Web RSPACE Viewer

Name	Default	Meaning
ndisp	66	outputfile (6: display, other: output.dat)
catmfn	'atom.xyz'	filename of atomic coordinate
nprocx	1	# of processes (x)
nprocy	1	# of processes (y)
nprocz	1	# of processes (z)
nprock	1	# of processes (k)
xmax	?	length of supercell (x in bohr, total length is 2*xmax)
ymax	?	length of supercell (y in bohr, total length is 2*ymax)
zmax	?	length of supercell (z in bohr, total length is 2*zmax)
nxmax	?	# of grid points (x, total number is 2*nxmax)
nymax	?	# of grid points (y, total number is 2*nymax)
nzmax	?	# of grid points (z, total number is 2*nzmax)
npxmax	-1	# of grid points in augmented sphere in (x, total number is 2*npxmax)
npymax	-1	(if one of them is less than zero, they are automatically determined.)
nsym	0	symmetric operation. 0: non, 1: BCC, 2: FCC, 3: DIA, 4: HCP
neigmx	?	# of states per k point
natom	?	# of atoms
num_atcell	-1	# of atoms per sub-domain (if less than 0, it corresponds to natom)
num_ppcell	-1	# of non-localparts of p.p. per sub-domain on coarse grid (if less than 0, it corresponds to natom)
num_ppcell_d	-1	# of non-localparts of p.p. per sub-domain on dense grid (if less than 0, it corresponds to natom)
nperi	3	switchs for periodic boundary conditions (0; isolated, 3; periodic)
npopshow	0	switchs for display of atomic population (0;noshow 1;show)
numkx	1	# of sampling k points (x)
numky	1	# of sampling k points (y)
numkz	1	# of sampling k points (z)
ksym	0	symmetry of kpoints
kband	0	swich to output band map data. 0: not output, 1: output
skpx(1)	0.0d0	kx
skpy(1)	0.0d0	ky
skpz(1)	0.0d0	kz
nwkp(1)	1	weight for the point
cexco	'vwn'	type of exchange correlation functional vwn,pz,pbe,pw91
nspv	1	spin (1; degenerate, 2; free_collinear, 4; free_noncollinear)
epsvh	1.0d-12	criteria of the convergency for CG (P. eq.)
epssd	1.0d-6	criteria of the convergency for CG (KS eq.)
ratio_diis	0.3d0	criteria of the convergency for DIIS (KS eq.)
eps_scf	1.0d-6	criteria of the convergency for SCF
ncgmin	1	min. # of its. for CG (P. eq.)
ncgmax	800	max. # of its. for CG (P. eq.)
ncgres	801	restart for CG (P. eq.):N (1/N its.)
nprecon_cg	1	switch for preconditioning CG (KS eq.) (0;no 1;yes)
nprecon_diis	0	switch for preconditioning DIIS (KS eq.) (0;no 1;yes)
nsdmax	4	max. # of its. for CG (KS eq.)
nkscg	1	switch for CG (KS eq.) (0;no 1;yes)
ndiismax	4	max. # of its. for DIIS (KS eq.)
ncgscf	200	min. # of SCF its. using CG before DIIS
nretcg	2000	retry of CG:N (1/N scf)
nrrz	1	rayleigh-ritz or orthogonalization of WFs in the case of DIIS:N (1/N scf)
nchange	1	re-order eigenstates:N (1/N scf)
eta	0.2d0	mixing ratio of charge density
looplimit	1000	max. # of its. for SCF
nbrydn	20	# of steps for Broyden mixing
etamag(1)	0.5d0	mixing ratio for magnetic moment
etamag(2)	2.0d0	increment factor for mixing of magnetic moment
tmstep	0.0d0	time step of Str. Opt. (a.u.)
nmd_start	0	its. # of SO
nmd_end	1	its. # of SO (nmd_end-nmd_start is the total # of it. of SO)
ngdiis	1	# of steps for GDIIS
sconst	0.0d0	spring constant for NEB
biasx	0.0d0	electric field in x (a.u.)
biasy	0.0d0	electric field in y (a.u.)
biasz	0.0d0	electric field in z (a.u.)
tf	3.0d-3	Temp. for Fermi dist. (KT) (a.u.)
tfmin	-3.0d2	min. of expected Fermi level (a.u.)
tfmax	3.0d2	max. of expected Fermi level (a.u.)
chrgd	0.0d0	(tot.neg.charge)-(tot.pos.charge)
npolcon	0	spin pol.(0; free, 1; cf. atom.mag, 2; constr.tot.)
polconocc	2.7d0	tot. spin pol.
endjel	0.0d0	edge of jellium (if you do not use jellium, set chrjel to be zero.)
chrjel	0.0d0	charge of jellium (if you do not use jellium, set chrjel to be zero.)
fcut	1.0d-5	cutoff of force (a.u.)
npre	0	swich for computation of initial wavefunctions & charge density (0; read from files, 1; generate, 2; generate only)
nevhist	3	swich for charge potential & density (0: wf only, 1: wf+rho, 2: wf+Htr pot., 3: wf+rho+Htr pot., -1: non SCF calc.)
northo	1	# of its. for orthogonalization
lveffout	.false.	swich for outout KS effective potential Potential.txt
nso	0	spin-orbit parameters
socang(1)	0.0d0	spin-orbit parameters
socang(2)	0.0d0	spin-orbit parameters
socang(3)	0.0d0	spin-orbit parameters
eps	1.0d-16	computer epsilon
eps_eig_diis	1.0d-14	parameters for DIIS
alambda_diis	0.5d0	parameters for DIIS
alambda_min	0.1d0	parameters for DIIS
alambda_max	1.0d0	parameters for DIIS
nradmx	1502	max. # of radial grids in pseusopotential
nrprjmx	6	max. # of radial functions in pseudopotential. e.g., s2 p2 d*2 =6
nprjmx	18	max. # of projectors in pseudopotential. e.g., s2 p6 d*10 =18
lsphel	8	order of spherical integration
nlmax	4	order of spherical harminics
lrhomx	25	the number of spherical harminics
nfiltyp	1	filtering type of pseudopotential (0; King-Smith type [KS], 1; Fermi distribution [FD])
gmaxps	20.0d0	cutoff of pseusopotential (in sqrt(Ry))
psctoff	1.05d0	cutoff radius radius of pp
nqmx	400	the number of waves to expand projectors [KS]
psftrad	10.0d0	period of the waves [KS]
psctrat	1.0d0	cutoff ratio of the waves to expand projectors [KS]
psext	2.0d0	cutoff ratio of the waves to vanish the projectors outside the augmented sphere [KS]
filpp	0.02d0	filtering parameter in the case of nfiltyp=1 [FD]
rctpcc	2.0d0	cutoff radius ratio of pcc charge in the case of nfiltyp=1 [FD]
veta	0.2d0	separating parameter
new_pwx	11	parameters for Ewald summation (x, plane wave part)
new_pwy	11	parameters for Ewald summation (y, plane wave part)
new_pwz	11	parameters for Ewald summation (z, plane wave part)
new_rsx	11	parameters for Ewald summation (x, real part)
new_rsy	11	parameters for Ewald summation (y, real part)
new_rsz	11	parameters for Ewald summation (z, real part)
nint1dmax	1000	# of grid points for numerical integration for 1D periodic boundary condition
nf	4	order of finite difference for KS Eq.
nfdg	4	order of Lagrange interpolation of DG tech.
nfh	4	order of finite difference for P. Eq.
nmesh	2	the number of grids for double-grid technique (potential)
npmesh	2	the number of grids for double-grid technique (nonlocal pseudopotential)
zs_pre	0.5d0	initial spread of wave functions
pol_pre	1.5d0	initial spin polarization of charge density

Z	Symbol	Standard weight [au]
1	H	1837.18
2	He	7296.30
3	Li	12647.20
4	Be	16428.20
5	B	19698.13
6	C	21892.16
7	N	25532.16
8	O	29164.45
9	F	34631.97
10	Ne	36785.34
11	Na	41907.79
12	Mg	44303.48
13	Al	49184.34
14	Si	51194.00
15	P	56461.71
16	S	58439.98
17	Cl	64614.11
18	Ar	72820.75
19	K	71271.84
20	Ca	73057.72
21	Sc	81949.61
22	Ti	87256.20
23	V	92860.67
24	Cr	94783.09
25	Mn	100145.93
26	Fe	101799.21
27	Co	107428.64
28	Ni	106991.52
29	Cu	115837.27
30	Zn	119180.45
31	Ga	127097.25
32	Ge	132396.39
33	As	136573.71
34	Se	143955.33
35	Br	145650.61
36	Kr	152754.41
37	Rb	155798.27
38	Sr	159721.49
39	Y	162065.43
40	Zr	166291.18
41	Nb	169357.95
42	Mo	174906.15
43	Tc	178643.07
44	Ru	184239.34
45	Rh	187585.25
46	Pd	193991.79
47	Ag	196631.70
48	Cd	204918.19
49	In	209300.41
50	Sn	216395.09
51	Sb	221954.90
52	Te	232600.57
53	I	231332.70
54	Xe	239332.50
55	Cs	242271.82
56	Ba	250331.81
57	La	253209.18
58	Ce	255415.84
59	Pr	256858.95
60	Nd	262937.08
61	Pm	264318.83
62	Sm	274089.51
63	Eu	277013.43
64	Gd	286649.21
65	Tb	289703.19
66	Dy	296219.38
67	Ho	300649.60
68	Er	304894.51
69	Tm	307948.24
70	Yb	315458.14
71	Lu	318944.97
72	Hf	325367.37
73	Ta	329847.81
74	W	335119.82
75	Re	339434.60
76	Os	346768.08
77	Ir	350390.16
78	Pt	355616.38
79	Au	359048.09
80	Hg	365656.85
81	Tl	372565.59
82	Pb	377702.49
83	Bi	380947.96
84	Po	380983.69
85	At	382806.58
86	Rn	404681.24

Title	Atomic unit	Convensional unit
Charge	1 [au]	1.602177×10^-19 [C]
Charge density	1 [au]	1.081202×10¹² [C/m³]
Current	1 [au]	6.6236182×10^-3 [A]
Dipole moment	1 [au]	8.478354×10^-30 [C·m]
Dipole moment	1 [au]	2.541746 [Debye]
Electric field	1 [au]	5.142207×10¹¹ [V/m]
Electric field	1 [au]	51.42207 [V/Å]
Energy	1 [Hartree]	4.359745×10^-18 [J]
Energy	1 [Hartree]	27.211386 [eV]
Force	1 [au]	8.238723×10^-8 [N]
Force	1 [au]	51.42207 [eV/Å]
Length	1 [Bohr]	5.291772×10^-11 [m]
Length	1 [Bohr]	0.5291772 [Å]
Magnetic dipole moment	1 [au]	1.854802×10^-23 [J/T]
Magnetic flux density	1 [au]	2.350518×10⁵ [T]
Mass	1 [au]	9.109384×10^-31 [kg]
Mass	1 [au]	5.485799×10^-4 [u]
Time	1 [au]	2.418884×10^-17 [s]

Error

Element table

Hartree atomic units