Use the LSD option for an odd number of electrons

[Kit Tang]

Dear Expert,

I'm a newbie to CP2K, just started to learn about MD last week.

I'm constructing an input for radical anion CO2. (single point calculation)

however, i got this error "Use the LSD option for an odd number of electrons"

&GLOBAL

  PROJECT co2-6w

  RUN_TYPE ENERGY_FORCE

  PRINT_LEVEL LOW

&END GLOBAL

&FORCE_EVAL

METHOD Quickstep

&SUBSYS

&KIND O

ELEMENT O

BASIS_SET TZV2P-MOLOPT-GTH

POTENTIAL GTH-PBE-q6

&END KIND

&KIND H

ELEMENT H

BASIS_SET TZV2P-MOLOPT-GTH

POTENTIAL GTH-PBE-q1

&END KIND

&KIND C

ELEMENT C

BASIS_SET TZV2P-MOLOPT-GTH

POTENTIAL GTH-PBE-q4

&END KIND

&CELL

ABC 8.0 8.0 8.0

&END CELL

&COORD

O                  2.29129800   -1.18830800   -0.47113100

O                  0.36340100   -0.54189000   -2.11624300

O                  0.11560000    2.06897400   -1.26425100

  O                  0.18463600   -1.95825500    1.32803500

O                  2.04036400    1.44194800    0.70523000

O                 -0.12580300    0.67826100    2.29573900

O                 -1.88449400   -1.21917500   -0.52771200

O                 -2.10558400    0.92308900    0.18316900

H                  1.60817400   -0.97433800   -1.16834000

                 H                  2.98547000   -1.68509900   -0.90611900

                 H                 -0.44547000   -0.87949700   -1.68917300

                 H                  0.29416800    0.42859200   -1.99445000

                 H                 -0.68834500    1.86302000   -0.75927800

                 H                  0.83356900    2.02229400   -0.60641600

                 H                  0.98596400   -1.83704500    0.79754000

                 H                 -0.54600000   -1.86021900    0.69414700

                 H                  1.36730700    1.25002700    1.38629600

                 H                  2.31400700    0.56982900    0.38640600

                 H                 -0.85915200    0.90354400    1.70135400

                 H                 -0.02622800   -0.28151100    2.16433600

  C                 -2.47646900   -0.19279100   -0.17816500

&END COORD

&END SUBSYS

&DFT

BASIS_SET_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT

POTENTIAL_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS

MULTIPLICITY 2

CHARGE -1

&QS

EPS_DEFAULT 1.0E-10

&END QS

&MGRID

NGRIDS 4

CUTOFF 280

REL_CUTOFF 60

&END MGRID

&XC

&XC_FUNCTIONAL PBE

&END XC_FUNCTIONAL

&END XC

&SCF

SCF_GUESS ATOMIC

EPS_SCF 1.0E-7

MAX_SCF 300

&DIAGONALIZATION ON

ALGORITHM STANDARD

&END DIAGONALIZATION

&MIXING T

METHOD BROYDEN_MIXING

ALPHA 0.4

NBROYDEN 8

&END MIXING

&END SCF

&END DFT

&PRINT

&FORCES ON

&END FORCES

&END PRINT

&END FORCE_EVAL

Im not sure if i did it correctly. Please correct me if i were wrong.

Rgds

Alfred

[Zhendong Guo]

Dear Alfred

    You make a very very small mistake. Nowadays, the total number of electrons in your system is  even. So should add "LSD"  command into your input file. Please Put "LSD" after "CHARGE -1". Everything will be fine. Best regards.

zhendong

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[Kit Tang]

Hi Zhendong,

Thanks for your suggestion.

It's work.

Rgds

Alfred

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[vasanth kumar]

Hi Scott.

I am facing the same problem and I added LCD as suggested by Zhendong. But, same error is being displayed. Can u tell exactly where it has to be added. 

I added it like below

&DFT

   CHARGE 0

   LSD

   MULTIPLICITY 1

   BASIS_SET_FILE_NAME GTH_BASIS_SETS

   POTENTIAL_FILE_NAME  GTH_POTENTIALS

   &QS

     EPS_DEFAULT 1.0E-7

   &END QS

[Manjusha Chugh]

Hi Vasant, 

Multiplicity 1 would mean that you do not have odd number of electrons. So, no need to use LSD option. Check number of electrons in your system. If one unpaired electron is there, use LSD option along with Multiplicity 2.

Regards, 

Manjusha Chugh

University of Paderborn 

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/c7df191d-e713-4a71-9684-cd46fb88fcaan%40googlegroups.com.

[vasanth kumar]

Hi Manjusha

I went wrong in multiplicity. Its working now.

Thank you very much

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With Regards

Dr. V. Vasantha Kumar

Assoc. Prof. of Physics

Vignan Institute of Technology and Science

Hyderabad.

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