.66 16 3.67 13 3.67 6 3.68 9 3.68
67 0.878 0.622 0.378- 20 2.53 79 2.66 15 3.67 14 3.67 5 3.68 10 3.68
68 0.878 0.622 0.622- 20 2.53 80 2.66 7 3.68 14 3.68 12 3.68 15 3.68
69 0.622 0.878 0.878- 21 2.53 80 2.66 8 3.68 13 3.68 11 3.68 16 3.68
70 0.622 0.622 0.878- 23 2.53 80 2.66 13 3.68 12 3.68 8 3.68 15 3.68
71 0.878 0.878 0.622- 18 2.53 80 2.66 14 3.68 11 3.68 7 3.68 16 3.68
72 0.622 0.878 0.622- 22 2.53 80 2.66 11 3.68 14 3.68 8 3.68 15 3.68
73 0.878 0.622 0.878- 19 2.53 80 2.66 12 3.68 13 3.68 7 3.68 16 3.68
74 0.250 0.250 0.750- 32 2.66 33 2.66 36 2.66 37 2.66 34 2.66 35 2.66
75 0.250 0.750 0.250- 38 2.66 39 2.66 40 2.66 41 2.66 42 2.66 43 2.66
76 0.250 0.750 0.750- 46 2.66 47 2.66 48 2.66 49 2.66 44 2.66 45 2.66
77 0.750 0.250 0.250- 54 2.66 55 2.66 52 2.66 53 2.66 50 2.66 51 2.66
78 0.750 0.250 0.750- 56 2.66 57 2.66 58 2.66 59 2.66 60 2.66 61 2.66
79 0.750 0.750 0.250- 62 2.66 63 2.66 66 2.66 67 2.66 64 2.66 65 2.66
80 0.750 0.750 0.750- 68 2.66 69 2.66 70 2.66 71 2.66 72 2.66 73 2.66
LATTYP: Found a face centered cubic cell.
ALAT = 20.7877739787
Lattice vectors:
A1 = ( 14.6991759400, 0.0000000000, 0.0000000000)
A2 = ( 7.3495879800, 12.7298597800, 0.0000000000)
A3 = ( 7.3495879800, 4.2432865900, 12.0018269000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry T_d .
The point group associated with its full space group is O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry T_d .
The point group associated with its full space group is O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry T_d .
The point group associated with its full space group is O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 24 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2245.7632
direct lattice vectors reciprocal lattice vectors
14.699175940 0.000000000 0.000000000 0.068031025 -0.039277730 -0.027773550
7.349587980 12.729859780 0.000000000 0.000000000 0.078555461 -0.027773549
7.349587980 4.243286590 12.001826900 0.000000000 0.000000000 0.083320648
length of vectors
14.699175940 14.699175946 14.699175946 0.083320649 0.083320648 0.083320648
position of ions in fractional coordinates (direct lattice)
0.124807530 0.124807530 0.124807530
0.375192470 0.375192470 0.375192470
0.124807530 0.124807530 0.625577410
0.375192470 0.375192470 0.874422590
0.124807530 0.625577410 0.124807530
0.375192470 0.874422590 0.375192470
0.125043880 0.624985370 0.624985370
0.374956120 0.875014630 0.875014630
0.625577410 0.124807530 0.124807530
0.874422590 0.375192470 0.375192470
0.624985370 0.125043880 0.624985370
0.875014630 0.374956120 0.875014630
0.624985370 0.624985370 0.125043880
0.875014630 0.875014630 0.374956120
0.624985370 0.624985370 0.624985370
0.875014630 0.875014630 0.875014630
0.000000000 0.000000000 0.000000000
0.999604270 0.999604270 0.500395730
0.999604270 0.500395730 0.999604270
0.999604270 0.500395730 0.500395730
0.500395730 0.999604270 0.999604270
0.500395730 0.999604270 0.500395730
0.500395730 0.500395730 0.999604270
0.500000000 0.500000000 0.500000000
0.250000000 0.250000000 0.250000000
0.379803130 0.120196870 0.120196870
0.120196870 0.379803130 0.379803130
0.120196870 0.120196870 0.379803130
0.379803130 0.379803130 0.120196870
0.120196870 0.379803130 0.120196870
0.379803130 0.120196870 0.379803130
0.378114940 0.121885060 0.621977680
0.121885060 0.378114940 0.878022320
0.121889300 0.121889300 0.878110700
0.378110700 0.378110700 0.621889300
0.121885060 0.378114940 0.621977680
0.378114940 0.121885060 0.878022320
0.378114940 0.621977680 0.121885060
0.121885060 0.878022320 0.378114940
0.121885060 0.621977680 0.378114940
0.378114940 0.878022320 0.121885060
0.121889300 0.878110700 0.121889300
0.378110700 0.621889300 0.378110700
0.378110700 0.621889300 0.621889300
0.121889300 0.878110700 0.878110700
0.121885060 0.621977680 0.878022320
0.378114940 0.878022320 0.621977680
0.121885060 0.878022320 0.621977680
0.378114940 0.621977680 0.878022320
0.878110700 0.121889300 0.121889300
0.621889300 0.378110700 0.378110700
0.621977680 0.121885060 0.378114940
0.878022320 0.378114940 0.121885060
0.621977680 0.378114940 0.121885060
0.878022320 0.121885060 0.378114940
0.878022320 0.121885060 0.621977680
0.621977680 0.378114940 0.878022320
0.621977680 0.121885060 0.878022320
0.878022320 0.378114940 0.621977680
0.621889300 0.378110700 0.621889300
0.878110700 0.121889300 0.878110700
0.878022320 0.621977680 0.121885060
0.621977680 0.878022320 0.378114940
0.621889300 0.621889300 0.378110700
0.878110700 0.878110700 0.121889300
0.621977680 0.878022320 0.121885060
0.878022320 0.621977680 0.378114940
0.877944690 0.622055310 0.622055310
0.622055310 0.877944690 0.877944690
0.622055310 0.622055310 0.877944690
0.877944690 0.877944690 0.622055310
0.622055310 0.877944690 0.622055310
0.877944690 0.622055310 0.877944690
0.250000000 0.250000000 0.750000000
0.250000000 0.750000000 0.250000000
0.250000000 0.750000000 0.750000000
0.750000000 0.250000000 0.250000000
0.750000000 0.250000000 0.750000000
0.750000000 0.750000000 0.250000000
0.750000000 0.750000000 0.750000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.022677008 -0.013092577 -0.009257850 0.333333333 0.000000000 0.000000000
0.000000000 0.026185154 -0.009257850 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.027773549 0.000000000 0.000000000 0.333333333
Length of vectors
0.027773550 0.027773549 0.027773549
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 -0.000000 8.000000
0.333333 0.333333 -0.000000 6.000000
-0.333333 0.333333 -0.000000 12.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.022677 -0.013093 -0.009258 8.000000
0.022677 0.013093 -0.018516 6.000000
-0.022677 0.039278 0.000000 12.000000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 600. Now, NBANDS = 640. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 640
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 9042 max aug-charges IRDMAX= 28240
dimension x,y,z NGX = 108 NGY = 108 NGZ = 108
dimension x,y,z NGXF= 216 NGYF= 216 NGZF= 216
support grid NGXF= 216 NGYF= 216 NGZF= 216
ions per type = 16 8 1 48 7
NGX,Y,Z is equivalent to a cutoff of 12.21, 12.21, 12.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.43, 24.43, 24.43 a.u.
SYSTEM = Cs16NaAg7In8Cl48 (P1) ~META-GGA
POSCAR = Cs16NaAg7In8Cl48 (P1) ~META-GGA
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 26.80 26.80 26.80*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 449.7 eV augmentation charge cutoff
NELM = 1000; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025 -0.00025 -0.00025
ROPT = -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.494E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90114.82 22.99 35.45107.87
Ionic Valenz
ZVAL = 9.00 13.00 7.00 7.00 11.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.44 1.54 0.99 1.34
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 668.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.39E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.07 189.44
Fermi-wavevector in a.u.,A,eV,Ry = 1.092813 2.065116 16.248611 1.194239
Thomas-Fermi vector in A = 2.229085
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
WRT_POTENTIAL= false ! write potential to hdf5 file
LELF = T write electronic localiz. function (ELF)
LORBIT = 12 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON = 1.0000000 bulk dielectric constant
LVACPOTAV = F vacuum potentials using an averaging scheme for the charge density
VACPOTFLAT = 0.1000000 required flatness to determine vacuum potential
Exchange correlation treatment:
METAGGA = MBJ functional components
XC_C = 1 coefficients multiplying the functional components
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Parameters of functionals:
MBJ:
CMBJ = 1.0000
CMBJA= -0.0120
CMBJB= 1.0230
CMBJE= 0.5000
Accuracy and mixing parameters for tau-dependent meta-GGA functionals:
LMAXTAU = 6
LMIXTAU = T
Van der Waals corrections
IVDW = 0 specifies the selected vdW correction
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 306
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 2245.76
direct lattice vectors reciprocal lattice vectors
14.699175940 0.000000000 0.000000000 0.068031025 -0.039277730 -0.027773550
7.349587980 12.729859780 0.000000000 0.000000000 0.078555461 -0.027773549
7.349587980 4.243286590 12.001826900 0.000000000 0.000000000 0.083320648
length of vectors
14.699175940 14.699175946 14.699175946 0.083320649 0.083320648 0.083320648
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.02267701 -0.01309258 -0.00925785 0.296
0.02267701 0.01309258 -0.01851570 0.222
-0.02267701 0.03927773 0.00000000 0.444
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 -0.00000000 -0.00000000 0.296
0.33333333 0.33333333 -0.00000000 0.222
-0.33333333 0.33333333 -0.00000000 0.444
position of ions in fractional coordinates (direct lattice)
0.12480753 0.12480753 0.12480753
0.37519247 0.37519247 0.37519247
0.12480753 0.12480753 0.62557741
0.37519247 0.37519247 0.87442259
0.12480753 0.62557741 0.12480753
0.37519247 0.87442259 0.37519247
0.12504388 0.62498537 0.62498537
0.37495612 0.87501463 0.87501463
0.62557741 0.12480753 0.12480753
0.87442259 0.37519247 0.37519247
0.62498537 0.12504388 0.62498537
0.87501463 0.37495612 0.87501463
0.62498537 0.62498537 0.12504388
0.87501463 0.87501463 0.37495612
0.62498537 0.62498537 0.62498537
0.87501463 0.87501463 0.87501463
0.00000000 0.00000000 0.00000000
0.99960427 0.99960427 0.50039573
0.99960427 0.50039573 0.99960427
0.99960427 0.50039573 0.50039573
0.50039573 0.99960427 0.99960427
0.50039573 0.99960427 0.50039573
0.50039573 0.50039573 0.99960427
0.50000000 0.50000000 0.50000000
0.25000000 0.25000000 0.25000000
0.37980313 0.12019687 0.12019687
0.12019687 0.37980313 0.37980313
0.12019687 0.12019687 0.37980313
0.37980313 0.37980313 0.12019687
0.12019687 0.37980313 0.12019687
0.37980313 0.12019687 0.37980313
0.37811494 0.12188506 0.62197768
0.12188506 0.37811494 0.87802232
0.12188930 0.12188930 0.87811070
0.37811070 0.37811070 0.62188930
0.12188506 0.37811494 0.62197768
0.37811494 0.12188506 0.87802232
0.37811494 0.62197768 0.12188506
0.12188506 0.87802232 0.37811494
0.12188506 0.62197768 0.37811494
0.37811494 0.87802232 0.12188506
0.12188930 0.87811070 0.12188930
0.37811070 0.62188930 0.37811070
0.37811070 0.62188930 0.62188930
0.12188930 0.87811070 0.87811070
0.12188506 0.62197768 0.87802232
0.37811494 0.87802232 0.62197768
0.12188506 0.87802232 0.62197768
0.37811494 0.62197768 0.87802232
0.87811070 0.12188930 0.12188930
0.62188930 0.37811070 0.37811070
0.62197768 0.12188506 0.37811494
0.87802232 0.37811494 0.12188506
0.62197768 0.37811494 0.12188506
0.87802232 0.12188506 0.37811494
0.87802232 0.12188506 0.62197768
0.62197768 0.37811494 0.87802232
0.62197768 0.12188506 0.87802232
0.87802232 0.37811494 0.62197768
0.62188930 0.37811070 0.62188930
0.87811070 0.12188930 0.87811070
0.87802232 0.62197768 0.12188506
0.62197768 0.87802232 0.37811494
0.62188930 0.62188930 0.37811070
0.87811070 0.87811070 0.12188930
0.62197768 0.87802232 0.12188506
0.87802232 0.62197768 0.37811494
0.87794469 0.62205531 0.62205531
0.62205531 0.87794469 0.87794469
0.62205531 0.62205531 0.87794469
0.87794469 0.87794469 0.62205531
0.62205531 0.87794469 0.62205531
0.87794469 0.62205531 0.87794469
0.25000000 0.25000000 0.75000000
0.25000000 0.75000000 0.25000000
0.25000000 0.75000000 0.75000000
0.75000000 0.25000000 0.25000000
0.75000000 0.25000000 0.75000000
0.75000000 0.75000000 0.25000000
0.75000000 0.75000000 0.75000000
position of ions in cartesian coordinates (Angst):
3.66913569 2.11837647 1.49791837
11.03004026 6.36819671 4.50299508
7.34958798 4.24328659 7.50807179
14.69917595 8.48657318 10.49466856
7.34958798 8.49310683 1.49791837
14.69917595 12.72332614 4.50299508
11.02481192 10.60796816 7.50096623
18.37353999 14.85175139 10.50177412
11.03004026 2.11837647 1.49791837
18.36831163 6.36819671 4.50299508
14.69917587 4.24378310 7.50096623
22.04876400 8.48607668 10.50177412
14.69917587 8.48657314 1.50075500
22.04876400 12.72985982 4.50015845
18.37353984 10.60796816 7.50096623
25.72398801 14.85175139 10.50177412
0.00000000 0.00000000 0.00000000
25.71774101 14.84814468 6.00566293
25.71774101 10.61157487 11.99707742
22.04876392 8.49328997 6.00566293
22.04876393 16.96642959 11.99707742
18.37978684 14.84814468 6.00566293
18.37978684 10.61157487 11.99707742
14.69917595 8.48657319 6.00091345
7.34958797 4.24328659 3.00045672
7.34958797 2.04011907 1.44258203
7.34958798 6.44645412 4.55833142
5.44158893 3.14170283 4.55833142
9.25758702 5.34487036 1.44258203
5.44158893 5.34487036 1.44258203
9.25758702 3.14170283 4.55833142
11.02506268 4.19080927 7.46486845
11.02370125 8.53905050 10.53787190
9.14126025 5.27770906 10.53893262
12.90750368 7.45215072 7.46380773
9.14187864 7.45257972 7.46486845
12.90688529 5.27728006 10.53787190
11.02506268 8.43488189 1.46284339
11.02370125 12.78155107 4.53807006
9.14187864 9.52213871 4.53807006
12.90688529 11.69429426 1.46284339
9.14126025 11.69543731 1.46289428
12.90750368 9.52099565 4.53801917
14.69917595 10.55541811 7.46380773
14.69917596 14.90430144 10.53893262
12.81599191 11.64338899 10.53787190
16.58236000 13.81633057 7.46486845
12.81599191 13.81633057 7.46486845
16.58236000 11.64338899 10.53787190
14.69917594 2.06884493 1.46289428
14.69917595 6.41772826 4.53801917
12.81735334 3.15602978 4.53807006
16.58099855 5.33054341 1.46284339
12.81735334 5.33054341 1.46284339
16.58099855 3.15602978 4.53807006
18.37328921 4.19080927 7.46486845
18.37465066 8.53905050 10.53787190
16.49146661 5.27728006 10.53787190
20.25647326 7.45257972 7.46486845
16.49084822 7.45215072 7.46380773
20.25709165 5.27770906 10.53893262
18.37328921 8.43488189 1.46284339
18.37465066 12.78155107 4.53807006
16.49084822 9.52099565 4.53801917
20.25709165 11.69543731 1.46289428
16.49146661 11.69429426 1.46284339
20.25647326 9.52213871 4.53807006
22.04876392 10.55823583 7.46580015
22.04876393 14.90148373 10.53694020
20.16808242 11.64404780 10.53694020
23.92944543 13.81567175 7.46580015
20.16808242 13.81567175 7.46580015
23.92944543 11.64404780 10.53694020
11.02438196 6.36492989 9.00137017
11.02438197 10.60821648 3.00045672
14.69917596 12.72985978 9.00137017
14.69917595 4.24328659 3.00045672
18.37396993 6.36492989 9.00137017
18.37396993 10.60821648 3.00045672
22.04876392 12.72985978 9.00137017
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 57001
k-point 2 : 0.3333-0.0000-0.0000 plane waves: 56951
k-point 3 : 0.3333 0.3333-0.0000 plane waves: 56970
k-point 4 : -0.3333 0.3333-0.0000 plane waves: 57071
maximum and minimum number of plane-waves per node : 57071 56951
maximum number of plane-waves: 57071
maximum index in each direction:
IXMAX= 27 IYMAX= 26 IZMAX= 26
IXMIN= -27 IYMIN= -27 IZMIN= -26
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
NGY is ok and might be reduce to 108
NGZ is ok and might be reduce to 108
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 444266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 57208. kBytes
fftplans : 11202. kBytes
grid : 120711. kBytes
one-center: 2488. kBytes
wavefun : 222657. kBytes
INWAV: cpu time 0.0000: real time 0.0002
Broyden mixing: mesh for mixing (old mesh)
NGX = 53 NGY = 53 NGZ = 53
(NGX =216 NGY =216 NGZ =216)
gives a total of 148877 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 668.0000000 magnetization 80.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 8707
Maximum index for augmentation-charges 967 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.135
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0026: real time 0.0026
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4151: real time 0.4170
CMBJ = 1.0000
SETDIJ: cpu time 0.5483: real time 0.5497
TRIAL : cpu time 44.6536: real time 44.8566
CORREC: cpu time 0.0005: real time 0.0005
LOOP: cpu time 45.6981: real time 45.9051
eigenvalue-minimisations : 12928
total energy-change (2. order) :-0.7067785E+07 (-0.3981920E+07)
number of electron 668.0000000 magnetization 80.0000000
augmentation part 668.0000000 magnetization 80.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1723.32419982
Ewald energy TEWEN = -36422.04803858
-Hartree energ DENC = -13025.72486744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 559742.46288338
PAW double counting = 40310.23947133 -27753.70333352
entropy T*S EENTRO = -0.01749512
eigenvalues EBANDS = -7641558.72109256
atomic energy EATOM = 49199.09555040
---------------------------------------------------
free energy TOTEN = -7067785.09272230 eV
energy without entropy = -7067785.07522717 energy(sigma->0) = -7067785.08397473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 62.1044: real time 62.4090
CORREC: cpu time 0.0005: real time 0.0006
LOOP: cpu time 62.1056: real time 62.4150
eigenvalue-minimisations : 19072
total energy-change (2. order) :-0.6232983E+07 (-0.1693237E+07)
number of electron 668.0000000 magnetization 80.0000000
augmentation part 668.0000000 magnetization 80.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1723.32419982
Ewald energy TEWEN = -36422.04803858
-Hartree energ DENC = -13025.72486744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 559742.46288338
PAW double counting = 40310.23947133 -27753.70333352
entropy T*S EENTRO = -0.00565153
eigenvalues EBANDS = -13874542.14329961
atomic energy EATOM = 49199.09555040
---------------------------------------------------
free energy TOTEN = -13300768.50308576 eV
energy without entropy =-13300768.49743423 energy(sigma->0) =-13300768.50026000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 57.6718: real time 57.9542
CORREC: cpu time 0.0005: real time 0.0005
LOOP: cpu time 57.6729: real time 57.9618
eigenvalue-minimisations : 17792
total energy-change (2. order) : 0.7349389E+07 (-0.8640144E+05)
number of electron 668.0000000 magnetization 80.0000000
augmentation part 668.0000000 magnetization 80.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1723.32419982
Ewald energy TEWEN = -36422.04803858
-Hartree energ DENC = -13025.72486744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 559742.46288338
PAW double counting = 40310.23947133 -27753.70333352
entropy T*S EENTRO = -0.03084701
eigenvalues EBANDS = -6525153.50343668
atomic energy EATOM = 49199.09555040
---------------------------------------------------
free energy TOTEN = -5951379.88841830 eV
energy without entropy = -5951379.85757129 energy(sigma->0) = -5951379.87299480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 63.2773: real time 63.5884
CORREC: cpu time 0.0005: real time 0.0005
LOOP: cpu time 63.2780: real time 63.5891
eigenvalue-minimisations : 19392
total energy-change (2. order) :-0.3072166E+08 (-0.6186382E+07)
number of electron 668.0000000 magnetization 80.0000000
augmentation part 668.0000000 magnetization 80.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1723.32419982
Ewald energy TEWEN = -36422.04803858
-Hartree energ DENC = -13025.72486744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 559742.46288338
PAW double counting = 40310.23947133 -27753.70333352
entropy T*S EENTRO = -0.16351206
eigenvalues EBANDS = -37246812.06328269
atomic energy EATOM = 49199.09555040
---------------------------------------------------
free energy TOTEN = -36673038.58092936 eV
energy without entropy =-36673038.41741730 energy(sigma->0) =-36673038.49917333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 65.2219: real time 65.5490
CORREC: cpu time 0.0006: real time 0.0006
CHARGE: cpu time 12.9607: real time 13.0218
LOOP: cpu time 78.1838: real time 78.5780
eigenvalue-minimisations : 19712
total energy-change (2. order) :-0.7605834E+09 (-0.7840435E+09)
number of electron 687.7182406 magnetization 100.7397574
augmentation part -87.0197882 magnetization -76.4337904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1723.32419982
Ewald energy TEWEN = -36422.04803858
-Hartree energ DENC = -13025.72486744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 559742.46288338
PAW double counting = 40310.23947133 -27753.70333352
entropy T*S EENTRO = -0.06559260
eigenvalues EBANDS = ******************
atomic energy EATOM = 49199.09555040
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.3291: real time 0.3306
CMBJ = 1.2227
SETDIJ: cpu time 0.5401: real time 0.5417