ABINIT Discussion Forums

Hi every body
I am trying to optimize the unit cell of the attached complex but after some steps it stops as result of following problem :

================================================================================

Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 3 iscf = 5 xclevel = 2
lmnmax = 4 lnmax = 4 mband = 194 mffmem = 1
P mgfft = 5832 mkmem = 27 mpssoang= 4 mpw =1050785580
mqgrid = 291506 natom = 47 nfft = 19398656 nkpt = 27
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 0 ntypat = 5 occopt = 4
================================================================================
P This job should need less than *********** Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file :*********** Mbytes ; DEN or POT disk file : 148.002 Mbytes.
================================================================================


my input file is:
# Crystalline Irontetrahaloferrate : optimization of the lattice parameter
#Definition of occupation numbers

occopt 4
#tsmear 0.05
enunit 1
#Definition of the unit cell
acell 13.040 15.929 27.014 Angstroms
angdeg 90 90 90
rprim 13.040 0.0 0.00 # Orthorombic primitive vectors (to be scaled by acell)
0.0 15.929 0.00
0.00 0.0 27.014




#Optimization of the lattice parameters
optcell 3
ionmov 3
ntime 10
dilatmx 1.05

#Definition of the atom types
ntypat 5 # There is five type of atom
znucl 1 6 7 17 26 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom


#Definition of the atoms

natom 376 # There is 376 atoms per cell

typat 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 4*4 1*5 12*4
1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2
6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1 1*3
5*2 6*1 1*3 5*2 6*1 1*3 5*2 6*1

# H C N Cl Fe

xangst 11.026624 0.258846 20.100847
10.462644 -1.483786 18.895753
10.454298 2.044646 18.970311
13.187482 0.282421 20.433930
10.068314 0.251041 22.045315
8.533376 8.223346 20.100847
9.097356 6.480714 18.895753
9.105702 10.009146 18.970311
6.372518 8.246921 20.433930
9.491686 8.215541 22.045315
11.026624 7.705654 6.593847
10.462644 9.448286 5.388753
10.454298 5.919854 5.463311
13.187482 7.682079 6.926930
10.068314 7.713459 8.538315
8.533376 15.670154 6.593847
9.097356 17.412786 5.388753
9.105702 13.884354 5.463311
6.372518 15.646579 6.926930
9.491686 15.677959 8.538315
2.013376 15.670154 6.913153
2.577356 17.412786 8.118247
2.585702 13.884354 8.043689
-0.147482 15.646579 6.580070
2.971686 15.677959 4.968685
4.506624 7.705654 6.913153
3.942644 9.448286 8.118247
3.934298 5.919854 8.043689
6.667482 7.682079 6.580070
3.548314 7.713459 4.968685
2.013376 8.223346 20.420153
2.577356 6.480714 21.625247
2.585702 10.009146 21.550689
-0.147482 8.246921 20.087070
2.971686 8.215541 18.475685
4.506624 0.258846 20.420153
3.942644 -1.483786 21.625247
3.934298 2.044646 21.550689
6.667482 0.282421 20.087070
3.548314 0.251041 18.475685
3.903002 4.040869 13.617217
2.899835 2.386961 14.636185
3.402136 5.970986 14.513272
6.065556 3.713687 13.699610
3.335110 4.015064 11.512827
2.616998 12.005369 13.617217
3.620165 10.351461 14.636185
3.117864 13.935486 14.513272
0.454444 11.678187 13.699610
3.184890 11.979564 11.512827
3.903002 3.923631 0.110217
2.899835 5.577539 1.129185
3.402136 1.993514 1.006272
6.065556 4.250813 0.192610
3.335110 3.949436 -1.994173
2.616998 11.888131 0.110217
3.620165 13.542039 1.129185
3.117864 9.958014 1.006272
0.454444 12.215313 0.192610
3.184890 11.913936 -1.994173
9.136998 11.888131 13.396783
10.140165 13.542039 12.377815
9.637864 9.958014 12.500728
6.974444 12.215313 13.314390
9.704890 11.913936 15.501173
10.423002 3.923631 13.396783
9.419835 5.577539 12.377815
9.922136 1.993514 12.500728
12.585556 4.250813 13.314390
9.855110 3.949436 15.501173
9.136998 12.005369 26.903783
10.140165 10.351461 25.884815
9.637864 13.935486 26.007728
6.974444 11.678187 26.821390
9.704890 11.979564 29.008173
10.423002 4.040869 26.903783
9.419835 2.386961 25.884815
9.922136 5.970986 26.007728
12.585556 3.713687 26.821390
9.855110 4.015064 29.008173
7.504650 11.984980 9.091832
12.055350 4.020480 9.091832
7.504650 11.908520 22.598832
12.055350 3.944020 22.598832
5.535350 3.944020 17.922168
0.984650 11.908520 17.922168
5.535350 4.020480 4.415168
0.984650 11.984980 4.415168
6.497832 9.528728 10.662426
7.079416 8.595288 10.008687
6.875992 7.333712 10.319348
6.070120 7.013539 11.348581
5.462456 7.997951 12.048244
5.695872 9.277050 11.694361
6.624320 10.417566 10.427404
7.680560 8.824666 9.292816
7.315440 6.642393 9.833096
5.946240 6.100807 11.589006
4.876960 7.805210 12.777622
5.281200 9.987483 12.183314
0.022168 1.564228 10.662426
-0.559416 0.630788 10.008687
-0.355992 -0.630788 10.319348
0.449880 -0.950961 11.348581
1.057544 0.033451 12.048244
0.824128 1.312550 11.694361
-0.104320 2.453066 10.427404
-1.160560 0.860166 9.292816
-0.795440 -1.322107 9.833096
0.573760 -1.863693 11.589006
1.643040 -0.159290 12.777622
1.238800 2.022983 12.183314
6.497832 14.364772 24.169426
7.079416 15.298212 23.515687
6.875992 16.559788 23.826348
6.070120 16.879961 24.855581
5.462456 15.895549 25.555244
5.695872 14.616450 25.201361
6.624320 13.475934 23.934404
7.680560 15.068834 22.799816
7.315440 17.251107 23.340096
5.946240 17.792693 25.096006
4.876960 16.088290 26.284622
5.281200 13.906017 25.690314
0.022168 6.400272 24.169426
-0.559416 7.333712 23.515687
-0.355992 8.595288 23.826348
0.449880 8.915461 24.855581
1.057544 7.931049 25.555244
0.824128 6.651950 25.201361
-0.104320 5.511434 23.934404
-1.160560 7.104334 22.799816
-0.795440 9.286607 23.340096
0.573760 9.828193 25.096006
1.643040 8.123790 26.284622
1.238800 5.941517 25.690314
6.542168 6.400272 16.351574
5.960584 7.333712 17.005313
6.164008 8.595288 16.694652
6.969880 8.915461 15.665419
7.577544 7.931049 14.965756
7.344128 6.651950 15.319639
6.415680 5.511434 16.586596
5.359440 7.104334 17.721184
5.724560 9.286607 17.180904
7.093760 9.828193 15.424994
8.163040 8.123790 14.236378
7.758800 5.941517 14.830686
13.017832 14.364772 16.351574
13.599416 15.298212 17.005313
13.395992 16.559788 16.694652
12.590120 16.879961 15.665419
11.982456 15.895549 14.965756
12.215872 14.616450 15.319639
13.144320 13.475934 16.586596
14.200560 15.068834 17.721184
13.835440 17.251107 17.180904
12.466240 17.792693 15.424994
11.396960 16.088290 14.236378
11.801200 13.906017 14.830686
6.542168 1.564228 2.844574
5.960584 0.630788 3.498313
6.164008 -0.630788 3.187652
6.969880 -0.950961 2.158419
7.577544 0.033451 1.458756
7.344128 1.312550 1.812639
6.415680 2.453066 3.079596
5.359440 0.860166 4.214184
5.724560 -1.322107 3.673904
7.093760 -1.863693 1.917994
8.163040 -0.159290 0.729378
7.758800 2.022983 1.323686
13.017832 9.528728 2.844574
13.599416 8.595288 3.498313
13.395992 7.333712 3.187652
12.590120 7.013539 2.158419
11.982456 7.997951 1.458756
12.215872 9.277050 1.812639
13.144320 10.417566 3.079596
14.200560 8.824666 4.214184
13.835440 6.642393 3.673904
12.466240 6.100807 1.917994
11.396960 7.805210 0.729378
11.801200 9.987483 1.323686
6.639968 14.579814 10.467925
5.358136 14.560699 10.251813
4.574432 15.459095 10.838017
5.116896 16.395720 11.621423
6.460016 16.408463 11.848340
7.234592 15.489360 11.259435
7.172000 13.921946 10.076222
4.981280 13.921946 9.643998
3.625120 15.451130 10.697544
4.590080 17.075888 12.048244
6.859040 17.075888 12.399426
8.176080 15.482988 11.399908
-0.119968 6.615314 10.467925
1.161864 6.596199 10.251813
1.945568 7.494595 10.838017
1.403104 8.431220 11.621423
0.059984 8.443963 11.848340
-0.714592 7.524860 11.259435
-0.652000 5.957446 10.076222
1.538720 5.957446 9.643998
2.894880 7.486630 10.697544
1.929920 9.111388 12.048244
-0.339040 9.111388 12.399426
-1.656080 7.518488 11.399908
6.639968 9.313686 23.974925
5.358136 9.332801 23.758813
4.574432 8.434406 24.345017
5.116896 7.497780 25.128423
6.460016 7.485037 25.355340
7.234592 8.404140 24.766435
7.172000 9.971554 23.583222
4.981280 9.971554 23.150998
3.625120 8.442370 24.204544
4.590080 6.817612 25.555244
6.859040 6.817612 25.906426
8.176080 8.410512 24.906908
-0.119968 1.349186 23.974925
1.161864 1.368301 23.758813
1.945568 0.469906 24.345017
1.403104 -0.466720 25.128423
0.059984 -0.479463 25.355340
-0.714592 0.439640 24.766435
-0.652000 2.007054 23.583222
1.538720 2.007054 23.150998
2.894880 0.477870 24.204544
1.929920 -1.146888 25.555244
-0.339040 -1.146888 25.906426
-1.656080 0.446012 24.906908
6.400032 1.349186 16.546075
7.681864 1.368301 16.762187
8.465568 0.469906 16.175983
7.923104 -0.466720 15.392577
6.579984 -0.479463 15.165660
5.805408 0.439640 15.754565
5.868000 2.007054 16.937778
8.058720 2.007054 17.370002
9.414880 0.477870 16.316456
8.449920 -1.146888 14.965756
6.180960 -1.146888 14.614574
4.863920 0.446012 15.614092
13.159968 9.313686 16.546075
11.878136 9.332801 16.762187
11.094432 8.434406 16.175983
11.636896 7.497780 15.392577
12.980016 7.485037 15.165660
13.754592 8.404140 15.754565
13.692000 9.971554 16.937778
11.501280 9.971554 17.370002
10.145120 8.442370 16.316456
11.110080 6.817612 14.965756
13.379040 6.817612 14.614574
14.696080 8.410512 15.614092
6.400032 6.615314 3.039075
7.681864 6.596199 3.255187
8.465568 7.494595 2.668983
7.923104 8.431220 1.885577
6.579984 8.443963 1.658660
5.805408 7.524860 2.247565
5.868000 5.957446 3.430778
8.058720 5.957446 3.863002
9.414880 7.486630 2.809456
8.449920 9.111388 1.458756
6.180960 9.111388 1.107574
4.863920 7.518488 2.107092
13.159968 14.579814 3.039075
11.878136 14.560699 3.255187
11.094432 15.459095 2.668983
11.636896 16.395720 1.885577
12.980016 16.408463 1.658660
13.754592 15.489360 2.247565
13.692000 13.921946 3.430778
11.501280 13.921946 3.863002
10.145120 15.451130 2.809456
11.110080 17.075888 1.458756
13.379040 17.075888 1.107574
14.696080 15.482988 2.107092
6.259200 11.695072 6.286158
5.042568 12.094890 5.964691
4.604424 11.908520 4.705839
5.458544 11.417907 3.863002
6.686912 11.053133 4.235795
7.027256 11.199680 5.421710
6.546080 11.787460 7.212738
4.446640 12.520194 6.591416
3.729440 12.074182 4.376268
5.294240 11.277732 2.944526
7.393680 10.688359 3.619876
7.889200 10.959152 5.726968
0.260800 3.730572 6.286158
1.477432 4.130390 5.964691
1.915576 3.944020 4.705839
1.061456 3.453407 3.863002
-0.166912 3.088633 4.235795
-0.507256 3.235180 5.421710
-0.026080 3.822960 7.212738
2.073360 4.555694 6.591416
2.790560 4.109682 4.376268
1.225760 3.313232 2.944526
-0.873680 2.723859 3.619876
-1.369200 2.994652 5.726968
6.259200 12.198428 19.793158
5.042568 11.798610 19.471691
4.604424 11.984980 18.212839
5.458544 12.475593 17.370002
6.686912 12.840367 17.742795
7.027256 12.693820 18.928710
6.546080 12.106040 20.719738
4.446640 11.373306 20.098416
3.729440 11.819318 17.883268
5.294240 12.615768 16.451526
7.393680 13.205141 17.126876
7.889200 12.934348 19.233968
0.260800 4.233928 19.793158
1.477432 3.834110 19.471691
1.915576 4.020480 18.212839
1.061456 4.511093 17.370002
-0.166912 4.875867 17.742795
-0.507256 4.729320 18.928710
-0.026080 4.141540 20.719738
2.073360 3.408806 20.098416
2.790560 3.854818 17.883268
1.225760 4.651268 16.451526
-0.873680 5.240641 17.126876
-1.369200 4.969848 19.233968
6.780800 4.233928 20.727842
7.997432 3.834110 21.049309
8.435576 4.020480 22.308161
7.581456 4.511093 23.150998
6.353088 4.875867 22.778205
6.012744 4.729320 21.592290
6.493920 4.141540 19.801262
8.593360 3.408806 20.422584
9.310560 3.854818 22.637732
7.745760 4.651268 24.069474
5.646320 5.240641 23.394124
5.150800 4.969848 21.287032
12.779200 12.198428 20.727842
11.562568 11.798610 21.049309
11.124424 11.984980 22.308161
11.978544 12.475593 23.150998
13.206912 12.840367 22.778205
13.547256 12.693820 21.592290
13.066080 12.106040 19.801262
10.966640 11.373306 20.422584
10.249440 11.819318 22.637732
11.814240 12.615768 24.069474
13.913680 13.205141 23.394124
14.409200 12.934348 21.287032
6.780800 3.730572 7.220842
7.997432 4.130390 7.542309
8.435576 3.944020 8.801161
7.581456 3.453407 9.643998
6.353088 3.088633 9.271205
6.012744 3.235180 8.085290
6.493920 3.822960 6.294262
8.593360 4.555694 6.915584
9.310560 4.109682 9.130732
7.745760 3.313232 10.562474
5.646320 2.723859 9.887124
5.150800 2.994652 7.780032
12.779200 11.695072 7.220842
11.562568 12.094890 7.542309
11.124424 11.908520 8.801161
11.978544 11.417907 9.643998
13.206912 11.053133 9.271205
13.547256 11.199680 8.085290
13.066080 11.787460 6.294262
10.966640 12.520194 6.915584
10.249440 12.074182 9.130732
11.814240 11.277732 10.562474
13.913680 10.688359 9.887124
14.409200 10.959152 7.780032


#Definition of the planewave basis set

ecut 20.0 # Maximal kinetic energy cut-off, in hartree
ecutsm 0.5

#Exchange-correlation functional
ixc 11 # GGA, Perdew-Burke-Ernzerhof GGA functional

#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry

ngkpt 6 3 3 # This is a 6x3x3 orthorhombic grid, based on the primitive vectors
nshiftk 1

shiftk 0.5 0.5 0.5

#Definition of the SCF procedure
iscf 5
nstep 10 # Maximal number of SCF cycles

toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe
# This value is way too large for most realistic studies of materials


# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1


#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% psp_files = H.GGA.fhi,C.GGA.fhi,N.GGA.fhi,Cl.GGA.fhi,Fe.GGA.fhi
#%% [paral_info]
#%% max_nprocs = 1
#%% files_to_test = SOLID.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
#%% [extra_info]
#%% keywords =
#%% authors =
#%% description = Irontetrahaloferate
#%%<END TEST_INFO>