[CP2K-user] Displaying restart file

Hasan Al-Mahayni hasanal... at gmail.com
Wed Jun 3 18:48:29 UTC 2020
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Hi,

I am running a simple energy calculation on a slab using ASE, with 
k-points. Usually, I get the projectname-1.restart file outputted but it 
doesn't appear here. Is there a tag or something to make it output a 
.restart file so I can continue the calculations? This is my input file:

!!! Generated by ASE !!! &MOTION &PRINT &TRAJECTORY FORMAT XYZ &END 
TRAJECTORY &CELL &END CELL &END PRINT &END MOTION &FORCE_EVAL METHOD 
Quickstep STRESS_TENSOR ANALYTICAL &DFT UKS .TRUE. CHARGE 0 MULTIPLICITY 1 
WFN_RESTART_FILE_NAME cp2k-RESTART.kp BASIS_SET_FILE_NAME BASIS_MOLOPT 
POTENTIAL_FILE_NAME POTENTIAL &MGRID NGRIDS 5 RELATIVE_CUTOFF 50 CUTOFF 
[eV] 8.000000000000000000e+02 &END MGRID &QS EPS_DEFAULT 1.0E-12 METHOD GPW 
EXTRAPOLATION USE_GUESS &END QS &SCF SCF_GUESS RESTART ADDED_MOS 200 
CHOLESKY OFF MAX_SCF 200 &SMEAR T METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE 
3.0000E+2 &END SMEAR &MIXING T METHOD BROYDEN_MIXING ALPHA 
4.0000000000000002E-01 BETA 1.5000000000000000E+00 NMIXING 5 NBUFFER 8 &END 
MIXING &END SCF &POISSON POISSON_SOLVER PERIODIC PERIODIC XYZ &END POISSON 
&KPOINTS SCHEME MONKHORST-PACK 8 8 8 FULL_GRID .TRUE. &END KPOINTS &LS_SCF 
MAX_SCF 200 &END LS_SCF &XC &XC_FUNCTIONAL &PBE &END PBE &END XC_FUNCTIONAL 
&END XC &END DFT &PRINT &STRESS_TENSOR ON &END STRESS_TENSOR &END PRINT 
&SUBSYS &COORD Cu 2.683164727356096790e+01 1.647377632857454444e+01 
1.500000000000000000e+01 Cu 2.938430275364440547e+01 
1.647377632857454444e+01 1.500000000000000000e+01 Cu 
3.193695823372784304e+01 1.647377632857454444e+01 1.500000000000000000e+01 
Cu 3.448961371381128060e+01 1.647377632857454444e+01 
1.500000000000000000e+01 Cu 2.810797501360268669e+01 
1.868444082143636109e+01 1.500000000000000000e+01 Cu 
3.066063049368612425e+01 1.868444082143636109e+01 1.500000000000000000e+01 
Cu 3.321328597376955827e+01 1.868444082143636109e+01 
1.500000000000000000e+01 Cu 3.576594145385299583e+01 
1.868444082143636109e+01 1.500000000000000000e+01 Cu 
2.938430275364440547e+01 2.089510531429818130e+01 1.500000000000000000e+01 
Cu 3.193695823372784304e+01 2.089510531429818130e+01 
1.500000000000000000e+01 Cu 3.448961371381128060e+01 
2.089510531429818130e+01 1.500000000000000000e+01 Cu 
3.704226919389471107e+01 2.089510531429818130e+01 1.500000000000000000e+01 
Cu 3.066063049368612070e+01 2.310576980716000151e+01 
1.500000000000000000e+01 Cu 3.321328597376955827e+01 
2.310576980716000151e+01 1.500000000000000000e+01 Cu 
3.576594145385299583e+01 2.310576980716000151e+01 1.500000000000000000e+01 
Cu 3.831859693393643340e+01 2.310576980716000151e+01 
1.500000000000000000e+01 Cu 2.683164727356096790e+01 
1.500000000000000000e+01 1.708423447177455046e+01 Cu 
2.938430275364440547e+01 1.500000000000000000e+01 1.708423447177455046e+01 
Cu 3.193695823372784304e+01 1.500000000000000000e+01 
1.708423447177455046e+01 Cu 3.448961371381128060e+01 
1.500000000000000000e+01 1.708423447177455046e+01 Cu 
2.810797501360268669e+01 1.721066449286181665e+01 1.708423447177455046e+01 
Cu 3.066063049368612425e+01 1.721066449286181665e+01 
1.708423447177455046e+01 Cu 3.321328597376955827e+01 
1.721066449286181665e+01 1.708423447177455046e+01 Cu 
3.576594145385299583e+01 1.721066449286181665e+01 1.708423447177455046e+01 
Cu 2.938430275364440547e+01 1.942132898572363686e+01 
1.708423447177455046e+01 Cu 3.193695823372784304e+01 
1.942132898572363686e+01 1.708423447177455046e+01 Cu 
3.448961371381128060e+01 1.942132898572363686e+01 1.708423447177455046e+01 
Cu 3.704226919389471107e+01 1.942132898572363686e+01 
1.708423447177455046e+01 Cu 3.066063049368612425e+01 
2.163199347858545352e+01 1.708423447177455046e+01 Cu 
3.321328597376955827e+01 2.163199347858545352e+01 1.708423447177455046e+01 
Cu 3.576594145385299583e+01 2.163199347858545352e+01 
1.708423447177455046e+01 Cu 3.831859693393643340e+01 
2.163199347858545352e+01 1.708423447177455046e+01 &END COORD &CELL PERIODIC 
XY A 4.314986775165566257e+01 0.000000000000000000e+00 
0.000000000000000000e+00 B 2.200037645584174584e+01 
3.810576980716000151e+01 0.000000000000000000e+00 C 
0.000000000000000000e+00 0.000000000000000000e+00 3.208423447177455046e+01 
&END CELL &KIND Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE &END KIND 
&END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT cp2k PRINT_LEVEL MEDIUM &END 
GLOBAL

Thanks, 

Hasan.
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!!! Generated by ASE !!!
&MOTION
   &PRINT
      &TRAJECTORY
         FORMAT XYZ
      &END TRAJECTORY
      &CELL
      &END CELL
   &END PRINT
&END MOTION
&FORCE_EVAL
   METHOD Quickstep
   STRESS_TENSOR ANALYTICAL
   &DFT
      UKS .TRUE.
      CHARGE 0
      MULTIPLICITY 1
      WFN_RESTART_FILE_NAME cp2k-RESTART.kp
      BASIS_SET_FILE_NAME BASIS_MOLOPT
      POTENTIAL_FILE_NAME POTENTIAL
      &MGRID
         NGRIDS 5
         RELATIVE_CUTOFF 50
         CUTOFF [eV] 8.000000000000000000e+02
      &END MGRID
      &QS
         EPS_DEFAULT 1.0E-12
         METHOD GPW
         EXTRAPOLATION USE_GUESS
      &END QS
      &SCF
         SCF_GUESS RESTART
         ADDED_MOS 200
         CHOLESKY OFF
         MAX_SCF 200
         &SMEAR T
            METHOD FERMI_DIRAC
            ELECTRONIC_TEMPERATURE 3.0000E+2
         &END SMEAR
         &MIXING T
            METHOD BROYDEN_MIXING
            ALPHA     4.0000000000000002E-01
            BETA     1.5000000000000000E+00
            NMIXING  5
            NBUFFER  8
         &END MIXING
      &END SCF
      &POISSON
         POISSON_SOLVER  PERIODIC
         PERIODIC  XYZ
      &END POISSON
      &KPOINTS
         SCHEME  MONKHORST-PACK  8  8  8
         FULL_GRID  .TRUE.
      &END KPOINTS
      &LS_SCF
         MAX_SCF 200
      &END LS_SCF
      &XC
         &XC_FUNCTIONAL
            &PBE
            &END PBE
 &END XC_FUNCTIONAL
      &END XC
   &END DFT
   &PRINT
      &STRESS_TENSOR ON
      &END STRESS_TENSOR
   &END PRINT
   &SUBSYS
      &COORD
         Cu 2.683164727356096790e+01 1.647377632857454444e+01 1.500000000000000000e+01
         Cu 2.938430275364440547e+01 1.647377632857454444e+01 1.500000000000000000e+01
         Cu 3.193695823372784304e+01 1.647377632857454444e+01 1.500000000000000000e+01
         Cu 3.448961371381128060e+01 1.647377632857454444e+01 1.500000000000000000e+01
         Cu 2.810797501360268669e+01 1.868444082143636109e+01 1.500000000000000000e+01
         Cu 3.066063049368612425e+01 1.868444082143636109e+01 1.500000000000000000e+01
         Cu 3.321328597376955827e+01 1.868444082143636109e+01 1.500000000000000000e+01
         Cu 3.576594145385299583e+01 1.868444082143636109e+01 1.500000000000000000e+01
         Cu 2.938430275364440547e+01 2.089510531429818130e+01 1.500000000000000000e+01
         Cu 3.193695823372784304e+01 2.089510531429818130e+01 1.500000000000000000e+01
         Cu 3.448961371381128060e+01 2.089510531429818130e+01 1.500000000000000000e+01
         Cu 3.704226919389471107e+01 2.089510531429818130e+01 1.500000000000000000e+01
         Cu 3.066063049368612070e+01 2.310576980716000151e+01 1.500000000000000000e+01
         Cu 3.321328597376955827e+01 2.310576980716000151e+01 1.500000000000000000e+01
         Cu 3.576594145385299583e+01 2.310576980716000151e+01 1.500000000000000000e+01
         Cu 3.831859693393643340e+01 2.310576980716000151e+01 1.500000000000000000e+01
         Cu 2.683164727356096790e+01 1.500000000000000000e+01 1.708423447177455046e+01
         Cu 2.938430275364440547e+01 1.500000000000000000e+01 1.708423447177455046e+01
         Cu 3.193695823372784304e+01 1.500000000000000000e+01 1.708423447177455046e+01
         Cu 3.448961371381128060e+01 1.500000000000000000e+01 1.708423447177455046e+01
         Cu 2.810797501360268669e+01 1.721066449286181665e+01 1.708423447177455046e+01
         Cu 3.066063049368612425e+01 1.721066449286181665e+01 1.708423447177455046e+01
         Cu 3.321328597376955827e+01 1.721066449286181665e+01 1.708423447177455046e+01
         Cu 3.576594145385299583e+01 1.721066449286181665e+01 1.708423447177455046e+01
         Cu 2.938430275364440547e+01 1.942132898572363686e+01 1.708423447177455046e+01
         Cu 3.193695823372784304e+01 1.942132898572363686e+01 1.708423447177455046e+01
         Cu 3.448961371381128060e+01 1.942132898572363686e+01 1.708423447177455046e+01
         Cu 3.704226919389471107e+01 1.942132898572363686e+01 1.708423447177455046e+01
         Cu 3.066063049368612425e+01 2.163199347858545352e+01 1.708423447177455046e+01
         Cu 3.321328597376955827e+01 2.163199347858545352e+01 1.708423447177455046e+01
         Cu 3.576594145385299583e+01 2.163199347858545352e+01 1.708423447177455046e+01
         Cu 3.831859693393643340e+01 2.163199347858545352e+01 1.708423447177455046e+01
      &END COORD
      &CELL
         PERIODIC XY
         A 4.314986775165566257e+01 0.000000000000000000e+00 0.000000000000000000e+00
         B 2.200037645584174584e+01 3.810576980716000151e+01 0.000000000000000000e+00
         C 0.000000000000000000e+00 0.000000000000000000e+00 3.208423447177455046e+01
      &END CELL
      &KIND Cu
         BASIS_SET DZVP-MOLOPT-SR-GTH
         POTENTIAL GTH-PBE
      &END KIND
   &END SUBSYS
&END FORCE_EVAL
&GLOBAL
   PROJECT cp2k
   PRINT_LEVEL MEDIUM
&END GLOBAL
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