Skip to content

Commit 78c817d

Browse files
ujjawalmodanwalujjawalmodanwal
authored
nscf.out file added
1 parent 976ace9 commit 78c817d

File tree

1 file changed

+189
-0
lines changed

1 file changed

+189
-0
lines changed

‎4957/nscf.out

+189
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,189 @@
1+
2+
Program PWSCF v.6.7MaX starts on 8May2021 at 19:55:57
3+
4+
This program is part of the open-source Quantum ESPRESSO suite
5+
for quantum simulation of materials; please cite
6+
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
7+
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
8+
URL http://www.quantum-espresso.org",
9+
in publications or presentations arising from this work. More details at
10+
http://www.quantum-espresso.org/quote
11+
12+
Parallel version (MPI), running on 2 processors
13+
14+
MPI processes distributed on 1 nodes
15+
R & G space division: proc/nbgrp/npool/nimage = 2
16+
Waiting for input...
17+
Reading input from standard input
18+
Warning: card &IONS ignored
19+
Warning: card / ignored
20+
Warning: card &CELL ignored
21+
Warning: card / ignored
22+
23+
Current dimensions of program PWSCF are:
24+
Max number of different atomic species (ntypx) = 10
25+
Max number of k-points (npk) = 40000
26+
Max angular momentum in pseudopotentials (lmaxx) = 3
27+
28+
Atomic positions and unit cell read from directory:
29+
./Mn2CoGa.save/
30+
31+
file Ga.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
32+
33+
Subspace diagonalization in iterative solution of the eigenvalue problem:
34+
a serial algorithm will be used
35+
36+
37+
Parallelization info
38+
--------------------
39+
sticks: dense smooth PW G-vecs: dense smooth PW
40+
Min 4068 1628 456 243282 61498 9073
41+
Max 4069 1631 457 243287 61499 9076
42+
Sum 8137 3259 913 486569 122997 18149
43+
44+
45+
Title:
46+
Mn2CoGa
47+
48+
49+
bravais-lattice index = 2
50+
lattice parameter (alat) = 10.8849 a.u.
51+
unit-cell volume = 322.4124 (a.u.)^3
52+
number of atoms/cell = 4
53+
number of atomic types = 3
54+
number of electrons = 60.00
55+
number of Kohn-Sham states= 36
56+
kinetic-energy cutoff = 200.0000 Ry
57+
charge density cutoff = 2000.0000 Ry
58+
Exchange-correlation= SLA PW PBX PBC
59+
( 1 4 3 4 0 0 0)
60+
61+
celldm(1)= 10.884886 celldm(2)= 0.000000 celldm(3)= 0.000000
62+
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
63+
64+
crystal axes: (cart. coord. in units of alat)
65+
a(1) = ( -0.500000 0.000000 0.500000 )
66+
a(2) = ( 0.000000 0.500000 0.500000 )
67+
a(3) = ( -0.500000 0.500000 0.000000 )
68+
69+
reciprocal axes: (cart. coord. in units 2 pi/alat)
70+
b(1) = ( -1.000000 -1.000000 1.000000 )
71+
b(2) = ( 1.000000 1.000000 1.000000 )
72+
b(3) = ( -1.000000 1.000000 -1.000000 )
73+
74+
75+
PseudoPot. # 1 for Mn read from file:
76+
/home/ug2018/mst/18114017/QE_sample/SSSP_efficiency_pseudos/mn_pbe_v1.5.uspp.F.UPF
77+
MD5 check sum: 82ef2b46521d7a7d9e736dc3972e4928
78+
Pseudo is Ultrasoft + core correction, Zval = 15.0
79+
Generated by new atomic code, or converted to UPF format
80+
Using radial grid of 859 points, 6 beta functions with:
81+
l(1) = 0
82+
l(2) = 0
83+
l(3) = 1
84+
l(4) = 1
85+
l(5) = 2
86+
l(6) = 2
87+
Q(r) pseudized with 8 coefficients, rinner = 0.950 0.950 0.950
88+
0.950 0.950
89+
90+
PseudoPot. # 2 for Co read from file:
91+
/home/ug2018/mst/18114017/QE_sample/SSSP_efficiency_pseudos/Co_pbe_v1.2.uspp.F.UPF
92+
MD5 check sum: 5f91765df6ddd3222702df6e7b74a16d
93+
Pseudo is Ultrasoft + core correction, Zval = 17.0
94+
Generated by new atomic code, or converted to UPF format
95+
Using radial grid of 863 points, 6 beta functions with:
96+
l(1) = 0
97+
l(2) = 0
98+
l(3) = 1
99+
l(4) = 1
100+
l(5) = 2
101+
l(6) = 2
102+
Q(r) pseudized with 8 coefficients, rinner = 1.200 1.200 1.200
103+
1.200 1.200
104+
105+
PseudoPot. # 3 for Ga read from file:
106+
/home/ug2018/mst/18114017/QE_sample/SSSP_efficiency_pseudos/Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
107+
MD5 check sum: a27b4342b1af7e5f338de752e9ed7044
108+
Pseudo is Projector augmented-wave + core cor, Zval = 13.0
109+
Generated using "atomic" code by A. Dal Corso v.5.1
110+
Shape of augmentation charge: PSQ
111+
Using radial grid of 1205 points, 6 beta functions with:
112+
l(1) = 0
113+
l(2) = 0
114+
l(3) = 1
115+
l(4) = 1
116+
l(5) = 2
117+
l(6) = 2
118+
Q(r) pseudized with 0 coefficients
119+
120+
121+
atomic species valence mass pseudopotential
122+
Mn 15.00 54.93804 Mn( 1.00)
123+
Co 17.00 58.93319 Co( 1.00)
124+
Ga 13.00 69.72300 Ga( 1.00)
125+
126+
Starting magnetic structure
127+
atomic species magnetization
128+
Mn -0.167
129+
Co -0.083
130+
Ga 0.005
131+
132+
24 Sym. Ops. (no inversion) found
133+
134+
135+
136+
Cartesian axes
137+
138+
site n. atom positions (alat units)
139+
1 Co tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
140+
2 Mn tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
141+
3 Ga tau( 3) = ( 0.7500000 0.7500000 0.7500000 )
142+
4 Mn tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
143+
144+
number of k points= 256 (tetrahedron method)
145+
146+
Number of k-points >= 100: set verbosity='high' to print them.
147+
148+
Dense grid: 486569 G-vectors FFT dimensions: ( 120, 120, 120)
149+
150+
Smooth grid: 122997 G-vectors FFT dimensions: ( 72, 72, 72)
151+
152+
Estimated max dynamical RAM per process > 866.80 MB
153+
154+
Estimated total dynamical RAM > 1.69 GB
155+
156+
Check: negative core charge= -0.000003
157+
Generating pointlists ...
158+
new r_m : 0.1786 (alat units) 1.9442 (a.u.) for type 1
159+
new r_m : 0.1786 (alat units) 1.9442 (a.u.) for type 2
160+
new r_m : 0.1786 (alat units) 1.9442 (a.u.) for type 3
161+
162+
The potential is recalculated from file :
163+
./Mn2CoGa.save/charge-density
164+
165+
Starting wfcs are 48 randomized atomic wfcs
166+
Checking if some PAW data can be deallocated...
167+
168+
Band Structure Calculation
169+
Davidson diagonalization with overlap
170+
c_bands: 1 eigenvalues not converged
171+
c_bands: 1 eigenvalues not converged
172+
c_bands: 1 eigenvalues not converged
173+
c_bands: 1 eigenvalues not converged
174+
c_bands: 1 eigenvalues not converged
175+
176+
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
177+
Error in routine davcio (10):
178+
error writing file "./Mn2CoGa.wfc1"
179+
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
180+
181+
stopping ...
182+
--------------------------------------------------------------------------
183+
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
184+
with errorcode 1.
185+
186+
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
187+
You may or may not see output from other processes, depending on
188+
exactly when Open MPI kills them.
189+
--------------------------------------------------------------------------

0 commit comments

Comments
 (0)