test/outcar/10-01-FIN.OUTCAR in vasputils-0.0.12 vs test/outcar/10-01-FIN.OUTCAR in vasputils-0.1.1
- old
+ new
@@ -28,410 +28,410 @@
----------------------------------------- Iteration 8( 1) ---------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
- POTLOK: VPU time 0.10: CPU time 0.10
- SETDIJ: VPU time 0.01: CPU time 0.01
- EDDAV : VPU time 3.48: CPU time 3.48
- DOS : VPU time 0.00: CPU time 0.00
- ------------------------------------------
- LOOP: VPU time 3.60: CPU time 3.60
+ POTLOK: VPU time 0.10: CPU time 0.10
+ SETDIJ: VPU time 0.01: CPU time 0.01
+ EDDAV : VPU time 3.48: CPU time 3.48
+ DOS : VPU time 0.00: CPU time 0.00
+ ------------------------------------------
+ LOOP: VPU time 3.60: CPU time 3.60
- eigenvalue-minimisations : 171
- total energy-change (2. order) : 0.1346731E-05 (-0.3915340E-06)
- number of electron 14.0000034 magnetization
- augmentation part 3.9762408 magnetization
+ eigenvalue-minimisations : 171
+ total energy-change (2. order) : 0.1346731E-05 (-0.3915340E-06)
+ number of electron 14.0000034 magnetization
+ augmentation part 3.9762408 magnetization
- Free energy of the ion-electron system (eV)
- ---------------------------------------------------
- alpha Z PSCENC = 36.52272920
- Ewald energy TEWEN = -418.92039691
- -1/2 Hartree DENC = -191.66166444
- -V(xc)+E(xc) XCENC = 54.37853182
- PAW double counting = 347.32911788 -420.52150501
- entropy T*S EENTRO = 0.00000000
- eigenvalues EBANDS = -296.99290257
- atomic energy EATOM = 874.21759459
- ---------------------------------------------------
- free energy TOTEN = -15.64849543 eV
+ Free energy of the ion-electron system (eV)
+ ---------------------------------------------------
+ alpha Z PSCENC = 36.52272920
+ Ewald energy TEWEN = -418.92039691
+ -1/2 Hartree DENC = -191.66166444
+ -V(xc)+E(xc) XCENC = 54.37853182
+ PAW double counting = 347.32911788 -420.52150501
+ entropy T*S EENTRO = 0.00000000
+ eigenvalues EBANDS = -296.99290257
+ atomic energy EATOM = 874.21759459
+ ---------------------------------------------------
+ free energy TOTEN = -15.64849543 eV
- energy without entropy = -15.64849543 energy(sigma->0) = -15.64849543
+ energy without entropy = -15.64849543 energy(sigma->0) = -15.64849543
--------------------------------------------------------------------------------------------------------
- average (electrostatic) potential at core
- the test charge radii are 0.8577 0.7536
- (the norm of the test charge is 1.0000)
- 1 -14.8122 2 -15.1230 3 -15.1230 4 -65.9760
-
-
-
- E-fermi : 0.4346 XC(G=0): -8.7357 alpha+bet :-10.9799
- add alpha+bet to get absolut eigen values
+ average (electrostatic) potential at core
+ the test charge radii are 0.8577 0.7536
+ (the norm of the test charge is 1.0000)
+ 1 -14.8122 2 -15.1230 3 -15.1230 4 -65.9760
+
+
+
+ E-fermi : 0.4346 XC(G=0): -8.7357 alpha+bet :-10.9799
+ add alpha+bet to get absolut eigen values
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--------------------------------------------------------------------------------------------------------
- soft charge-density along one line, spin component 1
- 0 1 2 3 4 5 6 7 8 9
+ soft charge-density along one line, spin component 1
+ 0 1 2 3 4 5 6 7 8 9
x 10.0238 3.5598 0.9256 0.7063 -0.0433 -0.0469 -0.0075 -0.0053 -0.0010 -0.0001
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y 10.0238 3.5598 0.9256 0.7063 -0.0433 -0.0469 -0.0075 -0.0053 -0.0010 -0.0001
y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
z 10.0238 5.1103 3.0447 0.7918 0.5321 0.0295 0.0229 -0.0187 -0.0053 -0.0030
z -0.0008 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
z 0.0000 0.0000
- total charge-density along one line
+ total charge-density along one line
x 14.0000 3.7454 1.0658 1.9863 -0.0034 -0.0347 -0.0240 -0.0063 -0.0013 0.0006
x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
x 0.0000
y 14.0000 3.7454 1.0658 1.9863 -0.0034 -0.0347 -0.0240 -0.0063 -0.0013 0.0006
y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
y 0.0000
z 14.0000 6.4656 5.9483 1.5138 1.5633 0.1969 0.1208 -0.0172 -0.0187 -0.0036
z 0.0027 0.0003 -0.0011 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000
z 0.0000 0.0000
-
- pseudopotential strength for first ion, spin component: 1
+
+ pseudopotential strength for first ion, spin component: 1
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+ total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
- CHARGE: VPU time 0.33: CPU time 0.33
- FORLOC: VPU time 0.01: CPU time 0.01
- FORNL : VPU time 2.14: CPU time 2.14
- STRESS: VPU time 6.39: CPU time 6.39
- FORHAR: VPU time 0.02: CPU time 0.02
- MIXING: VPU time 0.00: CPU time 0.00
- d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.8423054E-03-0.842E-03
- d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1021589E+01-0.102E+01
+ CHARGE: VPU time 0.33: CPU time 0.33
+ FORLOC: VPU time 0.01: CPU time 0.01
+ FORNL : VPU time 2.14: CPU time 2.14
+ STRESS: VPU time 6.39: CPU time 6.39
+ FORHAR: VPU time 0.02: CPU time 0.02
+ MIXING: VPU time 0.00: CPU time 0.00
+ d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.8423054E-03-0.842E-03
+ d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1021589E+01-0.102E+01
--------------------------------------------------------------------------------------------------------
- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
- ---------------------------------------------------
- free energy TOTEN = -15.648495 eV
+ FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
+ ---------------------------------------------------
+ free energy TOTEN = -15.648495 eV
- energy without entropy= -15.648495 energy(sigma->0) = -15.648495
-
+ energy without entropy= -15.648495 energy(sigma->0) = -15.648495
+
- FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
- Direction X Y Z XY YZ ZX
- --------------------------------------------------------------------------------------
- Alpha Z 36.52 36.52 36.52
- Ewald -101.50 -101.50 -215.93 0.00 0.00 0.00
- Hartree 92.47 92.47 6.71 0.00 0.00 0.00
- E(xc) -58.39 -58.39 -58.47 0.00 0.00 0.00
- Local -33.72 -33.72 167.28 0.00 0.00 0.00
- n-local -71.08 -71.27 -70.61 0.16 0.45 0.44
- augment -25.96 -25.96 -25.87 0.00 0.00 0.00
- Kinetic 160.36 163.07 160.31 -3.66 -2.59 -2.51
- -------------------------------------------------------------------------------------
- Total -0.04 -0.04 -0.05 0.00 0.00 0.00
- in kB -1.60 -1.60 -1.93 0.00 0.00 0.00
- external pressure = -1.71 kB Pullay stress = 0.00 kB
+ FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
+ Direction X Y Z XY YZ ZX
+ --------------------------------------------------------------------------------------
+ Alpha Z 36.52 36.52 36.52
+ Ewald -101.50 -101.50 -215.93 0.00 0.00 0.00
+ Hartree 92.47 92.47 6.71 0.00 0.00 0.00
+ E(xc) -58.39 -58.39 -58.47 0.00 0.00 0.00
+ Local -33.72 -33.72 167.28 0.00 0.00 0.00
+ n-local -71.08 -71.27 -70.61 0.16 0.45 0.44
+ augment -25.96 -25.96 -25.87 0.00 0.00 0.00
+ Kinetic 160.36 163.07 160.31 -3.66 -2.59 -2.51
+ -------------------------------------------------------------------------------------
+ Total -0.04 -0.04 -0.05 0.00 0.00 0.00
+ in kB -1.60 -1.60 -1.93 0.00 0.00 0.00
+ external pressure = -1.71 kB Pullay stress = 0.00 kB
- VOLUME and BASIS-vectors are now :
- -----------------------------------------------------------------------------
- energy-cutoff : 400.00
- volume of cell : 43.84
- direct lattice vectors reciprocal lattice vectors
- 3.621821838 0.000000000 0.000000000 0.276104139 0.159408799 0.000000000
- -1.810910919 3.136589720 0.000000000 0.000000000 0.318817598 0.000000000
- 0.000000000 0.000000000 3.858680385 0.000000000 0.000000000 0.259155955
+ VOLUME and BASIS-vectors are now :
+ -----------------------------------------------------------------------------
+ energy-cutoff : 400.00
+ volume of cell : 43.84
+ direct lattice vectors reciprocal lattice vectors
+ 3.621821838 0.000000000 0.000000000 0.276104139 0.159408799 0.000000000
+ -1.810910919 3.136589720 0.000000000 0.000000000 0.318817598 0.000000000
+ 0.000000000 0.000000000 3.858680385 0.000000000 0.000000000 0.259155955
- length of vectors
- 3.621821838 3.621821838 3.858680385 0.318817598 0.318817598 0.259155955
+ length of vectors
+ 3.621821838 3.621821838 3.858680385 0.318817598 0.318817598 0.259155955
- FORCES acting on ions
- electron-ion (+dipol) ewald-force non-local-force convergence-correction
- -----------------------------------------------------------------------------------------------
- -.884E-15 0.181E-14 -.104E-13 0.265E-15 -.331E-17 -.104E-14 -.700E-25 -.603E-24 -.155E-27 -.136E-14 -.206E-14 0.404E-14
- -.424E-05 0.214E-04 -.391E-14 -.365E-11 0.216E-11 -.162E-15 0.972E-17 -.138E-16 -.191E-18 -.115E-06 0.210E-05 0.388E-14
- 0.424E-05 -.214E-04 -.833E-15 0.366E-11 -.216E-11 -.164E-15 0.232E-16 0.137E-16 -.162E-18 0.115E-06 -.210E-05 0.325E-14
- -.144E-13 -.766E-15 -.347E-14 -.282E-14 -.128E-14 0.142E-14 0.137E-25 0.761E-25 -.741E-27 -.169E-14 -.439E-14 0.299E-14
- -----------------------------------------------------------------------------------------------
- -.392E-14 -.467E-14 -.187E-13 0.203E-15 -.713E-15 0.466E-16 0.329E-16 -.983E-19 -.353E-18 -.296E-15 -.122E-13 0.141E-13
-
-
- POSITION TOTAL-FORCE (eV/Angst)
- -----------------------------------------------------------------------------------
- 0.00000 0.00000 1.92934 0.000000 0.000000 0.000000
- 0.00000 2.09106 0.00000 0.000000 0.000000 0.000000
- 1.81091 1.04553 0.00000 0.000000 0.000000 0.000000
- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
- -----------------------------------------------------------------------------------
- total drift: 0.000000 0.000000 0.000000
+ FORCES acting on ions
+ electron-ion (+dipol) ewald-force non-local-force convergence-correction
+ -----------------------------------------------------------------------------------------------
+ -.884E-15 0.181E-14 -.104E-13 0.265E-15 -.331E-17 -.104E-14 -.700E-25 -.603E-24 -.155E-27 -.136E-14 -.206E-14 0.404E-14
+ -.424E-05 0.214E-04 -.391E-14 -.365E-11 0.216E-11 -.162E-15 0.972E-17 -.138E-16 -.191E-18 -.115E-06 0.210E-05 0.388E-14
+ 0.424E-05 -.214E-04 -.833E-15 0.366E-11 -.216E-11 -.164E-15 0.232E-16 0.137E-16 -.162E-18 0.115E-06 -.210E-05 0.325E-14
+ -.144E-13 -.766E-15 -.347E-14 -.282E-14 -.128E-14 0.142E-14 0.137E-25 0.761E-25 -.741E-27 -.169E-14 -.439E-14 0.299E-14
+ -----------------------------------------------------------------------------------------------
+ -.392E-14 -.467E-14 -.187E-13 0.203E-15 -.713E-15 0.466E-16 0.329E-16 -.983E-19 -.353E-18 -.296E-15 -.122E-13 0.141E-13
+
+
+ POSITION TOTAL-FORCE (eV/Angst)
+ -----------------------------------------------------------------------------------
+ 0.00000 0.00000 1.92934 0.000000 0.000000 0.000000
+ 0.00000 2.09106 0.00000 0.000000 0.000000 0.000000
+ 1.81091 1.04553 0.00000 0.000000 0.000000 0.000000
+ 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
+ -----------------------------------------------------------------------------------
+ total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
-
- reached required accuracy - stopping structural energy minimisation
- writing wavefunctions
- LOOP+: VPU time 37.03: CPU time 37.03
-
-
- General timing and accounting informations for this job:
- ========================================================
-
- Total CPU time used (sec): 164.142
- User time (sec): 153.842
- System time (sec): 10.301
- Elapsed time (sec): 164.134
-
- Maximum memory used (kb): 39648.
- Average memory used (kb): 0.
-
- Minor page faults: 3744776
- Major page faults: 0
- Voluntary context switches: 1
+
+ reached required accuracy - stopping structural energy minimisation
+ writing wavefunctions
+ LOOP+: VPU time 37.03: CPU time 37.03
+
+
+ General timing and accounting informations for this job:
+ ========================================================
+
+ Total CPU time used (sec): 164.142
+ User time (sec): 153.842
+ System time (sec): 10.301
+ Elapsed time (sec): 164.134
+
+ Maximum memory used (kb): 39648.
+ Average memory used (kb): 0.
+
+ Minor page faults: 3744776
+ Major page faults: 0
+ Voluntary context switches: 1