The structure was created using Stillinger Weber with LAMMPS.
The command I used was the following:
mpiexec -np $PBS_NP --machinefile $PBS_NODEFILE /opt/spack/opt/spack/linux-centos7-x86_64/intel-18.0.2/cp2k-develop-fw3esv3ywfndzwchh6qphm4nfp253aco/bin/cp2k.popt -o cp2kMD.out silicon64.inp
Can the Hamiltonian be nonconvex?
Here is the input file:
@SET SYSTEM silicon8
@SET LIBDIR ~/cp2k
&GLOBAL
PROJECT ${SYSTEM}
RUN_TYPE ENERGY
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ~/abtstSi/cp2kmd/PBE/BASIS_SET
POTENTIAL_FILE_NAME ~/abtstSi/cp2kmd/PBE/GTH_POTENTIALS
&POISSON
PERIODIC XYZ
&END POISSON
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-8
MAX_SCF 500
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&KIND Si
ELEMENT Si
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q4
&END KIND
&CELL
ABC 7.68 10.86116 15.36
ALPHA_BETA_GAMMA 90.0 90.0 90.0
PERIODIC XYZ
&END CELL
&COORD
Si 7.05927 6.64266 5.37576
Si 1.76237 9.252659999999999 5.21654
Si 1.22129 10.0626 10.6935
Si 2.6313200000000005 1.9667599999999998 12.6966
Si 6.8577 8.98551 4.63333
Si 1.83598 3.60553 7.161880000000001
Si 7.35508 0.528038 5.59927
Si 3.9881700000000007 9.96088 0.6837730000000001
Si 1.8054 0.803562 4.11245
Si 7.63652 2.6251399999999996 0.546681
Si 1.08848 0.709195 1.7654
Si 0.7939940000000001 7.6549499999999995 11.3353
Si 0.123084 0.9485609999999999 9.42303
Si 6.44041 2.60145 4.83899
Si 1.42496 4.16918 15.2986
Si 4.4713 7.25779 12.83
Si 2.46468 7.359639999999999 14.24
Si 6.9968 1.29906 14.058600000000002
Si 6.08778 10.2214 15.0148
Si 3.5213200000000002 4.75244 9.93462
Si 1.8154100000000002 3.8253399999999997 11.5148
Si 5.65175 4.03603 6.687490000000001
Si 7.52268 7.27055 0.699091
Si 4.51691 2.88637 2.9541
Si 3.3048 7.84857 4.20158
Si 7.156880000000001 9.50139 1.82017
Si 7.43061 3.1365499999999997 10.5857
Si 1.0672 5.350579999999999 13.299500000000002
Si 5.28622 9.39642 12.561000000000002
Si 1.1846200000000002 0.18134899999999998 12.9538
Si 3.1005 5.90203 7.56032
Si 6.701040000000001 10.0717 7.5551
Si 5.76607 5.066889999999999 11.0669
Si 4.519260000000001 6.08691 5.54111
Si 3.41978 7.47243 1.41607
Si 4.1169 0.37773099999999993 11.3865
Si 5.632110000000001 2.36772 12.2505
Si 4.60556 7.57004 8.80234
Si 3.19236 4.68417 3.79859
Si 3.38263 1.45833 1.21872
Si 1.4199 1.16354 7.33426
Si 3.31172 2.83036 14.804700000000002
Si 6.33074 3.99995 2.03448
Si 4.865850000000001 9.68236 3.13388
Si 7.478370000000001 4.1583 8.27792
Si 4.263060000000001 0.7377769999999999 4.33558
Si 0.7445280000000001 6.71793 7.63183
Si 1.7130400000000001 5.84304 1.83262
Si 4.86432 8.66803 6.547920000000001
Si 3.16261 6.99151 10.881300000000001
Si 7.483300000000001 8.274009999999999 13.7653
Si 6.364810000000001 9.18195 10.1728
Si 0.0874567 4.91559 3.78355
Si 6.81633 6.657199999999999 9.667010000000001
Si 1.46051 3.19541 4.84721
Si 1.2459 9.04408 7.58636
Si 6.28422 5.63362 13.235
Si 5.39731 3.9856199999999995 14.5655
Si 5.41372 6.109999999999999 0.813683
Si 4.09035 2.86163 8.28733
Si 1.7804 9.85183 15.001300000000002
Si 3.10574 9.46592 9.22525
Si 4.91753 0.752929 9.04135
Si 3.5791200000000005 0.0752674 6.74137
&END COORD
&END SUBSYS
&END FORCE_EVAL
The following is the CP2K output
I can't include all the output but the following is the SCF part:
497 P_Mix/Diag. 0.40E+00 1.4 576.42755204 63.8866362031 4.07E+00
498 P_Mix/Diag. 0.40E+00 1.4 628.09173001 53.9808222782 -9.91E+00
499 P_Mix/Diag. 0.40E+00 1.4 976.73936963 69.7309890316 1.58E+01
500 P_Mix/Diag. 0.40E+00 1.4 1278.54363778 52.4883144534 -1.72E+01
Leaving inner SCF loop after reaching 500 steps.
Electronic density on regular grids: -255.9999999043 0.0000000957
Core density on regular grids: 255.9999999562 -0.0000000438
Total charge density on r-space grids: 0.0000000520
Total charge density g-space grids: 0.0000000520
Overlap energy of the core charge distribution: 0.00000000021129
Self energy of the core charge distribution: -656.51151540102558
Core Hamiltonian energy: 290.84105129210911
Hartree energy: 501.21656005088914
Exchange-correlation energy: -83.05778148873662
Total energy: 52.48831445344740
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***