Nd-Fe-B Convergence

Posted on : March 18, 2015 (Wed) 02:25:41

by convergence

Dear All,

I have download Dear Mr. or Mrs. Relevant,

I have just installed the latest version of kkrAkai (18 February 2015). When I compile the code it gives me penmp instead of specx. Nevertheless, I am able create simple outputs in in file as in the manual. So my first question is it really ok to use that penmp ?

Lastly, I am trying to converge my system which has both transition metals and rare earth elements as shown in below. The result is also comes later. Could anyone of you please give me some feedbacks regarding the convergence problem. My specx parameters is following:

& (natmmx=68, ncmpmx=9, msizmx=668, mxlmx=4, nk1x=10, nk3x=0,
& msex=201, ngmx=15, nrpmx=650, ngpmx=650, npmx=350, msr=400)

---- Input file ----
c--------------- Nd2Fe14B ----------------
go data/nd2fe14b_1
st 16.63 1.3852, , , , ,
0.001 1.4 sra mjw mag 2nd
update 0 100 0.005

9
B_g 1 0 0 2 5 100
Fe_c 1 0 0 2 26 100
Fe_e 1 0 0 2 26 100
Fe_j1 1 0 0 2 26 100
Fe_j2 1 0 0 2 26 100
Fe_k1 1 0 0 2 26 100
Fe_k2 1 0 0 2 26 100
Nd_f 1 0 0 2 60 100
Nd_g 1 0 0 2 60 100

68
0.368000a 0.632000b 0.000000c B_g
0.632000a 0.368000b 0.000000c B_g
0.868000a 0.868000b 0.500000c B_g
0.132000a 0.132000b 0.500000c B_g
0.000000a 0.500000b 0.000000c Fe_c
0.000000a 0.500000b 0.500000c Fe_c
0.500000a 0.000000b 0.000000c Fe_c
0.500000a 0.000000b 0.500000c Fe_c
0.500000a 0.500000b 0.113000c Fe_e
0.000000a 0.000000b 0.613000c Fe_e
0.000000a 0.000000b 0.387000c Fe_e
0.500000a 0.500000b 0.887000c Fe_e
0.097000a 0.097000b 0.205000c Fe_j1
0.903000a 0.903000b 0.205000c Fe_j1
0.403000a 0.597000b 0.705000c Fe_j1
0.597000a 0.403000b 0.705000c Fe_j1
0.403000a 0.597000b 0.295000c Fe_j1
0.597000a 0.403000b 0.295000c Fe_j1
0.097000a 0.097000b 0.795000c Fe_j1
0.903000a 0.903000b 0.795000c Fe_j1
0.318000a 0.318000b 0.247000c Fe_j2
0.682000a 0.682000b 0.247000c Fe_j2
0.182000a 0.818000b 0.747000c Fe_j2
0.818000a 0.182000b 0.747000c Fe_j2
0.182000a 0.818000b 0.253000c Fe_j2
0.818000a 0.182000b 0.253000c Fe_j2
0.318000a 0.318000b 0.753000c Fe_j2
0.682000a 0.682000b 0.753000c Fe_j2
0.224000a 0.568000b 0.128000c Fe_k1
0.776000a 0.432000b 0.128000c Fe_k1
0.932000a 0.724000b 0.628000c Fe_k1
0.068000a 0.276000b 0.628000c Fe_k1
0.276000a 0.068000b 0.372000c Fe_k1
0.724000a 0.932000b 0.372000c Fe_k1
0.568000a 0.224000b 0.872000c Fe_k1
0.432000a 0.776000b 0.128000c Fe_k1
0.776000a 0.432000b 0.872000c Fe_k1
0.224000a 0.568000b 0.872000c Fe_k1
0.068000a 0.276000b 0.372000c Fe_k1
0.932000a 0.724000b 0.372000c Fe_k1
0.724000a 0.932000b 0.628000c Fe_k1
0.276000a 0.068000b 0.628000c Fe_k1
0.432000a 0.776000b 0.872000c Fe_k1
0.568000a 0.224000b 0.128000c Fe_k1
0.039000a 0.359000b 0.176000c Fe_k2
0.961000a 0.641000b 0.176000c Fe_k2
0.141000a 0.539000b 0.676000c Fe_k2
0.859000a 0.461000b 0.676000c Fe_k2
0.461000a 0.859000b 0.324000c Fe_k2
0.539000a 0.141000b 0.324000c Fe_k2
0.359000a 0.039000b 0.824000c Fe_k2
0.641000a 0.961000b 0.176000c Fe_k2
0.961000a 0.641000b 0.824000c Fe_k2
0.039000a 0.359000b 0.824000c Fe_k2
0.859000a 0.461000b 0.324000c Fe_k2
0.141000a 0.539000b 0.324000c Fe_k2
0.539000a 0.141000b 0.676000c Fe_k2
0.461000a 0.859000b 0.676000c Fe_k2
0.641000a 0.961000b 0.824000c Fe_k2
0.359000a 0.039000b 0.176000c Fe_k2
0.266000a 0.266000b 0.000000c Nd_f
0.734000a 0.734000b 0.000000c Nd_f
0.234000a 0.766000b 0.500000c Nd_f
0.766000a 0.234000b 0.500000c Nd_f
0.139000a 0.861000b 0.000000c Nd_g
0.861000a 0.139000b 0.000000c Nd_g
0.639000a 0.639000b 0.500000c Nd_g
0.361000a 0.361000b 0.500000c Nd_g

--- Output file ----
14-Mar-2015

OpenMP required stack size: 419489848.
Use the followings command for Linux csh/tcsh:
------------------------------
setenv KMP_STACKSIZE 420M
limit stacksize unlimited
setenv OMP_NUM_THREADS n
------------------------------
Here, n is the number of threads to be used, maybe 8

meshr mse ng mxl
400 35 15 3



data read in
go=go file=data/nd2fe14b_1
brvtyp=st a= 16.63000 c/a= 1.38520 b/a= 0.00000
alpha= 0.0 beta= 0.0 gamma= 0.0
edelt= 1.0E-03 ewidth= 1.400 reltyp=sra sdftyp=mjw magtyp=mag
record=2nd outtyp=update bzqlty=0 maxitr=100 pmix= 0.00500
ntyp= 9 natm=68 ncmpx= 9


complex energy mesh
1( -1.4000, 0.0000) 2( -1.3998, 0.0033) 3( -1.3989, 0.0077)
4( -1.3968, 0.0133) 5( -1.3923, 0.0206) 6( -1.3838, 0.0299)
7( -1.3685, 0.0415) 8( -1.3426, 0.0555) 9( -1.3009, 0.0718)
10( -1.2376, 0.0897) 11( -1.1477, 0.1076) 12( -1.0290, 0.1236)
13( -0.8850, 0.1350) 14( -0.7254, 0.1399) 15( -0.5645, 0.1374)
16( -0.4167, 0.1280) 17( -0.2926, 0.1138) 18( -0.1964, 0.0972)
19( -0.1268, 0.0804) 20( -0.0793, 0.0647) 21( -0.0483, 0.0511)
22( -0.0289, 0.0398) 23( -0.0170, 0.0306) 24( -0.0099, 0.0234)
25( -0.0057, 0.0178) 26( -0.0032, 0.0135) 27( -0.0018, 0.0102)
28( -0.0010, 0.0077) 29( -0.0006, 0.0058) 30( -0.0003, 0.0043)
31( -0.0002, 0.0032) 32( -0.0001, 0.0024) 33( -0.0001, 0.0018)
34( -0.0000, 0.0014) 35( -0.0000, 0.0010)

file to be accessed=data/nd2fe14b_1
created

lattice constant
bravais=st a= 16.63000 c/a= 1.3852 b/a= 1.0000
alpha= 90.00 beta= 90.00 gamma= 90.00

primitive translation vectors
a=( 1.00000 0.00000 0.00000)
b=( 0.00000 1.00000 0.00000)
c=( 0.00000 0.00000 1.38520)

reciprocal lattice vectors
ga=( 1.00000 0.00000 0.00000)
gb=( 0.00000 1.00000 0.00000)
gc=( 0.00000 0.00000 0.72192)

type of site
type=B_g rmt= 0.11076 field= 0.000 lmxtyp= 2
component= 1 anclr= 5. conc= 1.0000
type=Fe_c rmt= 0.14621 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000
type=Fe_e rmt= 0.13286 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000
type=Fe_j1 rmt= 0.13567 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000
type=Fe_j2 rmt= 0.14190 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000
type=Fe_k1 rmt= 0.12646 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000
type=Fe_k2 rmt= 0.13567 field= 0.000 lmxtyp= 2
component= 1 anclr= 26. conc= 1.0000
type=Nd_f rmt= 0.20806 field= 0.000 lmxtyp= 2
component= 1 anclr= 60. conc= 1.0000
type=Nd_g rmt= 0.19658 field= 0.000 lmxtyp= 2
component= 1 anclr= 60. conc= 1.0000

atoms in the unit cell
position= 0.36800000 0.63200000 0.00000000 type=B_g
position= 0.63200000 0.36800000 0.00000000 type=B_g
position= 0.86800000 0.86800000 0.69260000 type=B_g
position= 0.13200000 0.13200000 0.69260000 type=B_g
position= 0.00000000 0.50000000 0.00000000 type=Fe_c
position= 0.00000000 0.50000000 0.69260000 type=Fe_c
position= 0.50000000 0.00000000 0.00000000 type=Fe_c
position= 0.50000000 0.00000000 0.69260000 type=Fe_c
position= 0.50000000 0.50000000 0.15652760 type=Fe_e
position= 0.00000000 0.00000000 0.84912760 type=Fe_e
position= 0.00000000 0.00000000 0.53607240 type=Fe_e
position= 0.50000000 0.50000000 1.22867240 type=Fe_e
position= 0.09700000 0.09700000 0.28396600 type=Fe_j1
position= 0.90300000 0.90300000 0.28396600 type=Fe_j1
position= 0.40300000 0.59700000 0.97656600 type=Fe_j1
position= 0.59700000 0.40300000 0.97656600 type=Fe_j1
position= 0.40300000 0.59700000 0.40863400 type=Fe_j1
position= 0.59700000 0.40300000 0.40863400 type=Fe_j1
position= 0.09700000 0.09700000 1.10123400 type=Fe_j1
position= 0.90300000 0.90300000 1.10123400 type=Fe_j1
position= 0.31800000 0.31800000 0.34214440 type=Fe_j2
position= 0.68200000 0.68200000 0.34214440 type=Fe_j2
position= 0.18200000 0.81800000 1.03474440 type=Fe_j2
position= 0.81800000 0.18200000 1.03474440 type=Fe_j2
position= 0.18200000 0.81800000 0.35045560 type=Fe_j2
position= 0.81800000 0.18200000 0.35045560 type=Fe_j2
position= 0.31800000 0.31800000 1.04305560 type=Fe_j2
position= 0.68200000 0.68200000 1.04305560 type=Fe_j2
position= 0.22400000 0.56800000 0.17730560 type=Fe_k1
position= 0.77600000 0.43200000 0.17730560 type=Fe_k1
position= 0.93200000 0.72400000 0.86990560 type=Fe_k1
position= 0.06800000 0.27600000 0.86990560 type=Fe_k1
position= 0.27600000 0.06800000 0.51529440 type=Fe_k1
position= 0.72400000 0.93200000 0.51529440 type=Fe_k1
position= 0.56800000 0.22400000 1.20789440 type=Fe_k1
position= 0.43200000 0.77600000 0.17730560 type=Fe_k1
position= 0.77600000 0.43200000 1.20789440 type=Fe_k1
position= 0.22400000 0.56800000 1.20789440 type=Fe_k1
position= 0.06800000 0.27600000 0.51529440 type=Fe_k1
position= 0.93200000 0.72400000 0.51529440 type=Fe_k1
position= 0.72400000 0.93200000 0.86990560 type=Fe_k1
position= 0.27600000 0.06800000 0.86990560 type=Fe_k1
position= 0.43200000 0.77600000 1.20789440 type=Fe_k1
position= 0.56800000 0.22400000 0.17730560 type=Fe_k1
position= 0.03900000 0.35900000 0.24379520 type=Fe_k2
position= 0.96100000 0.64100000 0.24379520 type=Fe_k2
position= 0.14100000 0.53900000 0.93639520 type=Fe_k2
position= 0.85900000 0.46100000 0.93639520 type=Fe_k2
position= 0.46100000 0.85900000 0.44880480 type=Fe_k2
position= 0.53900000 0.14100000 0.44880480 type=Fe_k2
position= 0.35900000 0.03900000 1.14140480 type=Fe_k2
position= 0.64100000 0.96100000 0.24379520 type=Fe_k2
position= 0.96100000 0.64100000 1.14140480 type=Fe_k2
position= 0.03900000 0.35900000 1.14140480 type=Fe_k2
position= 0.85900000 0.46100000 0.44880480 type=Fe_k2
position= 0.14100000 0.53900000 0.44880480 type=Fe_k2
position= 0.53900000 0.14100000 0.93639520 type=Fe_k2
position= 0.46100000 0.85900000 0.93639520 type=Fe_k2
position= 0.64100000 0.96100000 1.14140480 type=Fe_k2
position= 0.35900000 0.03900000 0.24379520 type=Fe_k2
position= 0.26600000 0.26600000 0.00000000 type=Nd_f
position= 0.73400000 0.73400000 0.00000000 type=Nd_f
position= 0.23400000 0.76600000 0.69260000 type=Nd_f
position= 0.76600000 0.23400000 0.69260000 type=Nd_f
position= 0.13900000 0.86100000 0.00000000 type=Nd_g
position= 0.86100000 0.13900000 0.00000000 type=Nd_g
position= 0.63900000 0.63900000 0.69260000 type=Nd_g
position= 0.36100000 0.36100000 0.69260000 type=Nd_g

***wrn in spmain...eof detected; data generated
***msg in spmain...new ew, ez generated
ew= -0.00002 ez= 0.90300

preta= 0.25306 eta= 0.25306

symop E C4*3 C2*3 C4^3*3 C3*4 C3^2*4 C2'*6
g 1 0 0 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0
u 1 0 0 1 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0

last= 243 np=221 nt= 277 nrpt= 419 nk= 1 nd=2997

itr= 1 rms error = -1.382
itr= 2 rms error = -1.647
itr= 3 rms error = -2.007
itr= 4 rms error = -2.415
itr= 5 rms error = -2.847
itr= 6 rms error = -3.295
itr= 7 rms error = -3.835
itr= 8 rms error = -4.502
itr= 9 rms error = -5.140
itr= 10 rms error = -5.495
itr= 11 rms error = -5.693
itr= 12 rms error = -5.973
itr= 13 rms error = -6.300
interval= 13 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -13.2883
2s 2.000 -0.8117
2p 1.000 -0.4166



itr= 1 rms error = 0.245
itr= 2 rms error = -0.412
itr= 3 rms error = -0.968
itr= 4 rms error = -1.457
itr= 5 rms error = -2.013
itr= 6 rms error = -1.939
itr= 7 rms error = -2.969
itr= 8 rms error = -2.905
itr= 9 rms error = -3.629
itr= 10 rms error = -4.314
itr= 11 rms error = -4.424
itr= 12 rms error = -4.622
itr= 13 rms error = -5.397
itr= 14 rms error = -5.756
itr= 15 rms error = -6.237
interval= 15 cpu time= 0.00 sec

nl cnf energy
-----------------------------------
1s 2.000 -508.5203
2s 2.000 -59.2074
2p 6.000 -51.1807
3s 2.000 -6.8027
3p 6.000 -4.4563
3d 6.000 -0.6696
4s 2.000 -0.4930



itr= 1 rms error = -0.305
itr= 2 rms error = -1.077
itr= 3 rms error = -1.436
itr= 4 rms error = -2.053
itr= 5 rms error = -2.455
itr= 6 rms error = -2.793
itr= 7 rms error = -3.263
itr= 8 rms error = -3.407
itr= 9 rms error = -3.933
itr= 10 rms error = -4.518
itr= 11 rms error = -4.857
itr= 12 rms error = -5.255
itr= 13 rms error = -6.124
interval= 13 cpu time= 0.01 sec

nl cnf energy
-----------------------------------
1s 2.000 -3019.4299
2s 2.000 -473.2703
2p 6.000 -448.7458
3s 2.000 -102.3721
3p 6.000 -91.6317
3d 10.000 -71.5577
4s 2.000 -20.0555
4p 6.000 -15.9895
4d 10.000 -8.8082
5s 2.000 -2.7263
5p 6.000 -1.6527
4f 4.000 -0.4141
6s 2.000 -0.3153



record 1 will be overlaied by input and
record 2 will be replaced by new output.

core configuration for Z= 5
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 26
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 26
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 26
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 26
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 26
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 26
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0
down 1 1 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0

core configuration for Z= 60
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 5 1 3 5 1 3 3 0 0 0 0 0 0
down 1 1 3 1 3 5 1 3 5 1 3 0 0 0 0 0 0 0

core configuration for Z= 60
state 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p 4f 5d 6s 6p 5f 6d 7s
up 1 1 3 1 3 5 1 3 5 1 3 3 0 0 0 0 0 0
down 1 1 3 1 3 5 1 3 5 1 3 0 0 0 0 0 0 0

***** self-consistent iteration starts *****
B_g_4 Fe_c_4 Fe_e_4 Fe_j1_8 Fe_j2_8 Fe_k1_16 Fe_k2_16 Nd_f_4 Nd_g_4
itr= 1 neu= 104.3104 moment= -2.5857 te=-296054.09939863 err= 1.513
itr= 2 neu= 108.6616 moment= 13.1022 te=-296120.61406239 err= 1.541
itr= 3 neu= 96.8834 moment= 3.6491 te=-296224.99080091 err= 1.409
itr= 4 neu= 50.4037 moment= 1.7402 te=-296291.34575186 err= 1.155
itr= 5 neu= 7.0567 moment= 7.0332 te=-296324.95828229 err= 1.038
itr= 6 neu= -27.7274 moment= 1.8338 te=-296341.64122124 err= 0.975
itr= 7 neu= -49.3845 moment= 4.7395 te=-296336.39980232 err= 0.964
itr= 8 neu= -53.3852 moment= -9.4054 te=-296342.66401863 err= 0.925
itr= 9 neu= -41.9677 moment= -2.5932 te=-296351.05491598 err= 0.894
itr= 10 neu= -23.7620 moment= 5.0905 te=-296355.93315059 err= 0.990
itr= 11 neu= -10.5219 moment= -1.8420 te=-296354.27650120 err= 1.014
itr= 12 neu= -3.0817 moment= 0.7868 te=-296355.35115097 err= 0.992
itr= 13 neu= 3.0455 moment= 1.1088 te=-296356.67353485 err= 0.956
itr= 14 neu= 4.7629 moment= 1.1551 te=-296357.59910342 err= 0.910
itr= 15 neu= 4.6626 moment= 1.1603 te=-296358.00865712 err= 0.862
itr= 16 neu= 3.5546 moment= 1.0879 te=-296358.28167495 err= 0.822
itr= 17 neu= 2.3343 moment= 0.4634 te=-296358.63832122 err= 0.788
itr= 18 neu= 1.0320 moment= 0.1080 te=-296359.03117601 err= 0.757
itr= 19 neu= -0.3604 moment= -0.0407 te=-296359.34764953 err= 0.731
itr= 20 neu= -1.3803 moment= -0.2420 te=-296359.58975088 err= 0.711
itr= 21 neu= -1.7610 moment= -0.4445 te=-296359.80861784 err= 0.698
itr= 22 neu= -1.6894 moment= -0.6422 te=-296360.04662881 err= 0.679
itr= 23 neu= -1.3210 moment= -0.8142 te=-296360.28607560 err= 0.651
itr= 24 neu= -0.8118 moment= -0.9786 te=-296360.51179097 err= 0.616
itr= 25 neu= -0.2738 moment= -1.1480 te=-296360.71952500 err= 0.575
itr= 26 neu= 0.2179 moment= -1.3321 te=-296360.90865490 err= 0.531
itr= 27 neu= 0.6248 moment= -1.5317 te=-296361.07697547 err= 0.509
itr= 28 neu= 0.9233 moment= -1.7520 te=-296361.22305553 err= 0.494
itr= 29 neu= 1.0734 moment= -1.9912 te=-296361.34798720 err= 0.481
itr= 30 neu= 1.0575 moment= -2.2096 te=-296361.45816477 err= 0.468
itr= 31 neu= 0.9185 moment= -2.3873 te=-296361.55419225 err= 0.457
itr= 32 neu= 0.7193 moment= -2.5365 te=-296361.63907658 err= 0.447
itr= 33 neu= 0.5111 moment= -2.6737 te=-296361.71410114 err= 0.439
itr= 34 neu= 0.3261 moment= -2.8055 te=-296361.78116448 err= 0.431
itr= 35 neu= 0.1825 moment= -2.9319 te=-296361.84136810 err= 0.425
itr= 36 neu= 0.0864 moment= -3.0511 te=-296361.89528617 err= 0.420
itr= 37 neu= 0.0352 moment= -3.1627 te=-296361.94260179 err= 0.414
itr= 38 neu= 0.0208 moment= -3.2674 te=-296361.98159055 err= 0.407
itr= 39 neu= 0.0329 moment= -3.3660 te=-296362.00983117 err= 0.398
itr= 40 neu= 0.0617 moment= -3.4598 te=-284361.93795816 err= 0.474
nclr= 60 j= 12
***err in cstate...no convergence

[Re:01] Nd-Fe-B Convergence

Posted on : March 25, 2015 (Wed) 05:39:17

by Hitoshi GOMI

> So my first question is it really ok to use that penmp ?

Please edit the makefile, in order not to use the openMP.

# If openMP is not installed the following two lines should be
# replaced by
omp =
nomp =
#omp = -openmp
#nomp = -openmp-stubs

> Could anyone of you please give me some feedbacks regarding the convergence problem.

I have little confidence in my answer, because I am not a developer, and I have never tried such a complicated system...

Basically, more than 1 is required for bzqlty to converge. bzqlty=0 is used only for test calculation. And, mxl=3 is required for Nd. Spin-orbit coupling is possibly important.

How about trying this?

go data/nd2fe14b_srals
st 16.63, 1.3852, , , , ,
0.001 1.4 srals mjw mag 2nd
update 1 200 0.02

9
B_g 1 0 0 2 5 100
Fe_c 1 0 0 2 26 100
Fe_e 1 0 0 2 26 100
Fe_j1 1 0 0 2 26 100
Fe_j2 1 0 0 2 26 100
Fe_k1 1 0 0 2 26 100
Fe_k2 1 0 0 2 26 100
Nd_f 1 0 0 3 60 100
Nd_g 1 0 0 3 60 100
...

Hitoshi