[CPMD-list] how use pseudopotential in Giannozzi's format
Eduardo Ariel Menendez P
emenendez at macul.ciencias.uchile.cl
Fri Sep 3 18:36:48 CEST 2004
Hello,
I need to run CPMD with a pseudopotential generated with the code of
Paolo Giannozzi. (file Te.pz-mt_spd.NC)
I tested this file with the codes FPMD and PWSCF (converted to format
UPF).
I am unable to use it with CPMD, probably because the format isno correct.
question 1) Can I use the file directly or using any tool to convert to
the CPMD format (what is the native CPMD format?)
question 2) Can CPMD use a Giannozzi's pseudopotential with a non-linear
core correction?
Thanks
Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
Ñuñoa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/
Follows my input file, output file, and pseudopotential files.
&CPMD
OPTIMIZE WAVEFUNCTION
MAXSTEP
1000
&END
&DFT
NEWCODE
FUNCTIONAL LDA
GC-CUTOFF
0.1E-07
&END
&SYSTEM
ANGSTROM
SYMMETRY
2
CELL
6.481 1.0 1.0 0 0 0
CUTOFF
12.0
CHARGE
0.0
&END
&ATOMS
*Cd.pz-mt.UPF KLEINMAN-BYLANDER UPF
LMAX=D LOC=P
1
0.000000 0.000000 0.000000
*Te.pz-mt_spd.NC KLEINMAN-BYLANDER
LMAX=D LOC=P
1
1.62025 1.62025 1.62025
&END
Output file
PROGRAM CPMD STARTED AT: Fri Sep 3 12:30:27 2004
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VERSION 3.9.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Aug 13 2004 -- 13:52:08 ***
THE INPUT FILE IS: cdte.tegia.inp
THIS JOB RUNS ON:
THE CURRENT DIRECTORY IS:
/home/eariel/mycpmd/CdTe
THE TEMPORARY DIRECTORY IS:
/home/eariel/mycpmd/CdTe
THE PROCESS ID IS: 3130
THE JOB WAS SUBMITTED BY: eariel
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 2012/ 23160 kBYTES ***
RECPNEW| &ATOM SECTION NOT FOUND
PROGRAM STOPS IN SUBROUTINE RECPNEW|
Pseudopotential file for Te follows (in Giannozzi's format):
slapz
'Te' 6.0 2 0 0 .T. 1 .F.! MT cc1.00 5S2.00 Rc=1.73 5P3.00 Rc=1.91 5D1.00 Rc=4.48
52.00 -8.0000 0.050000 321 3
Pseudopot. l=0
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
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0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
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0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01
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0.97870364E+00 0.96399352E+00 0.94629867E+00 0.92500430E+00
0.89937118E+00 0.86851202E+00 0.83136407E+00 0.78665784E+00
0.73288178E+00 0.66824322E+00 0.59062631E+00 0.49754862E+00
0.38611894E+00 0.25300077E+00 0.94388162E-01 -0.93996209E-01
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-0.18891939E+01 -0.17970568E+01 -0.17094133E+01 -0.16260443E+01
-0.15467411E+01 -0.14713057E+01 -0.13995493E+01 -0.13312925E+01
-0.12663646E+01 -0.12046032E+01 -0.11458540E+01 -0.10899701E+01
-0.10368116E+01 -0.98624571E+00 -0.93814594E+00 -0.89239202E+00
-0.84886955E+00 -0.80746969E+00 -0.76808892E+00 -0.73062878E+00
-0.69499560E+00 -0.66110026E+00 -0.62885802E+00 -0.59818825E+00
-0.56901427E+00 -0.54126311E+00 -0.51486540E+00 -0.48975512E+00
-0.46586948E+00 -0.44314876E+00 -0.42153614E+00 -0.40097758E+00
-0.38142167E+00 -0.36281952E+00 -0.34512460E+00 -0.32829267E+00
-0.31228165E+00 -0.29705150E+00 -0.28256412E+00 -0.26878331E+00
-0.25567459E+00 -0.24320519E+00 -0.23134394E+00 -0.22006116E+00
-0.20932865E+00
Pseudopot. l=1
-0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
-0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
-0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
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-0.46072992E+01 -0.46072992E+01 -0.46072992E+01 -0.46072992E+01
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-0.46073018E+01 -0.46073020E+01 -0.46073023E+01 -0.46073027E+01
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-0.20932865E+00
Pseudopot. l=2
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Wavefunction 5S
0 2.00
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0.29103082E+00 0.24918921E+00 0.21082052E+00 0.17616690E+00
0.14533798E+00 0.11832451E+00 0.95014762E-01 0.75212752E-01
0.58657410E-01 0.45041885E-01 0.34032067E-01 0.25283589E-01
0.18456651E-01 0.13228185E-01 0.93010933E-02 0.64104745E-02
0.43269978E-02 0.28577345E-02 0.18449012E-02 0.11630405E-02
0.71518231E-03 0.42849092E-03 0.24982907E-03 0.14156724E-03
0.77859027E-04 0.41500457E-04 0.21405576E-04 0.10666441E-04
0.51260171E-05 0.23711502E-05 0.10535947E-05 0.44884259E-06
0.18294297E-06 0.71173128E-07 0.26364073E-07 0.92741189E-08
0.30893375E-08 0.97186014E-09 0.28726160E-09 0.79033310E-10
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
Wavefunction 5P
1 4.00
0.10223330E-10 0.11298527E-10 0.12486803E-10 0.13800052E-10
0.15251416E-10 0.16855421E-10 0.18628121E-10 0.20587258E-10
0.22752439E-10 0.25145333E-10 0.27789891E-10 0.30712580E-10
0.33942650E-10 0.37512429E-10 0.41457646E-10 0.45817785E-10
0.50636483E-10 0.55961969E-10 0.61847540E-10 0.68352103E-10
0.75540756E-10 0.83485447E-10 0.92265688E-10 0.10196936E-09
0.11269357E-09 0.12454565E-09 0.13764423E-09 0.15212040E-09
0.16811904E-09 0.18580028E-09 0.20534107E-09 0.22693697E-09
0.25080414E-09 0.27718145E-09 0.30633287E-09 0.33855018E-09
0.37415582E-09 0.41350613E-09 0.45699494E-09 0.50505752E-09
0.55817489E-09 0.61687865E-09 0.68175634E-09 0.75345729E-09
0.83269908E-09 0.92027481E-09 0.10170610E-08 0.11240262E-08
0.12422411E-08 0.13728887E-08 0.15172766E-08 0.16768500E-08
0.18532059E-08 0.20481092E-08 0.22635108E-08 0.25015663E-08
0.27646583E-08 0.30554200E-08 0.33767613E-08 0.37318984E-08
0.41243855E-08 0.45581510E-08 0.50375359E-08 0.55673382E-08
0.61528602E-08 0.67999622E-08 0.75151204E-08 0.83054926E-08
0.91789888E-08 0.10144352E-07 0.11211242E-07 0.12390339E-07
0.13693442E-07 0.15133594E-07 0.16725208E-07 0.18484214E-07
0.20428215E-07 0.22576669E-07 0.24951079E-07 0.27575206E-07
0.30475316E-07 0.33680433E-07 0.37222635E-07 0.41137374E-07
0.45463829E-07 0.50245302E-07 0.55529646E-07 0.61369750E-07
0.67824063E-07 0.74957182E-07 0.82840498E-07 0.91552909E-07
0.10118161E-06 0.11182298E-06 0.12358350E-06 0.13658089E-06
0.15094523E-06 0.16682028E-06 0.18436492E-06 0.20375474E-06
0.22518382E-06 0.24886661E-06 0.27504013E-06 0.30396636E-06
0.33593478E-06 0.37126534E-06 0.41031166E-06 0.45346451E-06
0.50115579E-06 0.55386280E-06 0.61211306E-06 0.67648955E-06
0.74763657E-06 0.82626619E-06 0.91316536E-06 0.10092038E-05
0.11153427E-05 0.12326443E-05 0.13622826E-05 0.15055551E-05
0.16638957E-05 0.18388891E-05 0.20322867E-05 0.22460241E-05
0.24822405E-05 0.27433000E-05 0.30318153E-05 0.33506740E-05
0.37030674E-05 0.40925222E-05 0.45229364E-05 0.49986176E-05
0.55243266E-05 0.61053248E-05 0.67474271E-05 0.74570598E-05
0.82413252E-05 0.91080723E-05 0.10065976E-04 0.11124623E-04
0.12294609E-04 0.13587643E-04 0.15016666E-04 0.16595981E-04
0.18341393E-04 0.20270371E-04 0.22402221E-04 0.24758279E-04
0.27362124E-04 0.30239817E-04 0.33420159E-04 0.36934978E-04
0.40819452E-04 0.45112456E-04 0.49856957E-04 0.55100437E-04
0.60895375E-04 0.67299765E-04 0.74377704E-04 0.82200027E-04
0.90845021E-04 0.10039920E-03 0.11095819E-03 0.12262766E-03
0.13552439E-03 0.14977746E-03 0.16552950E-03 0.18293815E-03
0.20217763E-03 0.22344048E-03 0.24693949E-03 0.27290981E-03
0.30161134E-03 0.33333129E-03 0.36838709E-03 0.40712952E-03
0.44994626E-03 0.49726577E-03 0.54956152E-03 0.60735678E-03
0.67122985E-03 0.74181980E-03 0.81983289E-03 0.90604963E-03
0.10013326E-02 0.11066349E-02 0.12230101E-02 0.13516222E-02
0.14937577E-02 0.16508382E-02 0.18244347E-02 0.20162833E-02
0.22283024E-02 0.24626118E-02 0.27215543E-02 0.30077184E-02
0.33239644E-02 0.36734529E-02 0.40596761E-02 0.44864930E-02
0.49581669E-02 0.54794085E-02 0.60554225E-02 0.66919588E-02
0.73953700E-02 0.81726738E-02 0.90316228E-02 0.99807806E-02
0.11029607E-01 0.12188549E-01 0.13469147E-01 0.14884145E-01
0.16447616E-01 0.18175102E-01 0.20083762E-01 0.22192540E-01
0.24522353E-01 0.27096287E-01 0.29939827E-01 0.33081100E-01
0.36551146E-01 0.40384218E-01 0.44618116E-01 0.49294544E-01
0.54459519E-01 0.60163817E-01 0.66463459E-01 0.73420263E-01
0.81102444E-01 0.89585273E-01 0.98951809E-01 0.10929367E+00
0.12071188E+00 0.13331766E+00 0.14723322E+00 0.16259231E+00
0.17954040E+00 0.19823398E+00 0.21883854E+00 0.24152418E+00
0.26645743E+00 0.29378731E+00 0.32362282E+00 0.35599876E+00
0.39082652E+00 0.42782843E+00 0.46645899E+00 0.50582648E+00
0.54464485E+00 0.58126648E+00 0.61385765E+00 0.64075023E+00
0.66088123E+00 0.67395898E+00 0.68007643E+00 0.67946645E+00
0.67247760E+00 0.65955941E+00 0.64124576E+00 0.61813713E+00
0.59088250E+00 0.56016173E+00 0.52666885E+00 0.49109676E+00
0.45412351E+00 0.41639988E+00 0.37853887E+00 0.34110636E+00
0.30461315E+00 0.26950833E+00 0.23617408E+00 0.20492185E+00
0.17599036E+00 0.14954524E+00 0.12568080E+00 0.10442368E+00
0.85738502E-01 0.69535233E-01 0.55677968E-01 0.43994684E-01
0.34287451E-01 0.26342567E-01 0.19940100E-01 0.14862389E-01
0.10901174E-01 0.78631497E-02 0.55738557E-02 0.38799688E-02
0.26501455E-02 0.17746466E-02 0.11640203E-02 0.74711820E-03
0.46876065E-03 0.28713419E-03 0.17150492E-03 0.99791986E-04
0.56494936E-04 0.31073671E-04 0.16580039E-04 0.85682767E-05
0.42813766E-05 0.20648193E-05 0.95934193E-06 0.42854371E-06
0.18367057E-06 0.75358583E-07 0.29531124E-07 0.11017495E-07
0.38965945E-08 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
Wavefunction 5D
2 1.00
0.11976212E-16 0.13914373E-16 0.16166195E-16 0.18782439E-16
0.21822080E-16 0.25353640E-16 0.29456727E-16 0.34223835E-16
0.39762423E-16 0.46197344E-16 0.53673657E-16 0.62359892E-16
0.72451858E-16 0.84177050E-16 0.97799779E-16 0.11362713E-15
0.13201589E-15 0.15338059E-15 0.17820282E-15 0.20704213E-15
0.24054864E-15 0.27947765E-15 0.32470670E-15 0.37725536E-15
0.43830820E-15 0.50924148E-15 0.59165419E-15 0.68740409E-15
0.79864961E-15 0.92789847E-15 0.10780642E-14 0.12525319E-14
0.14552345E-14 0.16907412E-14 0.19643611E-14 0.22822620E-14
0.26516101E-14 0.30807314E-14 0.35792992E-14 0.41585524E-14
0.48315486E-14 0.56134586E-14 0.65219084E-14 0.75773765E-14
0.88036555E-14 0.10228388E-13 0.11883692E-13 0.13806880E-13
0.16041306E-13 0.18637339E-13 0.21653499E-13 0.25157776E-13
0.29229166E-13 0.33959446E-13 0.39455247E-13 0.45840457E-13
0.53259012E-13 0.61878144E-13 0.71892147E-13 0.83526758E-13
0.97044248E-13 0.11274933E-12 0.13099603E-12 0.15219568E-12
0.17682615E-12 0.20544267E-12 0.23869033E-12 0.27731860E-12
0.32219825E-12 0.37434096E-12 0.43492214E-12 0.50530744E-12
0.58708348E-12 0.68209369E-12 0.79247981E-12 0.92073018E-12
0.10697358E-11 0.12428557E-11 0.14439924E-11 0.16776798E-11
0.19491858E-11 0.22646308E-11 0.26311256E-11 0.30569318E-11
0.35516480E-11 0.41264263E-11 0.47942233E-11 0.55700928E-11
0.64715246E-11 0.75188388E-11 0.87356443E-11 0.10149371E-10
0.11791886E-10 0.13700217E-10 0.15917381E-10 0.18493359E-10
0.21486217E-10 0.24963422E-10 0.29003359E-10 0.33697095E-10
0.39150438E-10 0.45486319E-10 0.52847562E-10 0.61400106E-10
0.71336744E-10 0.82881470E-10 0.96294528E-10 0.11187828E-09
0.12998401E-09 0.15101987E-09 0.17546005E-09 0.20385548E-09
0.23684627E-09 0.27517609E-09 0.31970899E-09 0.37144882E-09
0.43156193E-09 0.50140339E-09 0.58254758E-09 0.67682367E-09
0.78635683E-09 0.91361619E-09 0.10614704E-08 0.12332525E-08
0.14328348E-08 0.16647162E-08 0.19341240E-08 0.22471310E-08
0.26107931E-08 0.30333081E-08 0.35242002E-08 0.40945352E-08
0.47571696E-08 0.55270404E-08 0.64215022E-08 0.74607176E-08
0.86681128E-08 0.10070905E-07 0.11700714E-07 0.13594281E-07
0.15794289E-07 0.18350331E-07 0.21320023E-07 0.24770307E-07
0.28778958E-07 0.33436337E-07 0.38847427E-07 0.45134201E-07
0.52438371E-07 0.60924581E-07 0.70784117E-07 0.82239222E-07
0.95548102E-07 0.11101074E-06 0.12897568E-06 0.14984785E-06
0.17409771E-06 0.20227183E-06 0.23500525E-06 0.27303575E-06
0.31722050E-06 0.36855533E-06 0.42819725E-06 0.49749044E-06
0.57799655E-06 0.67152993E-06 0.78019844E-06 0.90645095E-06
0.10531325E-05 0.12235484E-05 0.14215386E-05 0.16515642E-05
0.19188078E-05 0.22292904E-05 0.25900066E-05 0.30090822E-05
0.34959568E-05 0.40615967E-05 0.47187409E-05 0.54821876E-05
0.63691274E-05 0.73995288E-05 0.85965875E-05 0.99872468E-05
0.11602803E-04 0.13479605E-04 0.15659876E-04 0.18192650E-04
0.21134879E-04 0.24552705E-04 0.28522935E-04 0.33134765E-04
0.38491768E-04 0.44714201E-04 0.51941692E-04 0.60336342E-04
0.70086327E-04 0.81410078E-04 0.94561117E-04 0.10983366E-03
0.12756912E-03 0.14816362E-03 0.17207666E-03 0.19984125E-03
0.23207547E-03 0.26949597E-03 0.31293348E-03 0.36335074E-03
0.42186317E-03 0.48976271E-03 0.56854525E-03 0.65994223E-03
0.76595683E-03 0.88890566E-03 0.10314664E-02 0.11967324E-02
0.13882748E-02 0.16102140E-02 0.18672999E-02 0.21650034E-02
0.25096205E-02 0.29083883E-02 0.33696160E-02 0.39028313E-02
0.45189424E-02 0.52304171E-02 0.60514795E-02 0.69983223E-02
0.80893356E-02 0.93453487E-02 0.10789881E-01 0.12449397E-01
0.14353555E-01 0.16535443E-01 0.19031780E-01 0.21883064E-01
0.25133644E-01 0.28831682E-01 0.33028953E-01 0.37780461E-01
0.43143779E-01 0.49178074E-01 0.55942743E-01 0.63495578E-01
0.71890401E-01 0.81174119E-01 0.91383178E-01 0.10253943E+00
0.11464555E+00 0.12768010E+00 0.14159272E+00 0.15629969E+00
0.17168068E+00 0.18757727E+00 0.20379403E+00 0.22010303E+00
0.23625226E+00 0.25197800E+00 0.26702079E+00 0.28114364E+00
0.29415015E+00 0.30589969E+00 0.31631604E+00 0.32538655E+00
0.33314979E+00 0.33967265E+00 0.34502169E+00 0.34923930E+00
0.35233909E+00 0.35433069E+00 0.35525110E+00 0.35515067E+00
0.35407205E+00 0.35204416E+00 0.34907903E+00 0.34517108E+00
0.34029889E+00 0.33442923E+00 0.32752243E+00 0.31953876E+00
0.31044485E+00 0.30022008E+00 0.28886237E+00 0.27639329E+00
0.26286221E+00 0.24834928E+00 0.23296698E+00 0.21685984E+00
0.20020277E+00 0.18319670E+00 0.16606264E+00 0.14903381E+00
0.13234632E+00 0.11622896E+00 0.10089299E+00 0.86522515E-01
0.73266587E-01 0.61233426E-01 0.50487483E-01 0.41049411E-01
0.32898846E-01 0.25979571E-01 0.20206423E-01 0.15473180E-01
0.11660641E-01 0.86442327E-02 0.63005948E-02 0.45128508E-02
0.31741914E-02 0.21910839E-02 0.14812651E-02 0.98014812E-03
0.63540936E-03 0.40345864E-03 0.25062310E-03 0.15211202E-03
0.90056629E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00
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